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/repRP17-81e048d7/inputs/seq.fa first_line: R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/repRP17-81e048d7/inputs/seq.fa: 1 curr_seq: _CGUGGUUAGGGCCACGUUAAAUAGUUGCUUAAGCCCUAAGCGUUGAUAAAUAUCAGGUGCAA_ chainIds_rna: _A_, chainIds_protein: __ chainId: A, chainSeq: CGUGGUUAGGGCCACGUUAAAUAGUUGCUUAAGCCCUAAGCGUUGAUAAAUAUCAGGUGCAA 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 62 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: 315 n_atoms_counter: 315 Fraction Of RNA Moves = 1.000000 Fraction Of Protein Moves = 0.000000 EntireStructure::rnaStruct limitingSphereRadius : 62.000000 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/repRP17-81e048d7/inputs/seq.fa first_line: R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/repRP17-81e048d7/inputs/seq.fa: 1 curr_seq: _CGUGGUUAGGGCCACGUUAAAUAGUUGCUUAAGCCCUAAGCGUUGAUAAAUAUCAGGUGCAA_ chainIds_rna: _A_, chainIds_protein: __ chainId: A, chainSeq: CGUGGUUAGGGCCACGUUAAAUAGUUGCUUAAGCCCUAAGCGUUGAUAAAUAUCAGGUGCAA 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 62 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: 315 n_atoms_counter: 315 Fraction Of RNA Moves = 1.000000 Fraction Of Protein Moves = 0.000000 EntireStructure::rnaStruct limitingSphereRadius : 62.000000 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/repRP17-81e048d7/inputs/seq.fa first_line: R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/repRP17-81e048d7/inputs/seq.fa: 1 curr_seq: _CGUGGUUAGGGCCACGUUAAAUAGUUGCUUAAGCCCUAAGCGUUGAUAAAUAUCAGGUGCAA_ chainIds_rna: _A_, chainIds_protein: __ chainId: A, chainSeq: CGUGGUUAGGGCCACGUUAAAUAGUUGCUUAAGCCCUAAGCGUUGAUAAAUAUCAGGUGCAA 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 62 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: 315 n_atoms_counter: 315 Fraction Of RNA Moves = 1.000000 Fraction Of Protein Moves = 0.000000 EntireStructure::rnaStruct limitingSphereRadius : 62.000000 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/repRP17-81e048d7/inputs/seq.fa first_line: R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/repRP17-81e048d7/inputs/seq.fa: 1 curr_seq: _CGUGGUUAGGGCCACGUUAAAUAGUUGCUUAAGCCCUAAGCGUUGAUAAAUAUCAGGUGCAA_ chainIds_rna: _A_, chainIds_protein: __ chainId: A, chainSeq: CGUGGUUAGGGCCACGUUAAAUAGUUGCUUAAGCCCUAAGCGUUGAUAAAUAUCAGGUGCAA 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 62 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: 315 n_atoms_counter: 315 Fraction Of RNA Moves = 1.000000 Fraction Of Protein Moves = 0.000000 EntireStructure::rnaStruct limitingSphereRadius : 62.000000 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/repRP17-81e048d7/inputs/seq.fa first_line: R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/repRP17-81e048d7/inputs/seq.fa: 1 curr_seq: _CGUGGUUAGGGCCACGUUAAAUAGUUGCUUAAGCCCUAAGCGUUGAUAAAUAUCAGGUGCAA_ chainIds_rna: _A_, chainIds_protein: __ chainId: A, chainSeq: CGUGGUUAGGGCCACGUUAAAUAGUUGCUUAAGCCCUAAGCGUUGAUAAAUAUCAGGUGCAA 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 62 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: 315 n_atoms_counter: 315 Fraction Of RNA Moves = 1.000000 Fraction Of Protein Moves = 0.000000 EntireStructure::rnaStruct limitingSphereRadius : 62.000000 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/repRP17-81e048d7/inputs/seq.fa first_line: R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/repRP17-81e048d7/inputs/seq.fa: 1 curr_seq: _CGUGGUUAGGGCCACGUUAAAUAGUUGCUUAAGCCCUAAGCGUUGAUAAAUAUCAGGUGCAA_ chainIds_rna: _A_, chainIds_protein: __ chainId: A, chainSeq: CGUGGUUAGGGCCACGUUAAAUAGUUGCUUAAGCCCUAAGCGUUGAUAAAUAUCAGGUGCAA 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 62 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: 315 n_atoms_counter: 315 Fraction Of RNA Moves = 1.000000 Fraction Of Protein Moves = 0.000000 EntireStructure::rnaStruct limitingSphereRadius : 62.000000 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/repRP17-81e048d7/inputs/seq.fa first_line: R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/repRP17-81e048d7/inputs/seq.fa: 1 curr_seq: _CGUGGUUAGGGCCACGUUAAAUAGUUGCUUAAGCCCUAAGCGUUGAUAAAUAUCAGGUGCAA_ chainIds_rna: _A_, chainIds_protein: __ chainId: A, chainSeq: CGUGGUUAGGGCCACGUUAAAUAGUUGCUUAAGCCCUAAGCGUUGAUAAAUAUCAGGUGCAA 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 62 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: 315 n_atoms_counter: 315 Fraction Of RNA Moves = 1.000000 Fraction Of Protein Moves = 0.000000 EntireStructure::rnaStruct limitingSphereRadius : 62.000000 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/repRP17-81e048d7/inputs/seq.fa first_line: R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/repRP17-81e048d7/inputs/seq.fa: 1 curr_seq: _CGUGGUUAGGGCCACGUUAAAUAGUUGCUUAAGCCCUAAGCGUUGAUAAAUAUCAGGUGCAA_ chainIds_rna: _A_, chainIds_protein: __ chainId: A, chainSeq: CGUGGUUAGGGCCACGUUAAAUAGUUGCUUAAGCCCUAAGCGUUGAUAAAUAUCAGGUGCAA 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 62 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: 315 n_atoms_counter: 315 Fraction Of RNA Moves = 1.000000 Fraction Of Protein Moves = 0.000000 EntireStructure::rnaStruct limitingSphereRadius : 62.000000 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/repRP17-81e048d7/inputs/seq.fa first_line: R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/repRP17-81e048d7/inputs/seq.fa: 1 curr_seq: _CGUGGUUAGGGCCACGUUAAAUAGUUGCUUAAGCCCUAAGCGUUGAUAAAUAUCAGGUGCAA_ chainIds_rna: _A_, chainIds_protein: __ chainId: A, chainSeq: CGUGGUUAGGGCCACGUUAAAUAGUUGCUUAAGCCCUAAGCGUUGAUAAAUAUCAGGUGCAA 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 62 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: 315 n_atoms_counter: 315 Fraction Of RNA Moves = 1.000000 Fraction Of Protein Moves = 0.000000 EntireStructure::rnaStruct limitingSphereRadius : 62.000000 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/repRP17-81e048d7/inputs/seq.fa first_line: R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/repRP17-81e048d7/inputs/seq.fa: 1 curr_seq: _CGUGGUUAGGGCCACGUUAAAUAGUUGCUUAAGCCCUAAGCGUUGAUAAAUAUCAGGUGCAA_ chainIds_rna: _A_, chainIds_protein: __ chainId: A, chainSeq: CGUGGUUAGGGCCACGUUAAAUAGUUGCUUAAGCCCUAAGCGUUGAUAAAUAUCAGGUGCAA 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 62 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: 315 n_atoms_counter: 315 Fraction Of RNA Moves = 1.000000 Fraction Of Protein Moves = 0.000000 EntireStructure::rnaStruct limitingSphereRadius : 62.000000 DONE before calcCenterOfMass(); after calcCenterOfMass(); before calcTotalEnergy(); after calcTotalEnergy(); after entireStruct->initialize(input) leaving: void SimulatedAnnealing::chooseTypeOfChain(struct InputParam input) number of iterations = 8000000 trajectory write in every 16000 iterations after each trajectory write attempt of changing replicas will be done replica Temperature = 1.350 successfully initiated .calculating program compiled for parallel execution of replicas in Replica Exchange MC method program can utilize maximum as many CPU cores as replicas, in this case: 10 ================================== temp. level: 1, replica: 1 ===================================== Write number: 1 Temperature: 0.900000 Total energy: -245.826372 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -245.826372 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -245.826372 (E_RNA) where: Base-Base interactions energy: -4.200 where: short stacking energy: -4.200 Base-Backbone interact. energy: -0.000 local terms energy: -241.625857 where: bonds (distance) C4'-P energy: -60.238 bonds (distance) P-C4' energy: -56.363 flat angles C4'-P-C4' energy: -45.522 flat angles P-C4'-P energy: -52.072 tors. eta vs tors. theta energy: -27.431 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 1 Temperature: 0.950000 Total energy: -245.826372 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -245.826372 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -245.826372 (E_RNA) where: Base-Base interactions energy: -4.200 where: short stacking energy: -4.200 Base-Backbone interact. energy: -0.000 local terms energy: -241.625857 where: bonds (distance) C4'-P energy: -60.238 bonds (distance) P-C4' energy: -56.363 flat angles C4'-P-C4' energy: -45.522 flat angles P-C4'-P energy: -52.072 tors. eta vs tors. theta energy: -27.431 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: 3 ===================================== Write number: 1 Temperature: 1.000000 Total energy: -245.826372 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -245.826372 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -245.826372 (E_RNA) where: Base-Base interactions energy: -4.200 where: short stacking energy: -4.200 Base-Backbone interact. energy: -0.000 local terms energy: -241.625857 where: bonds (distance) C4'-P energy: -60.238 bonds (distance) P-C4' energy: -56.363 flat angles C4'-P-C4' energy: -45.522 flat angles P-C4'-P energy: -52.072 tors. eta vs tors. theta energy: -27.431 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: 4, replica: 4 ===================================== Write number: 1 Temperature: 1.050000 Total energy: -245.826372 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -245.826372 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -245.826372 (E_RNA) where: Base-Base interactions energy: -4.200 where: short stacking energy: -4.200 Base-Backbone interact. energy: -0.000 local terms energy: -241.625857 where: bonds (distance) C4'-P energy: -60.238 bonds (distance) P-C4' energy: -56.363 flat angles C4'-P-C4' energy: -45.522 flat angles P-C4'-P energy: -52.072 tors. eta vs tors. theta energy: -27.431 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 1 Temperature: 1.100000 Total energy: -245.826372 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -245.826372 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -245.826372 (E_RNA) where: Base-Base interactions energy: -4.200 where: short stacking energy: -4.200 Base-Backbone interact. energy: -0.000 local terms energy: -241.625857 where: bonds (distance) C4'-P energy: -60.238 bonds (distance) P-C4' energy: -56.363 flat angles C4'-P-C4' energy: -45.522 flat angles P-C4'-P energy: -52.072 tors. eta vs tors. theta energy: -27.431 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 1 Temperature: 1.150000 Total energy: -245.826372 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -245.826372 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -245.826372 (E_RNA) where: Base-Base interactions energy: -4.200 where: short stacking energy: -4.200 Base-Backbone interact. energy: -0.000 local terms energy: -241.625857 where: bonds (distance) C4'-P energy: -60.238 bonds (distance) P-C4' energy: -56.363 flat angles C4'-P-C4' energy: -45.522 flat angles P-C4'-P energy: -52.072 tors. eta vs tors. theta energy: -27.431 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 1 Temperature: 1.200000 Total energy: -245.826372 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -245.826372 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -245.826372 (E_RNA) where: Base-Base interactions energy: -4.200 where: short stacking energy: -4.200 Base-Backbone interact. energy: -0.000 local terms energy: -241.625857 where: bonds (distance) C4'-P energy: -60.238 bonds (distance) P-C4' energy: -56.363 flat angles C4'-P-C4' energy: -45.522 flat angles P-C4'-P energy: -52.072 tors. eta vs tors. theta energy: -27.431 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: 8 ===================================== Write number: 1 Temperature: 1.250000 Total energy: -245.826372 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -245.826372 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -245.826372 (E_RNA) where: Base-Base interactions energy: -4.200 where: short stacking energy: -4.200 Base-Backbone interact. energy: -0.000 local terms energy: -241.625857 where: bonds (distance) C4'-P energy: -60.238 bonds (distance) P-C4' energy: -56.363 flat angles C4'-P-C4' energy: -45.522 flat angles P-C4'-P energy: -52.072 tors. eta vs tors. theta energy: -27.431 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 1 Temperature: 1.300000 Total energy: -245.826372 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -245.826372 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -245.826372 (E_RNA) where: Base-Base interactions energy: -4.200 where: short stacking energy: -4.200 Base-Backbone interact. energy: -0.000 local terms energy: -241.625857 where: bonds (distance) C4'-P energy: -60.238 bonds (distance) P-C4' energy: -56.363 flat angles C4'-P-C4' energy: -45.522 flat angles P-C4'-P energy: -52.072 tors. eta vs tors. theta energy: -27.431 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: 10 ===================================== Write number: 1 Temperature: 1.350000 Total energy: -245.826372 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -245.826372 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -245.826372 (E_RNA) where: Base-Base interactions energy: -4.200 where: short stacking energy: -4.200 Base-Backbone interact. energy: -0.000 local terms energy: -241.625857 where: bonds (distance) C4'-P energy: -60.238 bonds (distance) P-C4' energy: -56.363 flat angles C4'-P-C4' energy: -45.522 flat angles P-C4'-P energy: -52.072 tors. eta vs tors. theta energy: -27.431 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 2 Temperature: 0.900000 Total energy: -344.659357 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -344.659357 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -344.659357 (E_RNA) where: Base-Base interactions energy: -165.626 where: short stacking energy: -143.569 Base-Backbone interact. energy: -0.360 local terms energy: -178.673313 where: bonds (distance) C4'-P energy: -37.521 bonds (distance) P-C4' energy: -41.976 flat angles C4'-P-C4' energy: -38.252 flat angles P-C4'-P energy: -30.028 tors. eta vs tors. theta energy: -30.897 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: 2 ===================================== Write number: 2 Temperature: 0.950000 Total energy: -338.651409 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -338.651409 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -338.651409 (E_RNA) where: Base-Base interactions energy: -144.127 where: short stacking energy: -130.601 Base-Backbone interact. energy: -0.157 local terms energy: -194.366829 where: bonds (distance) C4'-P energy: -40.657 bonds (distance) P-C4' energy: -45.662 flat angles C4'-P-C4' energy: -44.679 flat angles P-C4'-P energy: -29.946 tors. eta vs tors. theta energy: -33.424 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 2 Temperature: 1.000000 Total energy: -305.655478 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -305.655478 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -305.655478 (E_RNA) where: Base-Base interactions energy: -148.256 where: short stacking energy: -119.015 Base-Backbone interact. energy: 0.687 local terms energy: -158.086484 where: bonds (distance) C4'-P energy: -41.222 bonds (distance) P-C4' energy: -32.790 flat angles C4'-P-C4' energy: -41.232 flat angles P-C4'-P energy: -22.825 tors. eta vs tors. theta energy: -20.018 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 2 Temperature: 1.050000 Total energy: -263.957207 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -263.957207 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -263.957207 (E_RNA) where: Base-Base interactions energy: -112.539 where: short stacking energy: -75.590 Base-Backbone interact. energy: -0.963 local terms energy: -150.455856 where: bonds (distance) C4'-P energy: -39.784 bonds (distance) P-C4' energy: -36.311 flat angles C4'-P-C4' energy: -39.506 flat angles P-C4'-P energy: -22.804 tors. eta vs tors. theta energy: -12.051 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: 5 ===================================== Write number: 2 Temperature: 1.100000 Total energy: -275.684578 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -275.684578 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -275.684578 (E_RNA) where: Base-Base interactions energy: -114.073 where: short stacking energy: -114.073 Base-Backbone interact. energy: -0.081 local terms energy: -161.530503 where: bonds (distance) C4'-P energy: -37.880 bonds (distance) P-C4' energy: -33.742 flat angles C4'-P-C4' energy: -32.428 flat angles P-C4'-P energy: -23.528 tors. eta vs tors. theta energy: -33.953 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: 6, replica: 6 ===================================== Write number: 2 Temperature: 1.150000 Total energy: -303.387589 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -303.387589 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -303.387589 (E_RNA) where: Base-Base interactions energy: -155.337 where: short stacking energy: -91.092 Base-Backbone interact. energy: -0.970 local terms energy: -147.080701 where: bonds (distance) C4'-P energy: -37.730 bonds (distance) P-C4' energy: -43.286 flat angles C4'-P-C4' energy: -39.324 flat angles P-C4'-P energy: -16.416 tors. eta vs tors. theta energy: -10.324 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: 2 Temperature: 1.200000 Total energy: -250.057902 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -250.057902 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -250.057902 (E_RNA) where: Base-Base interactions energy: -35.090 where: short stacking energy: -35.090 Base-Backbone interact. energy: -0.000 local terms energy: -214.968173 where: bonds (distance) C4'-P energy: -48.406 bonds (distance) P-C4' energy: -47.295 flat angles C4'-P-C4' energy: -47.103 flat angles P-C4'-P energy: -48.473 tors. eta vs tors. theta energy: -23.691 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: 2 Temperature: 1.250000 Total energy: -251.287591 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -251.287591 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -251.287591 (E_RNA) where: Base-Base interactions energy: -26.203 where: short stacking energy: -26.203 Base-Backbone interact. energy: -0.000 local terms energy: -225.084652 where: bonds (distance) C4'-P energy: -52.058 bonds (distance) P-C4' energy: -52.547 flat angles C4'-P-C4' energy: -44.907 flat angles P-C4'-P energy: -48.987 tors. eta vs tors. theta energy: -26.585 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: 9 ===================================== Write number: 2 Temperature: 1.300000 Total energy: -247.017661 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -247.017661 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -247.017661 (E_RNA) where: Base-Base interactions energy: -13.117 where: short stacking energy: -13.117 Base-Backbone interact. energy: -0.000 local terms energy: -233.900118 where: bonds (distance) C4'-P energy: -55.999 bonds (distance) P-C4' energy: -55.141 flat angles C4'-P-C4' energy: -44.848 flat angles P-C4'-P energy: -51.500 tors. eta vs tors. theta energy: -26.413 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: 10 ===================================== Write number: 2 Temperature: 1.350000 Total energy: -248.612316 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -248.612316 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -248.612316 (E_RNA) where: Base-Base interactions energy: -11.968 where: short stacking energy: -11.968 Base-Backbone interact. energy: -0.000 local terms energy: -236.644627 where: bonds (distance) C4'-P energy: -57.203 bonds (distance) P-C4' energy: -55.402 flat angles C4'-P-C4' energy: -45.933 flat angles P-C4'-P energy: -51.538 tors. eta vs tors. theta energy: -26.569 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 3 Temperature: 0.900000 Total energy: -427.412830 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -427.412830 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -427.412830 (E_RNA) where: Base-Base interactions energy: -247.237 where: short stacking energy: -132.638 Base-Backbone interact. energy: -1.220 local terms energy: -178.955482 where: bonds (distance) C4'-P energy: -40.035 bonds (distance) P-C4' energy: -40.951 flat angles C4'-P-C4' energy: -42.684 flat angles P-C4'-P energy: -26.459 tors. eta vs tors. theta energy: -28.826 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 3 Temperature: 0.950000 Total energy: -420.284563 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -420.284563 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -420.284563 (E_RNA) where: Base-Base interactions energy: -241.519 where: short stacking energy: -136.557 Base-Backbone interact. energy: -0.589 local terms energy: -178.177000 where: bonds (distance) C4'-P energy: -33.356 bonds (distance) P-C4' energy: -38.912 flat angles C4'-P-C4' energy: -39.789 flat angles P-C4'-P energy: -29.798 tors. eta vs tors. theta energy: -36.322 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 3 Temperature: 1.000000 Total energy: -376.541973 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -376.541973 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -376.541973 (E_RNA) where: Base-Base interactions energy: -213.881 where: short stacking energy: -116.261 Base-Backbone interact. energy: 0.943 local terms energy: -163.603973 where: bonds (distance) C4'-P energy: -41.332 bonds (distance) P-C4' energy: -45.185 flat angles C4'-P-C4' energy: -36.537 flat angles P-C4'-P energy: -23.754 tors. eta vs tors. theta energy: -16.796 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: 5 ===================================== Write number: 3 Temperature: 1.050000 Total energy: -267.817547 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -267.817547 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -267.817547 (E_RNA) where: Base-Base interactions energy: -108.106 where: short stacking energy: -98.512 Base-Backbone interact. energy: -0.248 local terms energy: -159.462733 where: bonds (distance) C4'-P energy: -38.382 bonds (distance) P-C4' energy: -41.632 flat angles C4'-P-C4' energy: -41.105 flat angles P-C4'-P energy: -23.477 tors. eta vs tors. theta energy: -14.867 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 3 Temperature: 1.100000 Total energy: -294.945266 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -294.945266 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -294.945266 (E_RNA) where: Base-Base interactions energy: -152.909 where: short stacking energy: -90.132 Base-Backbone interact. energy: -0.572 local terms energy: -141.464226 where: bonds (distance) C4'-P energy: -33.137 bonds (distance) P-C4' energy: -38.358 flat angles C4'-P-C4' energy: -29.937 flat angles P-C4'-P energy: -25.523 tors. eta vs tors. theta energy: -14.509 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 3 Temperature: 1.150000 Total energy: -316.788215 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -316.788215 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -316.788215 (E_RNA) where: Base-Base interactions energy: -150.906 where: short stacking energy: -101.350 Base-Backbone interact. energy: 4.018 local terms energy: -169.900694 where: bonds (distance) C4'-P energy: -34.715 bonds (distance) P-C4' energy: -39.005 flat angles C4'-P-C4' energy: -39.780 flat angles P-C4'-P energy: -28.063 tors. eta vs tors. theta energy: -28.338 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: 7 ===================================== Write number: 3 Temperature: 1.200000 Total energy: -299.398638 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -299.398638 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -299.398638 (E_RNA) where: Base-Base interactions energy: -161.965 where: short stacking energy: -79.304 Base-Backbone interact. energy: 1.547 local terms energy: -138.980170 where: bonds (distance) C4'-P energy: -35.079 bonds (distance) P-C4' energy: -38.730 flat angles C4'-P-C4' energy: -39.199 flat angles P-C4'-P energy: -16.854 tors. eta vs tors. theta energy: -9.118 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: 8, replica: 8 ===================================== Write number: 3 Temperature: 1.250000 Total energy: -200.731182 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -200.731182 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -200.731182 (E_RNA) where: Base-Base interactions energy: -82.951 where: short stacking energy: -81.336 Base-Backbone interact. energy: -1.404 local terms energy: -116.376804 where: bonds (distance) C4'-P energy: -30.971 bonds (distance) P-C4' energy: -30.804 flat angles C4'-P-C4' energy: -26.814 flat angles P-C4'-P energy: -23.282 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: 9, replica: 9 ===================================== Write number: 3 Temperature: 1.300000 Total energy: -221.287928 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -221.287928 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -221.287928 (E_RNA) where: Base-Base interactions energy: -112.411 where: short stacking energy: -73.533 Base-Backbone interact. energy: -0.105 local terms energy: -108.771912 where: bonds (distance) C4'-P energy: -27.977 bonds (distance) P-C4' energy: -32.660 flat angles C4'-P-C4' energy: -20.722 flat angles P-C4'-P energy: -21.675 tors. eta vs tors. theta energy: -5.737 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 3 Temperature: 1.350000 Total energy: -175.941998 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -175.941998 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -175.941998 (E_RNA) where: Base-Base interactions energy: -69.529 where: short stacking energy: -49.775 Base-Backbone interact. energy: -0.659 local terms energy: -105.753442 where: bonds (distance) C4'-P energy: -32.002 bonds (distance) P-C4' energy: -35.363 flat angles C4'-P-C4' energy: -30.674 flat angles P-C4'-P energy: -14.226 tors. eta vs tors. theta energy: 6.511 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: 2 ===================================== Write number: 4 Temperature: 0.900000 Total energy: -491.709078 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -491.709078 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -491.709078 (E_RNA) where: Base-Base interactions energy: -303.648 where: short stacking energy: -166.199 Base-Backbone interact. energy: -0.355 local terms energy: -187.706030 where: bonds (distance) C4'-P energy: -37.189 bonds (distance) P-C4' energy: -35.106 flat angles C4'-P-C4' energy: -45.094 flat angles P-C4'-P energy: -24.963 tors. eta vs tors. theta energy: -45.355 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 4 Temperature: 0.950000 Total energy: -510.474669 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.474669 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.474669 (E_RNA) where: Base-Base interactions energy: -314.973 where: short stacking energy: -148.683 Base-Backbone interact. energy: -0.542 local terms energy: -194.959422 where: bonds (distance) C4'-P energy: -41.732 bonds (distance) P-C4' energy: -40.507 flat angles C4'-P-C4' energy: -37.027 flat angles P-C4'-P energy: -30.840 tors. eta vs tors. theta energy: -44.853 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: 3, replica: 3 ===================================== Write number: 4 Temperature: 1.000000 Total energy: -453.336016 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -453.336016 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -453.336016 (E_RNA) where: Base-Base interactions energy: -295.698 where: short stacking energy: -116.973 Base-Backbone interact. energy: 0.633 local terms energy: -158.271174 where: bonds (distance) C4'-P energy: -38.126 bonds (distance) P-C4' energy: -37.902 flat angles C4'-P-C4' energy: -36.718 flat angles P-C4'-P energy: -21.714 tors. eta vs tors. theta energy: -23.811 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 4 Temperature: 1.050000 Total energy: -316.652106 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -316.652106 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -316.652106 (E_RNA) where: Base-Base interactions energy: -144.514 where: short stacking energy: -103.991 Base-Backbone interact. energy: 0.027 local terms energy: -172.165694 where: bonds (distance) C4'-P energy: -36.710 bonds (distance) P-C4' energy: -38.791 flat angles C4'-P-C4' energy: -46.463 flat angles P-C4'-P energy: -29.528 tors. eta vs tors. theta energy: -20.674 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: 5, replica: 6 ===================================== Write number: 4 Temperature: 1.100000 Total energy: -349.667831 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -349.667831 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -349.667831 (E_RNA) where: Base-Base interactions energy: -195.094 where: short stacking energy: -102.044 Base-Backbone interact. energy: 1.464 local terms energy: -156.038182 where: bonds (distance) C4'-P energy: -34.851 bonds (distance) P-C4' energy: -37.996 flat angles C4'-P-C4' energy: -35.568 flat angles P-C4'-P energy: -28.152 tors. eta vs tors. theta energy: -19.471 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 4 Temperature: 1.150000 Total energy: -331.361206 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -331.361206 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -331.361206 (E_RNA) where: Base-Base interactions energy: -185.095 where: short stacking energy: -107.246 Base-Backbone interact. energy: -0.318 local terms energy: -145.948238 where: bonds (distance) C4'-P energy: -31.654 bonds (distance) P-C4' energy: -29.612 flat angles C4'-P-C4' energy: -38.699 flat angles P-C4'-P energy: -23.644 tors. eta vs tors. theta energy: -22.340 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 4 Temperature: 1.200000 Total energy: -311.840668 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -311.840668 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -311.840668 (E_RNA) where: Base-Base interactions energy: -193.624 where: short stacking energy: -99.926 Base-Backbone interact. energy: -0.917 local terms energy: -117.299656 where: bonds (distance) C4'-P energy: -30.949 bonds (distance) P-C4' energy: -33.276 flat angles C4'-P-C4' energy: -31.251 flat angles P-C4'-P energy: -14.773 tors. eta vs tors. theta energy: -7.050 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 4 Temperature: 1.250000 Total energy: -212.722354 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -212.722354 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -212.722354 (E_RNA) where: Base-Base interactions energy: -80.077 where: short stacking energy: -52.984 Base-Backbone interact. energy: 2.704 local terms energy: -135.349112 where: bonds (distance) C4'-P energy: -43.077 bonds (distance) P-C4' energy: -43.724 flat angles C4'-P-C4' energy: -36.388 flat angles P-C4'-P energy: -15.670 tors. eta vs tors. theta energy: 3.511 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: 9 ===================================== Write number: 4 Temperature: 1.300000 Total energy: -228.888946 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -228.888946 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -228.888946 (E_RNA) where: Base-Base interactions energy: -107.786 where: short stacking energy: -69.346 Base-Backbone interact. energy: -4.215 local terms energy: -116.887898 where: bonds (distance) C4'-P energy: -29.881 bonds (distance) P-C4' energy: -31.900 flat angles C4'-P-C4' energy: -28.979 flat angles P-C4'-P energy: -24.524 tors. eta vs tors. theta energy: -1.603 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 4 Temperature: 1.350000 Total energy: -180.313782 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -180.313782 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -180.313782 (E_RNA) where: Base-Base interactions energy: -77.744 where: short stacking energy: -58.438 Base-Backbone interact. energy: -0.842 local terms energy: -101.728084 where: bonds (distance) C4'-P energy: -32.138 bonds (distance) P-C4' energy: -26.662 flat angles C4'-P-C4' energy: -12.216 flat angles P-C4'-P energy: -27.248 tors. eta vs tors. theta energy: -3.464 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 5 Temperature: 0.900000 Total energy: -536.118920 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.118920 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.118920 (E_RNA) where: Base-Base interactions energy: -339.832 where: short stacking energy: -167.523 Base-Backbone interact. energy: -0.242 local terms energy: -196.045222 where: bonds (distance) C4'-P energy: -40.591 bonds (distance) P-C4' energy: -35.654 flat angles C4'-P-C4' energy: -44.246 flat angles P-C4'-P energy: -28.091 tors. eta vs tors. theta energy: -47.464 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 5 Temperature: 0.950000 Total energy: -488.517096 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -488.517096 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -488.517096 (E_RNA) where: Base-Base interactions energy: -315.684 where: short stacking energy: -145.110 Base-Backbone interact. energy: -0.265 local terms energy: -172.568499 where: bonds (distance) C4'-P energy: -32.688 bonds (distance) P-C4' energy: -45.342 flat angles C4'-P-C4' energy: -35.391 flat angles P-C4'-P energy: -25.861 tors. eta vs tors. theta energy: -33.285 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: 3 ===================================== Write number: 5 Temperature: 1.000000 Total energy: -460.337024 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -460.337024 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -460.337024 (E_RNA) where: Base-Base interactions energy: -282.041 where: short stacking energy: -128.254 Base-Backbone interact. energy: -0.826 local terms energy: -177.469984 where: bonds (distance) C4'-P energy: -43.814 bonds (distance) P-C4' energy: -45.693 flat angles C4'-P-C4' energy: -37.408 flat angles P-C4'-P energy: -23.440 tors. eta vs tors. theta energy: -27.114 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 5 Temperature: 1.050000 Total energy: -426.345567 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -426.345567 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -426.345567 (E_RNA) where: Base-Base interactions energy: -268.316 where: short stacking energy: -130.083 Base-Backbone interact. energy: 2.558 local terms energy: -160.587126 where: bonds (distance) C4'-P energy: -36.372 bonds (distance) P-C4' energy: -38.687 flat angles C4'-P-C4' energy: -37.994 flat angles P-C4'-P energy: -22.406 tors. eta vs tors. theta energy: -25.128 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: 5 ===================================== Write number: 5 Temperature: 1.100000 Total energy: -280.544073 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -280.544073 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -280.544073 (E_RNA) where: Base-Base interactions energy: -135.386 where: short stacking energy: -104.527 Base-Backbone interact. energy: -0.047 local terms energy: -145.111222 where: bonds (distance) C4'-P energy: -29.636 bonds (distance) P-C4' energy: -35.408 flat angles C4'-P-C4' energy: -29.317 flat angles P-C4'-P energy: -26.075 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: 6, replica: 4 ===================================== Write number: 5 Temperature: 1.150000 Total energy: -359.111873 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -359.111873 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -359.111873 (E_RNA) where: Base-Base interactions energy: -211.005 where: short stacking energy: -103.556 Base-Backbone interact. energy: -0.861 local terms energy: -147.245549 where: bonds (distance) C4'-P energy: -36.627 bonds (distance) P-C4' energy: -37.736 flat angles C4'-P-C4' energy: -37.948 flat angles P-C4'-P energy: -23.456 tors. eta vs tors. theta energy: -11.480 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: 7, replica: 7 ===================================== Write number: 5 Temperature: 1.200000 Total energy: -338.967599 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -338.967599 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -338.967599 (E_RNA) where: Base-Base interactions energy: -190.885 where: short stacking energy: -110.726 Base-Backbone interact. energy: -0.753 local terms energy: -147.330047 where: bonds (distance) C4'-P energy: -37.598 bonds (distance) P-C4' energy: -36.408 flat angles C4'-P-C4' energy: -32.971 flat angles P-C4'-P energy: -19.105 tors. eta vs tors. theta energy: -21.248 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 5 Temperature: 1.250000 Total energy: -238.825881 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -238.825881 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -238.825881 (E_RNA) where: Base-Base interactions energy: -115.353 where: short stacking energy: -69.369 Base-Backbone interact. energy: 0.660 local terms energy: -124.132008 where: bonds (distance) C4'-P energy: -32.074 bonds (distance) P-C4' energy: -41.833 flat angles C4'-P-C4' energy: -35.637 flat angles P-C4'-P energy: -16.705 tors. eta vs tors. theta energy: 2.116 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: 9, replica: 8 ===================================== Write number: 5 Temperature: 1.300000 Total energy: -208.624092 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -208.624092 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -208.624092 (E_RNA) where: Base-Base interactions energy: -81.976 where: short stacking energy: -67.305 Base-Backbone interact. energy: -1.612 local terms energy: -125.035685 where: bonds (distance) C4'-P energy: -24.768 bonds (distance) P-C4' energy: -39.254 flat angles C4'-P-C4' energy: -25.710 flat angles P-C4'-P energy: -26.432 tors. eta vs tors. theta energy: -8.872 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: 10, replica: 10 ===================================== Write number: 5 Temperature: 1.350000 Total energy: -176.756073 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -176.756073 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -176.756073 (E_RNA) where: Base-Base interactions energy: -62.974 where: short stacking energy: -55.456 Base-Backbone interact. energy: -1.864 local terms energy: -111.917786 where: bonds (distance) C4'-P energy: -26.556 bonds (distance) P-C4' energy: -39.854 flat angles C4'-P-C4' energy: -37.960 flat angles P-C4'-P energy: -14.697 tors. eta vs tors. theta energy: 7.148 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: 1, replica: 2 ===================================== Write number: 6 Temperature: 0.900000 Total energy: -534.330085 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.330085 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.330085 (E_RNA) where: Base-Base interactions energy: -342.281 where: short stacking energy: -152.561 Base-Backbone interact. energy: -0.458 local terms energy: -191.590800 where: bonds (distance) C4'-P energy: -33.558 bonds (distance) P-C4' energy: -46.001 flat angles C4'-P-C4' energy: -44.775 flat angles P-C4'-P energy: -21.776 tors. eta vs tors. theta energy: -45.482 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: 1 ===================================== Write number: 6 Temperature: 0.950000 Total energy: -477.921901 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -477.921901 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -477.921901 (E_RNA) where: Base-Base interactions energy: -305.400 where: short stacking energy: -144.304 Base-Backbone interact. energy: -0.806 local terms energy: -171.715678 where: bonds (distance) C4'-P energy: -39.033 bonds (distance) P-C4' energy: -43.744 flat angles C4'-P-C4' energy: -37.913 flat angles P-C4'-P energy: -18.517 tors. eta vs tors. theta energy: -32.508 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 6 Temperature: 1.000000 Total energy: -501.859294 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -501.859294 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.859294 (E_RNA) where: Base-Base interactions energy: -330.963 where: short stacking energy: -148.096 Base-Backbone interact. energy: 0.262 local terms energy: -171.158450 where: bonds (distance) C4'-P energy: -37.474 bonds (distance) P-C4' energy: -30.072 flat angles C4'-P-C4' energy: -35.113 flat angles P-C4'-P energy: -31.103 tors. eta vs tors. theta energy: -37.397 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: 4, replica: 3 ===================================== Write number: 6 Temperature: 1.050000 Total energy: -426.403180 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -426.403180 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -426.403180 (E_RNA) where: Base-Base interactions energy: -259.365 where: short stacking energy: -134.939 Base-Backbone interact. energy: -1.352 local terms energy: -165.685829 where: bonds (distance) C4'-P energy: -35.863 bonds (distance) P-C4' energy: -43.783 flat angles C4'-P-C4' energy: -35.410 flat angles P-C4'-P energy: -26.113 tors. eta vs tors. theta energy: -24.518 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: 4 ===================================== Write number: 6 Temperature: 1.100000 Total energy: -401.333224 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -401.333224 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -401.333224 (E_RNA) where: Base-Base interactions energy: -246.295 where: short stacking energy: -100.367 Base-Backbone interact. energy: -1.633 local terms energy: -153.404770 where: bonds (distance) C4'-P energy: -39.242 bonds (distance) P-C4' energy: -31.531 flat angles C4'-P-C4' energy: -44.462 flat angles P-C4'-P energy: -19.265 tors. eta vs tors. theta energy: -18.905 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: 6, replica: 5 ===================================== Write number: 6 Temperature: 1.150000 Total energy: -225.897455 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -225.897455 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -225.897455 (E_RNA) where: Base-Base interactions energy: -96.023 where: short stacking energy: -69.664 Base-Backbone interact. energy: -1.417 local terms energy: -128.458102 where: bonds (distance) C4'-P energy: -31.042 bonds (distance) P-C4' energy: -40.799 flat angles C4'-P-C4' energy: -26.607 flat angles P-C4'-P energy: -28.037 tors. eta vs tors. theta energy: -1.974 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 6 Temperature: 1.200000 Total energy: -321.450601 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -321.450601 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -321.450601 (E_RNA) where: Base-Base interactions energy: -177.531 where: short stacking energy: -91.521 Base-Backbone interact. energy: 0.753 local terms energy: -144.672461 where: bonds (distance) C4'-P energy: -39.910 bonds (distance) P-C4' energy: -38.623 flat angles C4'-P-C4' energy: -35.337 flat angles P-C4'-P energy: -13.568 tors. eta vs tors. theta energy: -17.234 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: 9 ===================================== Write number: 6 Temperature: 1.250000 Total energy: -237.436142 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -237.436142 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -237.436142 (E_RNA) where: Base-Base interactions energy: -105.933 where: short stacking energy: -69.957 Base-Backbone interact. energy: -1.324 local terms energy: -130.179104 where: bonds (distance) C4'-P energy: -33.418 bonds (distance) P-C4' energy: -34.106 flat angles C4'-P-C4' energy: -33.572 flat angles P-C4'-P energy: -24.323 tors. eta vs tors. theta energy: -4.759 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 6 Temperature: 1.300000 Total energy: -185.734872 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -185.734872 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -185.734872 (E_RNA) where: Base-Base interactions energy: -69.262 where: short stacking energy: -55.360 Base-Backbone interact. energy: 0.566 local terms energy: -117.038716 where: bonds (distance) C4'-P energy: -36.396 bonds (distance) P-C4' energy: -42.759 flat angles C4'-P-C4' energy: -29.176 flat angles P-C4'-P energy: -17.129 tors. eta vs tors. theta energy: 8.421 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: 10, replica: 8 ===================================== Write number: 6 Temperature: 1.350000 Total energy: -195.232849 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -195.232849 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -195.232849 (E_RNA) where: Base-Base interactions energy: -78.316 where: short stacking energy: -55.479 Base-Backbone interact. energy: -0.955 local terms energy: -115.961720 where: bonds (distance) C4'-P energy: -31.109 bonds (distance) P-C4' energy: -40.092 flat angles C4'-P-C4' energy: -20.717 flat angles P-C4'-P energy: -19.386 tors. eta vs tors. theta energy: -4.658 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 7 Temperature: 0.900000 Total energy: -561.044152 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.044152 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.044152 (E_RNA) where: Base-Base interactions energy: -374.717 where: short stacking energy: -169.918 Base-Backbone interact. energy: 0.737 local terms energy: -187.064111 where: bonds (distance) C4'-P energy: -34.208 bonds (distance) P-C4' energy: -40.324 flat angles C4'-P-C4' energy: -34.802 flat angles P-C4'-P energy: -30.736 tors. eta vs tors. theta energy: -46.994 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 7 Temperature: 0.950000 Total energy: -566.997266 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.997266 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.997266 (E_RNA) where: Base-Base interactions energy: -376.604 where: short stacking energy: -173.534 Base-Backbone interact. energy: -1.419 local terms energy: -188.973963 where: bonds (distance) C4'-P energy: -32.739 bonds (distance) P-C4' energy: -41.968 flat angles C4'-P-C4' energy: -42.074 flat angles P-C4'-P energy: -29.283 tors. eta vs tors. theta energy: -42.910 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 7 Temperature: 1.000000 Total energy: -454.373932 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -454.373932 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -454.373932 (E_RNA) where: Base-Base interactions energy: -283.043 where: short stacking energy: -126.761 Base-Backbone interact. energy: -2.038 local terms energy: -169.293833 where: bonds (distance) C4'-P energy: -40.907 bonds (distance) P-C4' energy: -43.827 flat angles C4'-P-C4' energy: -37.507 flat angles P-C4'-P energy: -24.151 tors. eta vs tors. theta energy: -22.901 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: 4, replica: 3 ===================================== Write number: 7 Temperature: 1.050000 Total energy: -423.559722 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -423.559722 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -423.559722 (E_RNA) where: Base-Base interactions energy: -264.797 where: short stacking energy: -121.896 Base-Backbone interact. energy: -0.523 local terms energy: -158.240158 where: bonds (distance) C4'-P energy: -36.667 bonds (distance) P-C4' energy: -39.141 flat angles C4'-P-C4' energy: -28.145 flat angles P-C4'-P energy: -24.506 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: 5, replica: 4 ===================================== Write number: 7 Temperature: 1.100000 Total energy: -442.169678 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -442.169678 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -442.169678 (E_RNA) where: Base-Base interactions energy: -274.660 where: short stacking energy: -123.161 Base-Backbone interact. energy: -0.513 local terms energy: -166.996288 where: bonds (distance) C4'-P energy: -36.699 bonds (distance) P-C4' energy: -39.899 flat angles C4'-P-C4' energy: -37.099 flat angles P-C4'-P energy: -25.324 tors. eta vs tors. theta energy: -27.975 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 7 Temperature: 1.150000 Total energy: -404.463658 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -404.463658 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -404.463658 (E_RNA) where: Base-Base interactions energy: -247.889 where: short stacking energy: -119.819 Base-Backbone interact. energy: -1.851 local terms energy: -154.723766 where: bonds (distance) C4'-P energy: -34.570 bonds (distance) P-C4' energy: -42.028 flat angles C4'-P-C4' energy: -25.488 flat angles P-C4'-P energy: -29.534 tors. eta vs tors. theta energy: -23.104 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 7 Temperature: 1.200000 Total energy: -247.030027 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -247.030027 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -247.030027 (E_RNA) where: Base-Base interactions energy: -104.320 where: short stacking energy: -79.341 Base-Backbone interact. energy: -0.135 local terms energy: -142.574831 where: bonds (distance) C4'-P energy: -38.563 bonds (distance) P-C4' energy: -36.777 flat angles C4'-P-C4' energy: -34.724 flat angles P-C4'-P energy: -26.114 tors. eta vs tors. theta energy: -6.397 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 7 Temperature: 1.250000 Total energy: -252.667714 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -252.667714 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -252.667714 (E_RNA) where: Base-Base interactions energy: -120.404 where: short stacking energy: -79.774 Base-Backbone interact. energy: -0.407 local terms energy: -131.856782 where: bonds (distance) C4'-P energy: -39.538 bonds (distance) P-C4' energy: -35.381 flat angles C4'-P-C4' energy: -25.504 flat angles P-C4'-P energy: -24.528 tors. eta vs tors. theta energy: -6.906 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: 9, replica: 10 ===================================== Write number: 7 Temperature: 1.300000 Total energy: -204.738006 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -204.738006 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -204.738006 (E_RNA) where: Base-Base interactions energy: -89.054 where: short stacking energy: -77.233 Base-Backbone interact. energy: -0.578 local terms energy: -115.105932 where: bonds (distance) C4'-P energy: -15.775 bonds (distance) P-C4' energy: -37.124 flat angles C4'-P-C4' energy: -34.988 flat angles P-C4'-P energy: -18.457 tors. eta vs tors. theta energy: -8.762 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 7 Temperature: 1.350000 Total energy: -174.063852 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -174.063852 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -174.063852 (E_RNA) where: Base-Base interactions energy: -49.039 where: short stacking energy: -44.746 Base-Backbone interact. energy: -0.564 local terms energy: -124.460867 where: bonds (distance) C4'-P energy: -32.558 bonds (distance) P-C4' energy: -36.983 flat angles C4'-P-C4' energy: -33.907 flat angles P-C4'-P energy: -18.499 tors. eta vs tors. theta energy: -2.514 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 8 Temperature: 0.900000 Total energy: -563.263482 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.263482 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.263482 (E_RNA) where: Base-Base interactions energy: -370.088 where: short stacking energy: -162.997 Base-Backbone interact. energy: -0.228 local terms energy: -192.947883 where: bonds (distance) C4'-P energy: -41.052 bonds (distance) P-C4' energy: -39.797 flat angles C4'-P-C4' energy: -37.122 flat angles P-C4'-P energy: -29.129 tors. eta vs tors. theta energy: -45.848 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 8 Temperature: 0.950000 Total energy: -564.067225 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.067225 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.067225 (E_RNA) where: Base-Base interactions energy: -367.860 where: short stacking energy: -159.797 Base-Backbone interact. energy: -0.155 local terms energy: -196.052116 where: bonds (distance) C4'-P energy: -37.436 bonds (distance) P-C4' energy: -41.285 flat angles C4'-P-C4' energy: -42.293 flat angles P-C4'-P energy: -30.588 tors. eta vs tors. theta energy: -44.450 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 8 Temperature: 1.000000 Total energy: -442.254057 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -442.254057 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -442.254057 (E_RNA) where: Base-Base interactions energy: -264.805 where: short stacking energy: -128.270 Base-Backbone interact. energy: -1.062 local terms energy: -176.386776 where: bonds (distance) C4'-P energy: -41.393 bonds (distance) P-C4' energy: -43.526 flat angles C4'-P-C4' energy: -39.251 flat angles P-C4'-P energy: -24.886 tors. eta vs tors. theta energy: -27.332 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 8 Temperature: 1.050000 Total energy: -438.428846 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -438.428846 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -438.428846 (E_RNA) where: Base-Base interactions energy: -284.171 where: short stacking energy: -129.092 Base-Backbone interact. energy: -0.073 local terms energy: -154.185167 where: bonds (distance) C4'-P energy: -29.757 bonds (distance) P-C4' energy: -35.394 flat angles C4'-P-C4' energy: -38.489 flat angles P-C4'-P energy: -23.057 tors. eta vs tors. theta energy: -27.489 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: 4 ===================================== Write number: 8 Temperature: 1.100000 Total energy: -453.668235 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -453.668235 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -453.668235 (E_RNA) where: Base-Base interactions energy: -299.468 where: short stacking energy: -137.835 Base-Backbone interact. energy: -0.095 local terms energy: -154.105176 where: bonds (distance) C4'-P energy: -29.698 bonds (distance) P-C4' energy: -36.577 flat angles C4'-P-C4' energy: -31.307 flat angles P-C4'-P energy: -27.373 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: 6, replica: 7 ===================================== Write number: 8 Temperature: 1.150000 Total energy: -349.900508 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -349.900508 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -349.900508 (E_RNA) where: Base-Base interactions energy: -189.729 where: short stacking energy: -120.289 Base-Backbone interact. energy: -0.474 local terms energy: -159.697445 where: bonds (distance) C4'-P energy: -37.858 bonds (distance) P-C4' energy: -37.797 flat angles C4'-P-C4' energy: -36.763 flat angles P-C4'-P energy: -23.389 tors. eta vs tors. theta energy: -23.890 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 8 Temperature: 1.200000 Total energy: -292.833257 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -292.833257 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -292.833257 (E_RNA) where: Base-Base interactions energy: -145.169 where: short stacking energy: -76.457 Base-Backbone interact. energy: -1.457 local terms energy: -146.206949 where: bonds (distance) C4'-P energy: -36.026 bonds (distance) P-C4' energy: -40.417 flat angles C4'-P-C4' energy: -38.965 flat angles P-C4'-P energy: -19.596 tors. eta vs tors. theta energy: -11.203 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: 5 ===================================== Write number: 8 Temperature: 1.250000 Total energy: -211.268439 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -211.268439 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -211.268439 (E_RNA) where: Base-Base interactions energy: -75.493 where: short stacking energy: -64.539 Base-Backbone interact. energy: -0.524 local terms energy: -135.251788 where: bonds (distance) C4'-P energy: -31.560 bonds (distance) P-C4' energy: -37.939 flat angles C4'-P-C4' energy: -35.163 flat angles P-C4'-P energy: -30.370 tors. eta vs tors. theta energy: -0.219 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 8 Temperature: 1.300000 Total energy: -191.778417 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -191.778417 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -191.778417 (E_RNA) where: Base-Base interactions energy: -61.320 where: short stacking energy: -51.611 Base-Backbone interact. energy: -0.530 local terms energy: -129.929115 where: bonds (distance) C4'-P energy: -43.286 bonds (distance) P-C4' energy: -32.446 flat angles C4'-P-C4' energy: -26.163 flat angles P-C4'-P energy: -24.197 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: 10, replica: 8 ===================================== Write number: 8 Temperature: 1.350000 Total energy: -189.413235 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -189.413235 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -189.413235 (E_RNA) where: Base-Base interactions energy: -65.577 where: short stacking energy: -51.189 Base-Backbone interact. energy: -0.377 local terms energy: -123.459270 where: bonds (distance) C4'-P energy: -33.908 bonds (distance) P-C4' energy: -44.372 flat angles C4'-P-C4' energy: -32.047 flat angles P-C4'-P energy: -16.903 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: 2 ===================================== Write number: 9 Temperature: 0.900000 Total energy: -549.181748 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.181748 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.181748 (E_RNA) where: Base-Base interactions energy: -349.766 where: short stacking energy: -154.324 Base-Backbone interact. energy: -1.007 local terms energy: -198.408758 where: bonds (distance) C4'-P energy: -42.558 bonds (distance) P-C4' energy: -44.035 flat angles C4'-P-C4' energy: -41.970 flat angles P-C4'-P energy: -28.186 tors. eta vs tors. theta energy: -41.660 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: 6 ===================================== Write number: 9 Temperature: 0.950000 Total energy: -562.685624 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.685624 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.685624 (E_RNA) where: Base-Base interactions energy: -364.109 where: short stacking energy: -160.697 Base-Backbone interact. energy: -0.071 local terms energy: -198.505828 where: bonds (distance) C4'-P energy: -39.226 bonds (distance) P-C4' energy: -42.530 flat angles C4'-P-C4' energy: -41.208 flat angles P-C4'-P energy: -29.124 tors. eta vs tors. theta energy: -46.417 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 9 Temperature: 1.000000 Total energy: -464.100189 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -464.100189 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -464.100189 (E_RNA) where: Base-Base interactions energy: -278.462 where: short stacking energy: -146.978 Base-Backbone interact. energy: 1.588 local terms energy: -187.225892 where: bonds (distance) C4'-P energy: -38.078 bonds (distance) P-C4' energy: -41.844 flat angles C4'-P-C4' energy: -46.532 flat angles P-C4'-P energy: -21.341 tors. eta vs tors. theta energy: -39.431 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: 4, replica: 1 ===================================== Write number: 9 Temperature: 1.050000 Total energy: -443.259060 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -443.259060 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -443.259060 (E_RNA) where: Base-Base interactions energy: -277.136 where: short stacking energy: -134.151 Base-Backbone interact. energy: -0.000 local terms energy: -166.123110 where: bonds (distance) C4'-P energy: -37.469 bonds (distance) P-C4' energy: -41.887 flat angles C4'-P-C4' energy: -32.140 flat angles P-C4'-P energy: -26.562 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: 4 ===================================== Write number: 9 Temperature: 1.100000 Total energy: -470.071324 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -470.071324 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -470.071324 (E_RNA) where: Base-Base interactions energy: -299.682 where: short stacking energy: -117.724 Base-Backbone interact. energy: 1.594 local terms energy: -171.983537 where: bonds (distance) C4'-P energy: -38.187 bonds (distance) P-C4' energy: -41.373 flat angles C4'-P-C4' energy: -42.262 flat angles P-C4'-P energy: -20.539 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: 6, replica: 7 ===================================== Write number: 9 Temperature: 1.150000 Total energy: -340.615396 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -340.615396 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -340.615396 (E_RNA) where: Base-Base interactions energy: -194.523 where: short stacking energy: -110.692 Base-Backbone interact. energy: -1.295 local terms energy: -144.797739 where: bonds (distance) C4'-P energy: -32.481 bonds (distance) P-C4' energy: -38.966 flat angles C4'-P-C4' energy: -34.647 flat angles P-C4'-P energy: -21.263 tors. eta vs tors. theta energy: -17.441 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: 7, replica: 9 ===================================== Write number: 9 Temperature: 1.200000 Total energy: -342.149293 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -342.149293 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -342.149293 (E_RNA) where: Base-Base interactions energy: -189.108 where: short stacking energy: -103.339 Base-Backbone interact. energy: -1.882 local terms energy: -151.159078 where: bonds (distance) C4'-P energy: -38.064 bonds (distance) P-C4' energy: -38.693 flat angles C4'-P-C4' energy: -34.967 flat angles P-C4'-P energy: -14.069 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: 8, replica: 5 ===================================== Write number: 9 Temperature: 1.250000 Total energy: -200.837136 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -200.837136 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -200.837136 (E_RNA) where: Base-Base interactions energy: -71.802 where: short stacking energy: -53.919 Base-Backbone interact. energy: -1.584 local terms energy: -127.450634 where: bonds (distance) C4'-P energy: -37.855 bonds (distance) P-C4' energy: -35.372 flat angles C4'-P-C4' energy: -29.546 flat angles P-C4'-P energy: -18.980 tors. eta vs tors. theta energy: -5.697 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 9 Temperature: 1.300000 Total energy: -216.642862 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -216.642862 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -216.642862 (E_RNA) where: Base-Base interactions energy: -89.876 where: short stacking energy: -73.733 Base-Backbone interact. energy: 1.944 local terms energy: -128.710633 where: bonds (distance) C4'-P energy: -33.457 bonds (distance) P-C4' energy: -33.872 flat angles C4'-P-C4' energy: -37.190 flat angles P-C4'-P energy: -14.981 tors. eta vs tors. theta energy: -9.211 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 9 Temperature: 1.350000 Total energy: -181.325815 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -181.325815 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -181.325815 (E_RNA) where: Base-Base interactions energy: -73.633 where: short stacking energy: -61.999 Base-Backbone interact. energy: -0.773 local terms energy: -106.920096 where: bonds (distance) C4'-P energy: -30.568 bonds (distance) P-C4' energy: -34.300 flat angles C4'-P-C4' energy: -34.366 flat angles P-C4'-P energy: -12.061 tors. eta vs tors. theta energy: 4.374 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 10 Temperature: 0.900000 Total energy: -580.096848 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.096848 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.096848 (E_RNA) where: Base-Base interactions energy: -376.972 where: short stacking energy: -176.990 Base-Backbone interact. energy: 0.401 local terms energy: -203.526328 where: bonds (distance) C4'-P energy: -43.389 bonds (distance) P-C4' energy: -40.828 flat angles C4'-P-C4' energy: -46.398 flat angles P-C4'-P energy: -32.662 tors. eta vs tors. theta energy: -40.249 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 10 Temperature: 0.950000 Total energy: -547.421997 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.421997 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.421997 (E_RNA) where: Base-Base interactions energy: -350.637 where: short stacking energy: -164.448 Base-Backbone interact. energy: 0.722 local terms energy: -197.506784 where: bonds (distance) C4'-P energy: -41.809 bonds (distance) P-C4' energy: -42.922 flat angles C4'-P-C4' energy: -40.733 flat angles P-C4'-P energy: -24.247 tors. eta vs tors. theta energy: -47.796 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 10 Temperature: 1.000000 Total energy: -491.440552 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -491.440552 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -491.440552 (E_RNA) where: Base-Base interactions energy: -315.508 where: short stacking energy: -146.947 Base-Backbone interact. energy: -1.328 local terms energy: -174.604735 where: bonds (distance) C4'-P energy: -38.606 bonds (distance) P-C4' energy: -42.166 flat angles C4'-P-C4' energy: -35.981 flat angles P-C4'-P energy: -21.487 tors. eta vs tors. theta energy: -36.364 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 10 Temperature: 1.050000 Total energy: -463.318814 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -463.318814 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -463.318814 (E_RNA) where: Base-Base interactions energy: -316.427 where: short stacking energy: -142.481 Base-Backbone interact. energy: 0.308 local terms energy: -147.199828 where: bonds (distance) C4'-P energy: -29.319 bonds (distance) P-C4' energy: -36.058 flat angles C4'-P-C4' energy: -22.516 flat angles P-C4'-P energy: -24.858 tors. eta vs tors. theta energy: -34.449 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: 4 ===================================== Write number: 10 Temperature: 1.100000 Total energy: -488.897921 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -488.897921 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -488.897921 (E_RNA) where: Base-Base interactions energy: -323.066 where: short stacking energy: -134.609 Base-Backbone interact. energy: 0.793 local terms energy: -166.625211 where: bonds (distance) C4'-P energy: -36.087 bonds (distance) P-C4' energy: -38.497 flat angles C4'-P-C4' energy: -34.945 flat angles P-C4'-P energy: -21.367 tors. eta vs tors. theta energy: -35.729 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: 7 ===================================== Write number: 10 Temperature: 1.150000 Total energy: -350.110935 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -350.110935 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -350.110935 (E_RNA) where: Base-Base interactions energy: -198.036 where: short stacking energy: -118.821 Base-Backbone interact. energy: -1.227 local terms energy: -150.847793 where: bonds (distance) C4'-P energy: -26.126 bonds (distance) P-C4' energy: -35.488 flat angles C4'-P-C4' energy: -40.010 flat angles P-C4'-P energy: -21.389 tors. eta vs tors. theta energy: -27.834 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: 9 ===================================== Write number: 10 Temperature: 1.200000 Total energy: -295.128252 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -295.128252 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -295.128252 (E_RNA) where: Base-Base interactions energy: -151.732 where: short stacking energy: -93.231 Base-Backbone interact. energy: 3.779 local terms energy: -147.175101 where: bonds (distance) C4'-P energy: -35.388 bonds (distance) P-C4' energy: -37.731 flat angles C4'-P-C4' energy: -39.641 flat angles P-C4'-P energy: -17.892 tors. eta vs tors. theta energy: -16.523 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 10 Temperature: 1.250000 Total energy: -219.521869 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -219.521869 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -219.521869 (E_RNA) where: Base-Base interactions energy: -78.838 where: short stacking energy: -72.497 Base-Backbone interact. energy: -0.769 local terms energy: -139.914733 where: bonds (distance) C4'-P energy: -32.369 bonds (distance) P-C4' energy: -35.224 flat angles C4'-P-C4' energy: -34.263 flat angles P-C4'-P energy: -25.240 tors. eta vs tors. theta energy: -12.818 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: 9, replica: 10 ===================================== Write number: 10 Temperature: 1.300000 Total energy: -192.734650 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -192.734650 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -192.734650 (E_RNA) where: Base-Base interactions energy: -70.847 where: short stacking energy: -54.298 Base-Backbone interact. energy: -0.353 local terms energy: -121.535293 where: bonds (distance) C4'-P energy: -35.805 bonds (distance) P-C4' energy: -39.160 flat angles C4'-P-C4' energy: -32.307 flat angles P-C4'-P energy: -17.194 tors. eta vs tors. theta energy: 2.931 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 10 Temperature: 1.350000 Total energy: -187.081527 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -187.081527 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -187.081527 (E_RNA) where: Base-Base interactions energy: -81.859 where: short stacking energy: -46.469 Base-Backbone interact. energy: 0.281 local terms energy: -105.502560 where: bonds (distance) C4'-P energy: -35.181 bonds (distance) P-C4' energy: -32.364 flat angles C4'-P-C4' energy: -34.026 flat angles P-C4'-P energy: -10.588 tors. eta vs tors. theta energy: 6.657 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 11 Temperature: 0.900000 Total energy: -594.006780 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.006780 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.006780 (E_RNA) where: Base-Base interactions energy: -394.594 where: short stacking energy: -179.604 Base-Backbone interact. energy: -0.958 local terms energy: -198.455279 where: bonds (distance) C4'-P energy: -39.612 bonds (distance) P-C4' energy: -38.649 flat angles C4'-P-C4' energy: -42.903 flat angles P-C4'-P energy: -32.424 tors. eta vs tors. theta energy: -44.867 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: 2, replica: 1 ===================================== Write number: 11 Temperature: 0.950000 Total energy: -512.790716 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.790716 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.790716 (E_RNA) where: Base-Base interactions energy: -342.128 where: short stacking energy: -151.803 Base-Backbone interact. energy: -2.218 local terms energy: -168.444376 where: bonds (distance) C4'-P energy: -33.493 bonds (distance) P-C4' energy: -38.429 flat angles C4'-P-C4' energy: -41.870 flat angles P-C4'-P energy: -19.203 tors. eta vs tors. theta energy: -35.449 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: 2 ===================================== Write number: 11 Temperature: 1.000000 Total energy: -522.163825 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.163825 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.163825 (E_RNA) where: Base-Base interactions energy: -333.093 where: short stacking energy: -151.665 Base-Backbone interact. energy: -0.603 local terms energy: -188.468622 where: bonds (distance) C4'-P energy: -40.640 bonds (distance) P-C4' energy: -42.670 flat angles C4'-P-C4' energy: -43.344 flat angles P-C4'-P energy: -23.884 tors. eta vs tors. theta energy: -37.931 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: 4 ===================================== Write number: 11 Temperature: 1.050000 Total energy: -513.527853 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.527853 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.527853 (E_RNA) where: Base-Base interactions energy: -331.072 where: short stacking energy: -152.956 Base-Backbone interact. energy: -0.947 local terms energy: -181.509107 where: bonds (distance) C4'-P energy: -34.829 bonds (distance) P-C4' energy: -36.896 flat angles C4'-P-C4' energy: -39.648 flat angles P-C4'-P energy: -26.924 tors. eta vs tors. theta energy: -43.211 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: 5, replica: 3 ===================================== Write number: 11 Temperature: 1.100000 Total energy: -489.407190 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -489.407190 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -489.407190 (E_RNA) where: Base-Base interactions energy: -323.255 where: short stacking energy: -133.705 Base-Backbone interact. energy: 1.014 local terms energy: -167.166167 where: bonds (distance) C4'-P energy: -36.488 bonds (distance) P-C4' energy: -40.227 flat angles C4'-P-C4' energy: -36.538 flat angles P-C4'-P energy: -22.210 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: 6, replica: 7 ===================================== Write number: 11 Temperature: 1.150000 Total energy: -375.563514 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -375.563514 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -375.563514 (E_RNA) where: Base-Base interactions energy: -216.296 where: short stacking energy: -110.888 Base-Backbone interact. energy: 1.886 local terms energy: -161.153654 where: bonds (distance) C4'-P energy: -39.891 bonds (distance) P-C4' energy: -39.455 flat angles C4'-P-C4' energy: -39.449 flat angles P-C4'-P energy: -18.685 tors. eta vs tors. theta energy: -23.673 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 11 Temperature: 1.200000 Total energy: -230.066320 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -230.066320 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -230.066320 (E_RNA) where: Base-Base interactions energy: -93.093 where: short stacking energy: -88.330 Base-Backbone interact. energy: -1.153 local terms energy: -135.819917 where: bonds (distance) C4'-P energy: -33.842 bonds (distance) P-C4' energy: -39.658 flat angles C4'-P-C4' energy: -25.429 flat angles P-C4'-P energy: -25.127 tors. eta vs tors. theta energy: -11.763 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 11 Temperature: 1.250000 Total energy: -226.527223 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -226.527223 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -226.527223 (E_RNA) where: Base-Base interactions energy: -98.749 where: short stacking energy: -81.528 Base-Backbone interact. energy: -0.536 local terms energy: -127.242343 where: bonds (distance) C4'-P energy: -29.749 bonds (distance) P-C4' energy: -39.402 flat angles C4'-P-C4' energy: -32.706 flat angles P-C4'-P energy: -22.259 tors. eta vs tors. theta energy: -3.126 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: 11 Temperature: 1.300000 Total energy: -194.804206 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -194.804206 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -194.804206 (E_RNA) where: Base-Base interactions energy: -85.483 where: short stacking energy: -64.701 Base-Backbone interact. energy: -0.393 local terms energy: -108.928643 where: bonds (distance) C4'-P energy: -37.234 bonds (distance) P-C4' energy: -30.993 flat angles C4'-P-C4' energy: -30.831 flat angles P-C4'-P energy: -15.251 tors. eta vs tors. theta energy: 5.381 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 11 Temperature: 1.350000 Total energy: -176.234296 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -176.234296 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -176.234296 (E_RNA) where: Base-Base interactions energy: -80.112 where: short stacking energy: -61.817 Base-Backbone interact. energy: -0.701 local terms energy: -95.421639 where: bonds (distance) C4'-P energy: -30.131 bonds (distance) P-C4' energy: -32.984 flat angles C4'-P-C4' energy: -19.955 flat angles P-C4'-P energy: -19.218 tors. eta vs tors. theta energy: 6.865 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 12 Temperature: 0.900000 Total energy: -583.535257 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.535257 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.535257 (E_RNA) where: Base-Base interactions energy: -382.332 where: short stacking energy: -164.428 Base-Backbone interact. energy: -2.791 local terms energy: -198.411955 where: bonds (distance) C4'-P energy: -35.313 bonds (distance) P-C4' energy: -41.714 flat angles C4'-P-C4' energy: -39.483 flat angles P-C4'-P energy: -30.199 tors. eta vs tors. theta energy: -51.703 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 12 Temperature: 0.950000 Total energy: -527.805944 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.805944 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.805944 (E_RNA) where: Base-Base interactions energy: -332.584 where: short stacking energy: -156.150 Base-Backbone interact. energy: -2.000 local terms energy: -193.221830 where: bonds (distance) C4'-P energy: -40.555 bonds (distance) P-C4' energy: -43.533 flat angles C4'-P-C4' energy: -44.785 flat angles P-C4'-P energy: -30.628 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: 4 ===================================== Write number: 12 Temperature: 1.000000 Total energy: -552.160561 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.160561 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.160561 (E_RNA) where: Base-Base interactions energy: -370.319 where: short stacking energy: -176.776 Base-Backbone interact. energy: 0.491 local terms energy: -182.333060 where: bonds (distance) C4'-P energy: -36.611 bonds (distance) P-C4' energy: -26.688 flat angles C4'-P-C4' energy: -42.775 flat angles P-C4'-P energy: -30.731 tors. eta vs tors. theta energy: -45.528 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 12 Temperature: 1.050000 Total energy: -497.516026 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -497.516026 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.516026 (E_RNA) where: Base-Base interactions energy: -310.278 where: short stacking energy: -173.482 Base-Backbone interact. energy: -0.386 local terms energy: -186.851692 where: bonds (distance) C4'-P energy: -41.230 bonds (distance) P-C4' energy: -40.820 flat angles C4'-P-C4' energy: -38.708 flat angles P-C4'-P energy: -29.607 tors. eta vs tors. theta energy: -36.488 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 12 Temperature: 1.100000 Total energy: -495.407142 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -495.407142 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.407142 (E_RNA) where: Base-Base interactions energy: -317.402 where: short stacking energy: -135.412 Base-Backbone interact. energy: 0.746 local terms energy: -178.751459 where: bonds (distance) C4'-P energy: -44.751 bonds (distance) P-C4' energy: -39.731 flat angles C4'-P-C4' energy: -38.632 flat angles P-C4'-P energy: -28.573 tors. eta vs tors. theta energy: -27.064 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 12 Temperature: 1.150000 Total energy: -411.240274 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -411.240274 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -411.240274 (E_RNA) where: Base-Base interactions energy: -248.284 where: short stacking energy: -101.273 Base-Backbone interact. energy: -0.408 local terms energy: -162.547757 where: bonds (distance) C4'-P energy: -41.702 bonds (distance) P-C4' energy: -36.143 flat angles C4'-P-C4' energy: -45.604 flat angles P-C4'-P energy: -21.767 tors. eta vs tors. theta energy: -17.332 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 12 Temperature: 1.200000 Total energy: -221.362434 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -221.362434 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -221.362434 (E_RNA) where: Base-Base interactions energy: -82.232 where: short stacking energy: -70.130 Base-Backbone interact. energy: -0.897 local terms energy: -138.233183 where: bonds (distance) C4'-P energy: -35.706 bonds (distance) P-C4' energy: -39.654 flat angles C4'-P-C4' energy: -40.502 flat angles P-C4'-P energy: -22.656 tors. eta vs tors. theta energy: 0.284 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: 9 ===================================== Write number: 12 Temperature: 1.250000 Total energy: -210.863839 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -210.863839 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -210.863839 (E_RNA) where: Base-Base interactions energy: -73.009 where: short stacking energy: -67.709 Base-Backbone interact. energy: 1.624 local terms energy: -139.478390 where: bonds (distance) C4'-P energy: -41.621 bonds (distance) P-C4' energy: -33.230 flat angles C4'-P-C4' energy: -28.844 flat angles P-C4'-P energy: -28.103 tors. eta vs tors. theta energy: -7.680 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: 9, replica: 8 ===================================== Write number: 12 Temperature: 1.300000 Total energy: -202.393314 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -202.393314 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -202.393314 (E_RNA) where: Base-Base interactions energy: -92.350 where: short stacking energy: -54.971 Base-Backbone interact. energy: -0.568 local terms energy: -109.475492 where: bonds (distance) C4'-P energy: -26.998 bonds (distance) P-C4' energy: -24.227 flat angles C4'-P-C4' energy: -33.201 flat angles P-C4'-P energy: -26.336 tors. eta vs tors. theta energy: 1.286 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: 10, replica: 5 ===================================== Write number: 12 Temperature: 1.350000 Total energy: -186.388904 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -186.388904 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -186.388904 (E_RNA) where: Base-Base interactions energy: -69.679 where: short stacking energy: -54.402 Base-Backbone interact. energy: 0.867 local terms energy: -117.576941 where: bonds (distance) C4'-P energy: -41.166 bonds (distance) P-C4' energy: -29.439 flat angles C4'-P-C4' energy: -21.886 flat angles P-C4'-P energy: -17.412 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: 1, replica: 6 ===================================== Write number: 13 Temperature: 0.900000 Total energy: -586.457916 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.457916 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.457916 (E_RNA) where: Base-Base interactions energy: -382.537 where: short stacking energy: -174.345 Base-Backbone interact. energy: -0.225 local terms energy: -203.695730 where: bonds (distance) C4'-P energy: -39.105 bonds (distance) P-C4' energy: -36.245 flat angles C4'-P-C4' energy: -40.221 flat angles P-C4'-P energy: -33.780 tors. eta vs tors. theta energy: -54.344 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 13 Temperature: 0.950000 Total energy: -561.409803 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.409803 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.409803 (E_RNA) where: Base-Base interactions energy: -351.384 where: short stacking energy: -174.131 Base-Backbone interact. energy: 0.330 local terms energy: -210.355181 where: bonds (distance) C4'-P energy: -40.824 bonds (distance) P-C4' energy: -45.632 flat angles C4'-P-C4' energy: -43.287 flat angles P-C4'-P energy: -34.121 tors. eta vs tors. theta energy: -46.491 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: 3, replica: 1 ===================================== Write number: 13 Temperature: 1.000000 Total energy: -520.925983 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.925983 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.925983 (E_RNA) where: Base-Base interactions energy: -335.179 where: short stacking energy: -143.621 Base-Backbone interact. energy: -0.738 local terms energy: -185.008909 where: bonds (distance) C4'-P energy: -39.931 bonds (distance) P-C4' energy: -45.392 flat angles C4'-P-C4' energy: -41.701 flat angles P-C4'-P energy: -27.262 tors. eta vs tors. theta energy: -30.722 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 13 Temperature: 1.050000 Total energy: -499.525201 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -499.525201 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.525201 (E_RNA) where: Base-Base interactions energy: -327.406 where: short stacking energy: -140.780 Base-Backbone interact. energy: -1.895 local terms energy: -170.223706 where: bonds (distance) C4'-P energy: -35.069 bonds (distance) P-C4' energy: -35.317 flat angles C4'-P-C4' energy: -41.716 flat angles P-C4'-P energy: -22.542 tors. eta vs tors. theta energy: -35.579 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: 5, replica: 2 ===================================== Write number: 13 Temperature: 1.100000 Total energy: -417.377882 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -417.377882 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -417.377882 (E_RNA) where: Base-Base interactions energy: -254.098 where: short stacking energy: -114.606 Base-Backbone interact. energy: -0.639 local terms energy: -162.640986 where: bonds (distance) C4'-P energy: -37.974 bonds (distance) P-C4' energy: -44.439 flat angles C4'-P-C4' energy: -31.560 flat angles P-C4'-P energy: -25.236 tors. eta vs tors. theta energy: -23.432 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 13 Temperature: 1.150000 Total energy: -421.493207 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -421.493207 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -421.493207 (E_RNA) where: Base-Base interactions energy: -252.513 where: short stacking energy: -120.230 Base-Backbone interact. energy: -0.645 local terms energy: -168.335121 where: bonds (distance) C4'-P energy: -37.659 bonds (distance) P-C4' energy: -36.554 flat angles C4'-P-C4' energy: -27.877 flat angles P-C4'-P energy: -34.866 tors. eta vs tors. theta energy: -31.378 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 13 Temperature: 1.200000 Total energy: -238.850695 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -238.850695 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -238.850695 (E_RNA) where: Base-Base interactions energy: -102.215 where: short stacking energy: -76.686 Base-Backbone interact. energy: -1.514 local terms energy: -135.121760 where: bonds (distance) C4'-P energy: -43.282 bonds (distance) P-C4' energy: -40.579 flat angles C4'-P-C4' energy: -37.245 flat angles P-C4'-P energy: -16.022 tors. eta vs tors. theta energy: 2.006 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 13 Temperature: 1.250000 Total energy: -194.591041 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -194.591041 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -194.591041 (E_RNA) where: Base-Base interactions energy: -68.171 where: short stacking energy: -58.539 Base-Backbone interact. energy: -0.992 local terms energy: -125.428356 where: bonds (distance) C4'-P energy: -39.519 bonds (distance) P-C4' energy: -25.066 flat angles C4'-P-C4' energy: -37.221 flat angles P-C4'-P energy: -18.325 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: 9 ===================================== Write number: 13 Temperature: 1.300000 Total energy: -205.716934 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -205.716934 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -205.716934 (E_RNA) where: Base-Base interactions energy: -91.387 where: short stacking energy: -62.378 Base-Backbone interact. energy: 1.519 local terms energy: -115.848938 where: bonds (distance) C4'-P energy: -28.702 bonds (distance) P-C4' energy: -34.466 flat angles C4'-P-C4' energy: -33.316 flat angles P-C4'-P energy: -16.266 tors. eta vs tors. theta energy: -3.099 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 13 Temperature: 1.350000 Total energy: -172.887322 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -172.887322 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -172.887322 (E_RNA) where: Base-Base interactions energy: -72.878 where: short stacking energy: -47.660 Base-Backbone interact. energy: -0.612 local terms energy: -99.397821 where: bonds (distance) C4'-P energy: -29.444 bonds (distance) P-C4' energy: -29.715 flat angles C4'-P-C4' energy: -27.554 flat angles P-C4'-P energy: -20.159 tors. eta vs tors. theta energy: 7.474 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 14 Temperature: 0.900000 Total energy: -616.719435 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -616.719435 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -616.719435 (E_RNA) where: Base-Base interactions energy: -411.445 where: short stacking energy: -201.445 Base-Backbone interact. energy: -1.029 local terms energy: -204.245690 where: bonds (distance) C4'-P energy: -32.986 bonds (distance) P-C4' energy: -40.006 flat angles C4'-P-C4' energy: -42.229 flat angles P-C4'-P energy: -30.857 tors. eta vs tors. theta energy: -58.168 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 14 Temperature: 0.950000 Total energy: -561.636685 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.636685 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.636685 (E_RNA) where: Base-Base interactions energy: -368.326 where: short stacking energy: -160.563 Base-Backbone interact. energy: -1.493 local terms energy: -191.818056 where: bonds (distance) C4'-P energy: -38.739 bonds (distance) P-C4' energy: -40.247 flat angles C4'-P-C4' energy: -39.598 flat angles P-C4'-P energy: -27.346 tors. eta vs tors. theta energy: -45.888 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 14 Temperature: 1.000000 Total energy: -542.199535 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.199535 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.199535 (E_RNA) where: Base-Base interactions energy: -354.632 where: short stacking energy: -157.205 Base-Backbone interact. energy: -3.495 local terms energy: -184.072393 where: bonds (distance) C4'-P energy: -43.738 bonds (distance) P-C4' energy: -36.761 flat angles C4'-P-C4' energy: -42.574 flat angles P-C4'-P energy: -22.432 tors. eta vs tors. theta energy: -38.567 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: 3 ===================================== Write number: 14 Temperature: 1.050000 Total energy: -519.572646 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.572646 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.572646 (E_RNA) where: Base-Base interactions energy: -332.251 where: short stacking energy: -153.949 Base-Backbone interact. energy: 0.411 local terms energy: -187.733061 where: bonds (distance) C4'-P energy: -46.431 bonds (distance) P-C4' energy: -45.599 flat angles C4'-P-C4' energy: -39.553 flat angles P-C4'-P energy: -16.444 tors. eta vs tors. theta energy: -39.706 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: 2 ===================================== Write number: 14 Temperature: 1.100000 Total energy: -446.485877 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -446.485877 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -446.485877 (E_RNA) where: Base-Base interactions energy: -270.666 where: short stacking energy: -147.333 Base-Backbone interact. energy: 0.780 local terms energy: -176.599948 where: bonds (distance) C4'-P energy: -43.861 bonds (distance) P-C4' energy: -31.946 flat angles C4'-P-C4' energy: -37.575 flat angles P-C4'-P energy: -27.159 tors. eta vs tors. theta energy: -36.058 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: 6, replica: 7 ===================================== Write number: 14 Temperature: 1.150000 Total energy: -415.443284 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -415.443284 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -415.443284 (E_RNA) where: Base-Base interactions energy: -258.607 where: short stacking energy: -130.649 Base-Backbone interact. energy: -0.628 local terms energy: -156.208472 where: bonds (distance) C4'-P energy: -26.986 bonds (distance) P-C4' energy: -43.131 flat angles C4'-P-C4' energy: -32.078 flat angles P-C4'-P energy: -23.629 tors. eta vs tors. theta energy: -30.384 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: 8 ===================================== Write number: 14 Temperature: 1.200000 Total energy: -225.021227 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -225.021227 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -225.021227 (E_RNA) where: Base-Base interactions energy: -74.314 where: short stacking energy: -69.548 Base-Backbone interact. energy: -0.473 local terms energy: -150.234245 where: bonds (distance) C4'-P energy: -37.455 bonds (distance) P-C4' energy: -39.009 flat angles C4'-P-C4' energy: -34.405 flat angles P-C4'-P energy: -28.219 tors. eta vs tors. theta energy: -11.147 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: 10 ===================================== Write number: 14 Temperature: 1.250000 Total energy: -274.371332 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -274.371332 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -274.371332 (E_RNA) where: Base-Base interactions energy: -157.253 where: short stacking energy: -81.216 Base-Backbone interact. energy: -0.564 local terms energy: -116.554364 where: bonds (distance) C4'-P energy: -27.255 bonds (distance) P-C4' energy: -30.860 flat angles C4'-P-C4' energy: -27.049 flat angles P-C4'-P energy: -19.446 tors. eta vs tors. theta energy: -11.945 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 14 Temperature: 1.300000 Total energy: -195.135247 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -195.135247 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -195.135247 (E_RNA) where: Base-Base interactions energy: -73.621 where: short stacking energy: -60.478 Base-Backbone interact. energy: 1.603 local terms energy: -123.117639 where: bonds (distance) C4'-P energy: -34.765 bonds (distance) P-C4' energy: -31.929 flat angles C4'-P-C4' energy: -39.885 flat angles P-C4'-P energy: -15.529 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: 10, replica: 9 ===================================== Write number: 14 Temperature: 1.350000 Total energy: -205.254174 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -205.254174 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -205.254174 (E_RNA) where: Base-Base interactions energy: -83.307 where: short stacking energy: -45.804 Base-Backbone interact. energy: 0.409 local terms energy: -122.356256 where: bonds (distance) C4'-P energy: -30.601 bonds (distance) P-C4' energy: -26.703 flat angles C4'-P-C4' energy: -44.360 flat angles P-C4'-P energy: -19.305 tors. eta vs tors. theta energy: -1.387 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: 15 Temperature: 0.900000 Total energy: -609.688431 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.688431 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.688431 (E_RNA) where: Base-Base interactions energy: -389.319 where: short stacking energy: -187.813 Base-Backbone interact. energy: 0.748 local terms energy: -221.117129 where: bonds (distance) C4'-P energy: -42.764 bonds (distance) P-C4' energy: -42.201 flat angles C4'-P-C4' energy: -45.376 flat angles P-C4'-P energy: -33.194 tors. eta vs tors. theta energy: -57.582 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: 1 ===================================== Write number: 15 Temperature: 0.950000 Total energy: -569.412470 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.412470 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.412470 (E_RNA) where: Base-Base interactions energy: -382.206 where: short stacking energy: -167.973 Base-Backbone interact. energy: -0.196 local terms energy: -187.010479 where: bonds (distance) C4'-P energy: -36.355 bonds (distance) P-C4' energy: -46.027 flat angles C4'-P-C4' energy: -40.692 flat angles P-C4'-P energy: -23.499 tors. eta vs tors. theta energy: -40.437 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: 4 ===================================== Write number: 15 Temperature: 1.000000 Total energy: -555.624197 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.624197 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.624197 (E_RNA) where: Base-Base interactions energy: -369.918 where: short stacking energy: -157.814 Base-Backbone interact. energy: -0.780 local terms energy: -184.925981 where: bonds (distance) C4'-P energy: -26.885 bonds (distance) P-C4' energy: -43.244 flat angles C4'-P-C4' energy: -43.026 flat angles P-C4'-P energy: -31.080 tors. eta vs tors. theta energy: -40.692 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 15 Temperature: 1.050000 Total energy: -521.982832 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.982832 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.982832 (E_RNA) where: Base-Base interactions energy: -348.381 where: short stacking energy: -144.922 Base-Backbone interact. energy: -1.179 local terms energy: -172.422248 where: bonds (distance) C4'-P energy: -34.436 bonds (distance) P-C4' energy: -38.379 flat angles C4'-P-C4' energy: -38.315 flat angles P-C4'-P energy: -23.106 tors. eta vs tors. theta energy: -38.186 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: 2 ===================================== Write number: 15 Temperature: 1.100000 Total energy: -439.282983 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -439.282983 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -439.282983 (E_RNA) where: Base-Base interactions energy: -260.446 where: short stacking energy: -128.413 Base-Backbone interact. energy: -0.473 local terms energy: -178.363052 where: bonds (distance) C4'-P energy: -43.125 bonds (distance) P-C4' energy: -36.046 flat angles C4'-P-C4' energy: -39.975 flat angles P-C4'-P energy: -29.252 tors. eta vs tors. theta energy: -29.964 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 15 Temperature: 1.150000 Total energy: -386.484236 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -386.484236 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -386.484236 (E_RNA) where: Base-Base interactions energy: -237.708 where: short stacking energy: -111.312 Base-Backbone interact. energy: -0.596 local terms energy: -148.179938 where: bonds (distance) C4'-P energy: -38.320 bonds (distance) P-C4' energy: -41.329 flat angles C4'-P-C4' energy: -29.038 flat angles P-C4'-P energy: -19.941 tors. eta vs tors. theta energy: -19.551 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 15 Temperature: 1.200000 Total energy: -231.963256 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -231.963256 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -231.963256 (E_RNA) where: Base-Base interactions energy: -100.674 where: short stacking energy: -78.318 Base-Backbone interact. energy: -1.382 local terms energy: -129.906737 where: bonds (distance) C4'-P energy: -41.055 bonds (distance) P-C4' energy: -36.515 flat angles C4'-P-C4' energy: -30.066 flat angles P-C4'-P energy: -25.938 tors. eta vs tors. theta energy: 3.668 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: 8, replica: 10 ===================================== Write number: 15 Temperature: 1.250000 Total energy: -283.679824 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -283.679824 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -283.679824 (E_RNA) where: Base-Base interactions energy: -159.743 where: short stacking energy: -89.537 Base-Backbone interact. energy: -0.168 local terms energy: -123.768963 where: bonds (distance) C4'-P energy: -29.431 bonds (distance) P-C4' energy: -32.283 flat angles C4'-P-C4' energy: -34.644 flat angles P-C4'-P energy: -15.511 tors. eta vs tors. theta energy: -11.900 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 15 Temperature: 1.300000 Total energy: -223.203429 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -223.203429 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -223.203429 (E_RNA) where: Base-Base interactions energy: -87.293 where: short stacking energy: -77.987 Base-Backbone interact. energy: 1.184 local terms energy: -137.094056 where: bonds (distance) C4'-P energy: -33.368 bonds (distance) P-C4' energy: -39.212 flat angles C4'-P-C4' energy: -30.260 flat angles P-C4'-P energy: -24.647 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: 10, replica: 9 ===================================== Write number: 15 Temperature: 1.350000 Total energy: -176.359658 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -176.359658 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -176.359658 (E_RNA) where: Base-Base interactions energy: -74.390 where: short stacking energy: -63.570 Base-Backbone interact. energy: 0.410 local terms energy: -102.379422 where: bonds (distance) C4'-P energy: -21.648 bonds (distance) P-C4' energy: -43.504 flat angles C4'-P-C4' energy: -25.111 flat angles P-C4'-P energy: -10.910 tors. eta vs tors. theta energy: -1.207 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 16 Temperature: 0.900000 Total energy: -615.596225 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -615.596225 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -615.596225 (E_RNA) where: Base-Base interactions energy: -405.897 where: short stacking energy: -185.515 Base-Backbone interact. energy: -0.128 local terms energy: -209.570564 where: bonds (distance) C4'-P energy: -37.486 bonds (distance) P-C4' energy: -46.279 flat angles C4'-P-C4' energy: -40.855 flat angles P-C4'-P energy: -29.446 tors. eta vs tors. theta energy: -55.505 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 16 Temperature: 0.950000 Total energy: -575.888561 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.888561 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.888561 (E_RNA) where: Base-Base interactions energy: -385.660 where: short stacking energy: -172.595 Base-Backbone interact. energy: -0.755 local terms energy: -189.474094 where: bonds (distance) C4'-P energy: -33.504 bonds (distance) P-C4' energy: -40.485 flat angles C4'-P-C4' energy: -40.007 flat angles P-C4'-P energy: -30.150 tors. eta vs tors. theta energy: -45.328 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 16 Temperature: 1.000000 Total energy: -579.650142 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.650142 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.650142 (E_RNA) where: Base-Base interactions energy: -389.626 where: short stacking energy: -177.494 Base-Backbone interact. energy: -0.424 local terms energy: -189.600615 where: bonds (distance) C4'-P energy: -38.649 bonds (distance) P-C4' energy: -37.560 flat angles C4'-P-C4' energy: -40.480 flat angles P-C4'-P energy: -32.901 tors. eta vs tors. theta energy: -40.011 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 16 Temperature: 1.050000 Total energy: -562.610270 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.610270 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.610270 (E_RNA) where: Base-Base interactions energy: -372.520 where: short stacking energy: -155.900 Base-Backbone interact. energy: -0.680 local terms energy: -189.410223 where: bonds (distance) C4'-P energy: -41.468 bonds (distance) P-C4' energy: -42.805 flat angles C4'-P-C4' energy: -42.817 flat angles P-C4'-P energy: -21.784 tors. eta vs tors. theta energy: -40.537 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: 7 ===================================== Write number: 16 Temperature: 1.100000 Total energy: -508.463412 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.463412 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.463412 (E_RNA) where: Base-Base interactions energy: -329.354 where: short stacking energy: -148.748 Base-Backbone interact. energy: -0.418 local terms energy: -178.691205 where: bonds (distance) C4'-P energy: -36.786 bonds (distance) P-C4' energy: -34.708 flat angles C4'-P-C4' energy: -39.870 flat angles P-C4'-P energy: -30.404 tors. eta vs tors. theta energy: -36.923 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: 6, replica: 2 ===================================== Write number: 16 Temperature: 1.150000 Total energy: -431.446534 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -431.446534 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -431.446534 (E_RNA) where: Base-Base interactions energy: -274.672 where: short stacking energy: -127.330 Base-Backbone interact. energy: -0.710 local terms energy: -156.065282 where: bonds (distance) C4'-P energy: -34.367 bonds (distance) P-C4' energy: -36.570 flat angles C4'-P-C4' energy: -32.768 flat angles P-C4'-P energy: -21.464 tors. eta vs tors. theta energy: -30.896 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 16 Temperature: 1.200000 Total energy: -284.266145 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -284.266145 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -284.266145 (E_RNA) where: Base-Base interactions energy: -155.658 where: short stacking energy: -75.566 Base-Backbone interact. energy: -1.790 local terms energy: -126.818193 where: bonds (distance) C4'-P energy: -32.836 bonds (distance) P-C4' energy: -37.459 flat angles C4'-P-C4' energy: -34.112 flat angles P-C4'-P energy: -15.862 tors. eta vs tors. theta energy: -6.550 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 16 Temperature: 1.250000 Total energy: -263.570911 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -263.570911 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -263.570911 (E_RNA) where: Base-Base interactions energy: -146.755 where: short stacking energy: -87.507 Base-Backbone interact. energy: -0.557 local terms energy: -116.258756 where: bonds (distance) C4'-P energy: -31.839 bonds (distance) P-C4' energy: -38.146 flat angles C4'-P-C4' energy: -23.877 flat angles P-C4'-P energy: -16.289 tors. eta vs tors. theta energy: -6.108 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 16 Temperature: 1.300000 Total energy: -185.814057 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -185.814057 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -185.814057 (E_RNA) where: Base-Base interactions energy: -58.963 where: short stacking energy: -57.154 Base-Backbone interact. energy: -0.325 local terms energy: -126.526084 where: bonds (distance) C4'-P energy: -28.394 bonds (distance) P-C4' energy: -43.450 flat angles C4'-P-C4' energy: -38.121 flat angles P-C4'-P energy: -19.096 tors. eta vs tors. theta energy: 2.536 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: 16 Temperature: 1.350000 Total energy: -185.611901 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -185.611901 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -185.611901 (E_RNA) where: Base-Base interactions energy: -72.629 where: short stacking energy: -68.556 Base-Backbone interact. energy: -0.629 local terms energy: -112.354045 where: bonds (distance) C4'-P energy: -28.332 bonds (distance) P-C4' energy: -28.591 flat angles C4'-P-C4' energy: -27.615 flat angles P-C4'-P energy: -21.274 tors. eta vs tors. theta energy: -6.542 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 17 Temperature: 0.900000 Total energy: -610.964301 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.964301 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.964301 (E_RNA) where: Base-Base interactions energy: -388.153 where: short stacking energy: -186.457 Base-Backbone interact. energy: -1.276 local terms energy: -221.534952 where: bonds (distance) C4'-P energy: -42.475 bonds (distance) P-C4' energy: -42.705 flat angles C4'-P-C4' energy: -44.409 flat angles P-C4'-P energy: -33.507 tors. eta vs tors. theta energy: -58.438 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 17 Temperature: 0.950000 Total energy: -565.598831 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.598831 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.598831 (E_RNA) where: Base-Base interactions energy: -363.536 where: short stacking energy: -164.724 Base-Backbone interact. energy: 0.325 local terms energy: -202.387806 where: bonds (distance) C4'-P energy: -39.132 bonds (distance) P-C4' energy: -45.465 flat angles C4'-P-C4' energy: -39.647 flat angles P-C4'-P energy: -32.452 tors. eta vs tors. theta energy: -45.692 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: 3, replica: 1 ===================================== Write number: 17 Temperature: 1.000000 Total energy: -558.889398 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.889398 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.889398 (E_RNA) where: Base-Base interactions energy: -368.298 where: short stacking energy: -135.677 Base-Backbone interact. energy: -1.678 local terms energy: -188.914171 where: bonds (distance) C4'-P energy: -40.280 bonds (distance) P-C4' energy: -44.841 flat angles C4'-P-C4' energy: -37.806 flat angles P-C4'-P energy: -22.571 tors. eta vs tors. theta energy: -43.417 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 17 Temperature: 1.050000 Total energy: -569.281472 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.281472 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.281472 (E_RNA) where: Base-Base interactions energy: -382.134 where: short stacking energy: -161.785 Base-Backbone interact. energy: -0.215 local terms energy: -186.932821 where: bonds (distance) C4'-P energy: -34.002 bonds (distance) P-C4' energy: -40.298 flat angles C4'-P-C4' energy: -40.816 flat angles P-C4'-P energy: -28.690 tors. eta vs tors. theta energy: -43.127 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 17 Temperature: 1.100000 Total energy: -526.578529 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.578529 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.578529 (E_RNA) where: Base-Base interactions energy: -340.730 where: short stacking energy: -168.077 Base-Backbone interact. energy: -0.850 local terms energy: -184.998645 where: bonds (distance) C4'-P energy: -36.905 bonds (distance) P-C4' energy: -40.250 flat angles C4'-P-C4' energy: -38.722 flat angles P-C4'-P energy: -28.059 tors. eta vs tors. theta energy: -41.063 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: 2 ===================================== Write number: 17 Temperature: 1.150000 Total energy: -443.124783 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -443.124783 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -443.124783 (E_RNA) where: Base-Base interactions energy: -271.509 where: short stacking energy: -128.859 Base-Backbone interact. energy: -0.807 local terms energy: -170.808467 where: bonds (distance) C4'-P energy: -28.597 bonds (distance) P-C4' energy: -35.032 flat angles C4'-P-C4' energy: -36.215 flat angles P-C4'-P energy: -31.300 tors. eta vs tors. theta energy: -39.665 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: 10 ===================================== Write number: 17 Temperature: 1.200000 Total energy: -316.209932 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -316.209932 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -316.209932 (E_RNA) where: Base-Base interactions energy: -171.981 where: short stacking energy: -83.570 Base-Backbone interact. energy: 1.272 local terms energy: -145.500910 where: bonds (distance) C4'-P energy: -35.292 bonds (distance) P-C4' energy: -39.798 flat angles C4'-P-C4' energy: -35.342 flat angles P-C4'-P energy: -32.069 tors. eta vs tors. theta energy: -2.999 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: 8 ===================================== Write number: 17 Temperature: 1.250000 Total energy: -271.942857 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -271.942857 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -271.942857 (E_RNA) where: Base-Base interactions energy: -143.317 where: short stacking energy: -75.516 Base-Backbone interact. energy: 1.048 local terms energy: -129.673463 where: bonds (distance) C4'-P energy: -27.695 bonds (distance) P-C4' energy: -43.612 flat angles C4'-P-C4' energy: -28.574 flat angles P-C4'-P energy: -17.134 tors. eta vs tors. theta energy: -12.659 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: 9 ===================================== Write number: 17 Temperature: 1.300000 Total energy: -197.677091 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -197.677091 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -197.677091 (E_RNA) where: Base-Base interactions energy: -83.695 where: short stacking energy: -62.503 Base-Backbone interact. energy: 2.244 local terms energy: -116.225348 where: bonds (distance) C4'-P energy: -36.782 bonds (distance) P-C4' energy: -46.102 flat angles C4'-P-C4' energy: -26.105 flat angles P-C4'-P energy: -14.899 tors. eta vs tors. theta energy: 7.663 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 17 Temperature: 1.350000 Total energy: -174.703142 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -174.703142 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -174.703142 (E_RNA) where: Base-Base interactions energy: -70.701 where: short stacking energy: -60.184 Base-Backbone interact. energy: -2.188 local terms energy: -101.814362 where: bonds (distance) C4'-P energy: -38.467 bonds (distance) P-C4' energy: -32.984 flat angles C4'-P-C4' energy: -31.088 flat angles P-C4'-P energy: -16.886 tors. eta vs tors. theta energy: 17.610 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: 6 ===================================== Write number: 18 Temperature: 0.900000 Total energy: -625.514057 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -625.514057 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -625.514057 (E_RNA) where: Base-Base interactions energy: -409.589 where: short stacking energy: -184.257 Base-Backbone interact. energy: -0.296 local terms energy: -215.628713 where: bonds (distance) C4'-P energy: -46.269 bonds (distance) P-C4' energy: -42.431 flat angles C4'-P-C4' energy: -41.901 flat angles P-C4'-P energy: -31.484 tors. eta vs tors. theta energy: -53.544 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: 2, replica: 4 ===================================== Write number: 18 Temperature: 0.950000 Total energy: -569.651437 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.651437 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.651437 (E_RNA) where: Base-Base interactions energy: -381.366 where: short stacking energy: -153.180 Base-Backbone interact. energy: -2.039 local terms energy: -186.246749 where: bonds (distance) C4'-P energy: -37.805 bonds (distance) P-C4' energy: -35.888 flat angles C4'-P-C4' energy: -46.634 flat angles P-C4'-P energy: -28.543 tors. eta vs tors. theta energy: -37.378 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: 1 ===================================== Write number: 18 Temperature: 1.000000 Total energy: -542.378204 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.378204 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.378204 (E_RNA) where: Base-Base interactions energy: -366.273 where: short stacking energy: -172.159 Base-Backbone interact. energy: 4.394 local terms energy: -180.499112 where: bonds (distance) C4'-P energy: -31.483 bonds (distance) P-C4' energy: -43.637 flat angles C4'-P-C4' energy: -36.127 flat angles P-C4'-P energy: -22.059 tors. eta vs tors. theta energy: -47.193 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 18 Temperature: 1.050000 Total energy: -582.775286 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.775286 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.775286 (E_RNA) where: Base-Base interactions energy: -392.834 where: short stacking energy: -153.072 Base-Backbone interact. energy: -2.470 local terms energy: -187.471066 where: bonds (distance) C4'-P energy: -36.478 bonds (distance) P-C4' energy: -44.788 flat angles C4'-P-C4' energy: -41.295 flat angles P-C4'-P energy: -28.351 tors. eta vs tors. theta energy: -36.559 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 18 Temperature: 1.100000 Total energy: -475.288173 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -475.288173 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -475.288173 (E_RNA) where: Base-Base interactions energy: -304.474 where: short stacking energy: -144.562 Base-Backbone interact. energy: -0.974 local terms energy: -169.840161 where: bonds (distance) C4'-P energy: -39.986 bonds (distance) P-C4' energy: -31.603 flat angles C4'-P-C4' energy: -38.861 flat angles P-C4'-P energy: -26.874 tors. eta vs tors. theta energy: -32.516 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: 6, replica: 2 ===================================== Write number: 18 Temperature: 1.150000 Total energy: -445.190817 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -445.190817 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -445.190817 (E_RNA) where: Base-Base interactions energy: -263.130 where: short stacking energy: -127.808 Base-Backbone interact. energy: -0.828 local terms energy: -181.232558 where: bonds (distance) C4'-P energy: -35.291 bonds (distance) P-C4' energy: -39.590 flat angles C4'-P-C4' energy: -41.064 flat angles P-C4'-P energy: -27.535 tors. eta vs tors. theta energy: -37.752 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: 18 Temperature: 1.200000 Total energy: -346.428067 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -346.428067 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -346.428067 (E_RNA) where: Base-Base interactions energy: -212.988 where: short stacking energy: -114.636 Base-Backbone interact. energy: 0.356 local terms energy: -133.796208 where: bonds (distance) C4'-P energy: -29.502 bonds (distance) P-C4' energy: -38.888 flat angles C4'-P-C4' energy: -28.452 flat angles P-C4'-P energy: -21.777 tors. eta vs tors. theta energy: -15.177 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: 18 Temperature: 1.250000 Total energy: -269.135993 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -269.135993 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -269.135993 (E_RNA) where: Base-Base interactions energy: -151.738 where: short stacking energy: -85.215 Base-Backbone interact. energy: 2.516 local terms energy: -119.914087 where: bonds (distance) C4'-P energy: -31.437 bonds (distance) P-C4' energy: -37.774 flat angles C4'-P-C4' energy: -32.126 flat angles P-C4'-P energy: -7.401 tors. eta vs tors. theta energy: -11.176 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: 9, replica: 9 ===================================== Write number: 18 Temperature: 1.300000 Total energy: -194.083265 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -194.083265 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -194.083265 (E_RNA) where: Base-Base interactions energy: -85.431 where: short stacking energy: -59.663 Base-Backbone interact. energy: -0.386 local terms energy: -108.266802 where: bonds (distance) C4'-P energy: -24.658 bonds (distance) P-C4' energy: -39.119 flat angles C4'-P-C4' energy: -36.972 flat angles P-C4'-P energy: -14.121 tors. eta vs tors. theta energy: 6.603 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: 5 ===================================== Write number: 18 Temperature: 1.350000 Total energy: -186.830934 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -186.830934 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -186.830934 (E_RNA) where: Base-Base interactions energy: -79.958 where: short stacking energy: -53.527 Base-Backbone interact. energy: 0.223 local terms energy: -107.096474 where: bonds (distance) C4'-P energy: -31.719 bonds (distance) P-C4' energy: -34.954 flat angles C4'-P-C4' energy: -22.408 flat angles P-C4'-P energy: -17.756 tors. eta vs tors. theta energy: -0.260 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 19 Temperature: 0.900000 Total energy: -617.579983 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -617.579983 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -617.579983 (E_RNA) where: Base-Base interactions energy: -408.850 where: short stacking energy: -196.225 Base-Backbone interact. energy: -0.846 local terms energy: -207.883803 where: bonds (distance) C4'-P energy: -34.960 bonds (distance) P-C4' energy: -41.005 flat angles C4'-P-C4' energy: -43.805 flat angles P-C4'-P energy: -24.558 tors. eta vs tors. theta energy: -63.556 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 19 Temperature: 0.950000 Total energy: -571.360785 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.360785 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.360785 (E_RNA) where: Base-Base interactions energy: -384.515 where: short stacking energy: -171.485 Base-Backbone interact. energy: -0.556 local terms energy: -186.289734 where: bonds (distance) C4'-P energy: -32.806 bonds (distance) P-C4' energy: -34.312 flat angles C4'-P-C4' energy: -43.439 flat angles P-C4'-P energy: -34.755 tors. eta vs tors. theta energy: -40.979 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 19 Temperature: 1.000000 Total energy: -547.740035 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.740035 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.740035 (E_RNA) where: Base-Base interactions energy: -356.069 where: short stacking energy: -162.478 Base-Backbone interact. energy: -0.168 local terms energy: -191.502931 where: bonds (distance) C4'-P energy: -42.840 bonds (distance) P-C4' energy: -44.655 flat angles C4'-P-C4' energy: -35.557 flat angles P-C4'-P energy: -28.608 tors. eta vs tors. theta energy: -39.842 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 19 Temperature: 1.050000 Total energy: -570.978400 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.978400 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.978400 (E_RNA) where: Base-Base interactions energy: -389.931 where: short stacking energy: -157.334 Base-Backbone interact. energy: -1.053 local terms energy: -179.994397 where: bonds (distance) C4'-P energy: -36.995 bonds (distance) P-C4' energy: -33.455 flat angles C4'-P-C4' energy: -39.365 flat angles P-C4'-P energy: -20.587 tors. eta vs tors. theta energy: -49.593 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 19 Temperature: 1.100000 Total energy: -520.842563 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.842563 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.842563 (E_RNA) where: Base-Base interactions energy: -338.626 where: short stacking energy: -146.769 Base-Backbone interact. energy: -0.554 local terms energy: -181.663295 where: bonds (distance) C4'-P energy: -33.665 bonds (distance) P-C4' energy: -37.228 flat angles C4'-P-C4' energy: -42.900 flat angles P-C4'-P energy: -25.252 tors. eta vs tors. theta energy: -42.619 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 19 Temperature: 1.150000 Total energy: -441.607509 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -441.607509 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -441.607509 (E_RNA) where: Base-Base interactions energy: -267.202 where: short stacking energy: -145.968 Base-Backbone interact. energy: -1.160 local terms energy: -173.245880 where: bonds (distance) C4'-P energy: -38.102 bonds (distance) P-C4' energy: -21.878 flat angles C4'-P-C4' energy: -44.414 flat angles P-C4'-P energy: -26.417 tors. eta vs tors. theta energy: -42.435 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: 7, replica: 10 ===================================== Write number: 19 Temperature: 1.200000 Total energy: -334.501081 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -334.501081 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -334.501081 (E_RNA) where: Base-Base interactions energy: -201.171 where: short stacking energy: -106.509 Base-Backbone interact. energy: 0.225 local terms energy: -133.555775 where: bonds (distance) C4'-P energy: -31.233 bonds (distance) P-C4' energy: -36.035 flat angles C4'-P-C4' energy: -31.522 flat angles P-C4'-P energy: -20.320 tors. eta vs tors. theta energy: -14.446 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: 19 Temperature: 1.250000 Total energy: -279.408593 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -279.408593 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -279.408593 (E_RNA) where: Base-Base interactions energy: -147.383 where: short stacking energy: -79.674 Base-Backbone interact. energy: -1.428 local terms energy: -130.597151 where: bonds (distance) C4'-P energy: -32.162 bonds (distance) P-C4' energy: -41.212 flat angles C4'-P-C4' energy: -31.961 flat angles P-C4'-P energy: -15.622 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: 9, replica: 9 ===================================== Write number: 19 Temperature: 1.300000 Total energy: -204.721173 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -204.721173 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -204.721173 (E_RNA) where: Base-Base interactions energy: -89.274 where: short stacking energy: -82.198 Base-Backbone interact. energy: 2.414 local terms energy: -117.861377 where: bonds (distance) C4'-P energy: -31.210 bonds (distance) P-C4' energy: -31.983 flat angles C4'-P-C4' energy: -25.779 flat angles P-C4'-P energy: -17.733 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: 10, replica: 5 ===================================== Write number: 19 Temperature: 1.350000 Total energy: -195.256480 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -195.256480 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -195.256480 (E_RNA) where: Base-Base interactions energy: -89.106 where: short stacking energy: -63.033 Base-Backbone interact. energy: 0.220 local terms energy: -106.370979 where: bonds (distance) C4'-P energy: -30.369 bonds (distance) P-C4' energy: -33.522 flat angles C4'-P-C4' energy: -32.722 flat angles P-C4'-P energy: -12.030 tors. eta vs tors. theta energy: 2.272 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 20 Temperature: 0.900000 Total energy: -623.967219 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -623.967219 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -623.967219 (E_RNA) where: Base-Base interactions energy: -407.270 where: short stacking energy: -195.428 Base-Backbone interact. energy: -1.204 local terms energy: -215.493351 where: bonds (distance) C4'-P energy: -46.349 bonds (distance) P-C4' energy: -42.183 flat angles C4'-P-C4' energy: -38.734 flat angles P-C4'-P energy: -26.507 tors. eta vs tors. theta energy: -61.721 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 20 Temperature: 0.950000 Total energy: -574.509299 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.509299 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.509299 (E_RNA) where: Base-Base interactions energy: -379.956 where: short stacking energy: -176.888 Base-Backbone interact. energy: -0.977 local terms energy: -193.576476 where: bonds (distance) C4'-P energy: -37.793 bonds (distance) P-C4' energy: -42.971 flat angles C4'-P-C4' energy: -40.576 flat angles P-C4'-P energy: -30.410 tors. eta vs tors. theta energy: -41.827 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 20 Temperature: 1.000000 Total energy: -608.554513 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.554513 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.554513 (E_RNA) where: Base-Base interactions energy: -409.296 where: short stacking energy: -179.509 Base-Backbone interact. energy: -0.783 local terms energy: -198.475837 where: bonds (distance) C4'-P energy: -44.809 bonds (distance) P-C4' energy: -34.491 flat angles C4'-P-C4' energy: -41.111 flat angles P-C4'-P energy: -25.242 tors. eta vs tors. theta energy: -52.822 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: 4 ===================================== Write number: 20 Temperature: 1.050000 Total energy: -497.321025 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -497.321025 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.321025 (E_RNA) where: Base-Base interactions energy: -325.455 where: short stacking energy: -143.741 Base-Backbone interact. energy: -0.225 local terms energy: -171.640717 where: bonds (distance) C4'-P energy: -26.746 bonds (distance) P-C4' energy: -41.670 flat angles C4'-P-C4' energy: -38.463 flat angles P-C4'-P energy: -25.530 tors. eta vs tors. theta energy: -39.231 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 20 Temperature: 1.100000 Total energy: -550.097680 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.097680 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.097680 (E_RNA) where: Base-Base interactions energy: -373.529 where: short stacking energy: -168.565 Base-Backbone interact. energy: -1.332 local terms energy: -175.236148 where: bonds (distance) C4'-P energy: -33.065 bonds (distance) P-C4' energy: -32.552 flat angles C4'-P-C4' energy: -41.056 flat angles P-C4'-P energy: -26.831 tors. eta vs tors. theta energy: -41.732 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 20 Temperature: 1.150000 Total energy: -429.521315 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -429.521315 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -429.521315 (E_RNA) where: Base-Base interactions energy: -264.627 where: short stacking energy: -125.541 Base-Backbone interact. energy: -1.998 local terms energy: -162.896500 where: bonds (distance) C4'-P energy: -36.294 bonds (distance) P-C4' energy: -34.472 flat angles C4'-P-C4' energy: -35.521 flat angles P-C4'-P energy: -24.839 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: 7, replica: 10 ===================================== Write number: 20 Temperature: 1.200000 Total energy: -336.618474 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -336.618474 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -336.618474 (E_RNA) where: Base-Base interactions energy: -179.609 where: short stacking energy: -88.900 Base-Backbone interact. energy: -0.040 local terms energy: -156.969194 where: bonds (distance) C4'-P energy: -36.635 bonds (distance) P-C4' energy: -41.092 flat angles C4'-P-C4' energy: -38.002 flat angles P-C4'-P energy: -22.102 tors. eta vs tors. theta energy: -19.139 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 20 Temperature: 1.250000 Total energy: -324.649451 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -324.649451 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -324.649451 (E_RNA) where: Base-Base interactions energy: -186.051 where: short stacking energy: -94.597 Base-Backbone interact. energy: 0.982 local terms energy: -139.579785 where: bonds (distance) C4'-P energy: -32.661 bonds (distance) P-C4' energy: -34.224 flat angles C4'-P-C4' energy: -31.452 flat angles P-C4'-P energy: -26.361 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: 9, replica: 5 ===================================== Write number: 20 Temperature: 1.300000 Total energy: -212.221336 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -212.221336 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -212.221336 (E_RNA) where: Base-Base interactions energy: -92.470 where: short stacking energy: -68.257 Base-Backbone interact. energy: -0.716 local terms energy: -119.035082 where: bonds (distance) C4'-P energy: -30.138 bonds (distance) P-C4' energy: -39.916 flat angles C4'-P-C4' energy: -33.336 flat angles P-C4'-P energy: -10.629 tors. eta vs tors. theta energy: -5.016 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 20 Temperature: 1.350000 Total energy: -191.273343 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -191.273343 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -191.273343 (E_RNA) where: Base-Base interactions energy: -78.126 where: short stacking energy: -61.211 Base-Backbone interact. energy: 3.192 local terms energy: -116.340101 where: bonds (distance) C4'-P energy: -30.092 bonds (distance) P-C4' energy: -35.686 flat angles C4'-P-C4' energy: -33.153 flat angles P-C4'-P energy: -22.467 tors. eta vs tors. theta energy: 5.059 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: 1, replica: 6 ===================================== Write number: 21 Temperature: 0.900000 Total energy: -622.720396 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -622.720396 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -622.720396 (E_RNA) where: Base-Base interactions energy: -413.755 where: short stacking energy: -201.889 Base-Backbone interact. energy: -0.129 local terms energy: -208.835917 where: bonds (distance) C4'-P energy: -34.400 bonds (distance) P-C4' energy: -38.535 flat angles C4'-P-C4' energy: -43.542 flat angles P-C4'-P energy: -33.485 tors. eta vs tors. theta energy: -58.874 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 21 Temperature: 0.950000 Total energy: -644.793785 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -644.793785 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -644.793785 (E_RNA) where: Base-Base interactions energy: -451.037 where: short stacking energy: -190.868 Base-Backbone interact. energy: -0.365 local terms energy: -193.391520 where: bonds (distance) C4'-P energy: -28.787 bonds (distance) P-C4' energy: -36.840 flat angles C4'-P-C4' energy: -43.842 flat angles P-C4'-P energy: -30.629 tors. eta vs tors. theta energy: -53.294 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 21 Temperature: 1.000000 Total energy: -544.456328 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.456328 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.456328 (E_RNA) where: Base-Base interactions energy: -349.038 where: short stacking energy: -161.638 Base-Backbone interact. energy: -0.643 local terms energy: -194.775315 where: bonds (distance) C4'-P energy: -35.638 bonds (distance) P-C4' energy: -42.142 flat angles C4'-P-C4' energy: -43.414 flat angles P-C4'-P energy: -30.577 tors. eta vs tors. theta energy: -43.005 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 21 Temperature: 1.050000 Total energy: -577.155174 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.155174 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.155174 (E_RNA) where: Base-Base interactions energy: -384.785 where: short stacking energy: -154.291 Base-Backbone interact. energy: -0.746 local terms energy: -191.623952 where: bonds (distance) C4'-P energy: -44.242 bonds (distance) P-C4' energy: -43.174 flat angles C4'-P-C4' energy: -38.365 flat angles P-C4'-P energy: -29.435 tors. eta vs tors. theta energy: -36.408 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 21 Temperature: 1.100000 Total energy: -446.107509 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -446.107509 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -446.107509 (E_RNA) where: Base-Base interactions energy: -275.545 where: short stacking energy: -115.616 Base-Backbone interact. energy: -0.880 local terms energy: -169.682350 where: bonds (distance) C4'-P energy: -35.475 bonds (distance) P-C4' energy: -45.546 flat angles C4'-P-C4' energy: -38.470 flat angles P-C4'-P energy: -25.535 tors. eta vs tors. theta energy: -24.657 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: 21 Temperature: 1.150000 Total energy: -423.150964 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -423.150964 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -423.150964 (E_RNA) where: Base-Base interactions energy: -240.039 where: short stacking energy: -120.502 Base-Backbone interact. energy: 0.070 local terms energy: -183.182679 where: bonds (distance) C4'-P energy: -39.601 bonds (distance) P-C4' energy: -42.217 flat angles C4'-P-C4' energy: -39.821 flat angles P-C4'-P energy: -26.324 tors. eta vs tors. theta energy: -35.220 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: 7, replica: 10 ===================================== Write number: 21 Temperature: 1.200000 Total energy: -322.689494 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -322.689494 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -322.689494 (E_RNA) where: Base-Base interactions energy: -163.716 where: short stacking energy: -95.998 Base-Backbone interact. energy: 0.199 local terms energy: -159.173065 where: bonds (distance) C4'-P energy: -34.990 bonds (distance) P-C4' energy: -36.661 flat angles C4'-P-C4' energy: -29.902 flat angles P-C4'-P energy: -31.874 tors. eta vs tors. theta energy: -25.746 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 21 Temperature: 1.250000 Total energy: -341.558658 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -341.558658 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -341.558658 (E_RNA) where: Base-Base interactions energy: -183.555 where: short stacking energy: -110.268 Base-Backbone interact. energy: 1.170 local terms energy: -159.173768 where: bonds (distance) C4'-P energy: -38.162 bonds (distance) P-C4' energy: -36.645 flat angles C4'-P-C4' energy: -39.629 flat angles P-C4'-P energy: -26.934 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: 9, replica: 5 ===================================== Write number: 21 Temperature: 1.300000 Total energy: -194.940101 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -194.940101 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -194.940101 (E_RNA) where: Base-Base interactions energy: -77.684 where: short stacking energy: -52.167 Base-Backbone interact. energy: 0.742 local terms energy: -117.997491 where: bonds (distance) C4'-P energy: -32.342 bonds (distance) P-C4' energy: -36.851 flat angles C4'-P-C4' energy: -31.501 flat angles P-C4'-P energy: -21.394 tors. eta vs tors. theta energy: 4.090 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 21 Temperature: 1.350000 Total energy: -170.034898 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -170.034898 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -170.034898 (E_RNA) where: Base-Base interactions energy: -58.502 where: short stacking energy: -40.257 Base-Backbone interact. energy: -0.914 local terms energy: -110.618827 where: bonds (distance) C4'-P energy: -32.160 bonds (distance) P-C4' energy: -39.242 flat angles C4'-P-C4' energy: -24.290 flat angles P-C4'-P energy: -19.540 tors. eta vs tors. theta energy: 4.614 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: 1, replica: 3 ===================================== Write number: 22 Temperature: 0.900000 Total energy: -680.249768 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -680.249768 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -680.249768 (E_RNA) where: Base-Base interactions energy: -456.902 where: short stacking energy: -196.586 Base-Backbone interact. energy: -1.242 local terms energy: -222.106619 where: bonds (distance) C4'-P energy: -41.692 bonds (distance) P-C4' energy: -42.678 flat angles C4'-P-C4' energy: -43.525 flat angles P-C4'-P energy: -30.823 tors. eta vs tors. theta energy: -63.388 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: 2, replica: 6 ===================================== Write number: 22 Temperature: 0.950000 Total energy: -633.556029 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -633.556029 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -633.556029 (E_RNA) where: Base-Base interactions energy: -411.703 where: short stacking energy: -194.027 Base-Backbone interact. energy: -0.030 local terms energy: -221.822335 where: bonds (distance) C4'-P energy: -38.091 bonds (distance) P-C4' energy: -44.284 flat angles C4'-P-C4' energy: -45.229 flat angles P-C4'-P energy: -35.738 tors. eta vs tors. theta energy: -58.480 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 22 Temperature: 1.000000 Total energy: -616.298512 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -616.298512 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -616.298512 (E_RNA) where: Base-Base interactions energy: -412.245 where: short stacking energy: -166.367 Base-Backbone interact. energy: -2.297 local terms energy: -201.755905 where: bonds (distance) C4'-P energy: -46.149 bonds (distance) P-C4' energy: -37.444 flat angles C4'-P-C4' energy: -46.361 flat angles P-C4'-P energy: -27.461 tors. eta vs tors. theta energy: -44.340 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 22 Temperature: 1.050000 Total energy: -535.005878 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.005878 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.005878 (E_RNA) where: Base-Base interactions energy: -355.672 where: short stacking energy: -173.326 Base-Backbone interact. energy: -0.201 local terms energy: -179.133351 where: bonds (distance) C4'-P energy: -34.646 bonds (distance) P-C4' energy: -29.669 flat angles C4'-P-C4' energy: -48.345 flat angles P-C4'-P energy: -23.334 tors. eta vs tors. theta energy: -43.139 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 22 Temperature: 1.100000 Total energy: -475.533434 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -475.533434 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -475.533434 (E_RNA) where: Base-Base interactions energy: -301.933 where: short stacking energy: -126.301 Base-Backbone interact. energy: -1.023 local terms energy: -172.577202 where: bonds (distance) C4'-P energy: -32.821 bonds (distance) P-C4' energy: -42.725 flat angles C4'-P-C4' energy: -44.222 flat angles P-C4'-P energy: -24.696 tors. eta vs tors. theta energy: -28.114 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 22 Temperature: 1.150000 Total energy: -441.344468 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -441.344468 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -441.344468 (E_RNA) where: Base-Base interactions energy: -270.955 where: short stacking energy: -139.573 Base-Backbone interact. energy: -1.546 local terms energy: -168.843036 where: bonds (distance) C4'-P energy: -36.529 bonds (distance) P-C4' energy: -41.938 flat angles C4'-P-C4' energy: -30.409 flat angles P-C4'-P energy: -22.284 tors. eta vs tors. theta energy: -37.684 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 22 Temperature: 1.200000 Total energy: -385.686467 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -385.686467 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -385.686467 (E_RNA) where: Base-Base interactions energy: -232.744 where: short stacking energy: -101.889 Base-Backbone interact. energy: -0.492 local terms energy: -152.450086 where: bonds (distance) C4'-P energy: -37.222 bonds (distance) P-C4' energy: -34.099 flat angles C4'-P-C4' energy: -37.333 flat angles P-C4'-P energy: -29.954 tors. eta vs tors. theta energy: -13.842 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 22 Temperature: 1.250000 Total energy: -290.615242 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -290.615242 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -290.615242 (E_RNA) where: Base-Base interactions energy: -156.707 where: short stacking energy: -86.035 Base-Backbone interact. energy: 1.153 local terms energy: -135.061440 where: bonds (distance) C4'-P energy: -34.303 bonds (distance) P-C4' energy: -37.055 flat angles C4'-P-C4' energy: -36.611 flat angles P-C4'-P energy: -17.671 tors. eta vs tors. theta energy: -9.421 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: 9, replica: 9 ===================================== Write number: 22 Temperature: 1.300000 Total energy: -189.145537 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -189.145537 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -189.145537 (E_RNA) where: Base-Base interactions energy: -72.458 where: short stacking energy: -62.911 Base-Backbone interact. energy: -0.573 local terms energy: -116.114614 where: bonds (distance) C4'-P energy: -39.526 bonds (distance) P-C4' energy: -32.052 flat angles C4'-P-C4' energy: -23.106 flat angles P-C4'-P energy: -12.223 tors. eta vs tors. theta energy: -9.208 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: 22 Temperature: 1.350000 Total energy: -189.585916 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -189.585916 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -189.585916 (E_RNA) where: Base-Base interactions energy: -72.999 where: short stacking energy: -65.786 Base-Backbone interact. energy: -1.059 local terms energy: -115.527413 where: bonds (distance) C4'-P energy: -29.834 bonds (distance) P-C4' energy: -34.279 flat angles C4'-P-C4' energy: -27.557 flat angles P-C4'-P energy: -24.355 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: 3 ===================================== Write number: 23 Temperature: 0.900000 Total energy: -679.209815 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -679.209815 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -679.209815 (E_RNA) where: Base-Base interactions energy: -466.313 where: short stacking energy: -203.859 Base-Backbone interact. energy: -0.066 local terms energy: -212.830250 where: bonds (distance) C4'-P energy: -39.430 bonds (distance) P-C4' energy: -36.680 flat angles C4'-P-C4' energy: -51.180 flat angles P-C4'-P energy: -28.811 tors. eta vs tors. theta energy: -56.729 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 23 Temperature: 0.950000 Total energy: -638.147045 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -638.147045 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -638.147045 (E_RNA) where: Base-Base interactions energy: -433.526 where: short stacking energy: -200.692 Base-Backbone interact. energy: -0.351 local terms energy: -204.269585 where: bonds (distance) C4'-P energy: -35.607 bonds (distance) P-C4' energy: -34.690 flat angles C4'-P-C4' energy: -44.445 flat angles P-C4'-P energy: -35.267 tors. eta vs tors. theta energy: -54.261 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 23 Temperature: 1.000000 Total energy: -630.481833 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -630.481833 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -630.481833 (E_RNA) where: Base-Base interactions energy: -421.280 where: short stacking energy: -186.817 Base-Backbone interact. energy: -0.568 local terms energy: -208.633889 where: bonds (distance) C4'-P energy: -33.761 bonds (distance) P-C4' energy: -42.267 flat angles C4'-P-C4' energy: -50.845 flat angles P-C4'-P energy: -21.484 tors. eta vs tors. theta energy: -60.277 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 23 Temperature: 1.050000 Total energy: -542.235631 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.235631 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.235631 (E_RNA) where: Base-Base interactions energy: -360.837 where: short stacking energy: -146.035 Base-Backbone interact. energy: -1.265 local terms energy: -180.133662 where: bonds (distance) C4'-P energy: -33.964 bonds (distance) P-C4' energy: -45.783 flat angles C4'-P-C4' energy: -41.527 flat angles P-C4'-P energy: -25.088 tors. eta vs tors. theta energy: -33.772 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 23 Temperature: 1.100000 Total energy: -476.063681 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -476.063681 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -476.063681 (E_RNA) where: Base-Base interactions energy: -296.513 where: short stacking energy: -159.148 Base-Backbone interact. energy: -0.656 local terms energy: -178.893702 where: bonds (distance) C4'-P energy: -38.912 bonds (distance) P-C4' energy: -35.923 flat angles C4'-P-C4' energy: -39.036 flat angles P-C4'-P energy: -24.886 tors. eta vs tors. theta energy: -40.137 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: 6, replica: 2 ===================================== Write number: 23 Temperature: 1.150000 Total energy: -429.471837 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -429.471837 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -429.471837 (E_RNA) where: Base-Base interactions energy: -276.982 where: short stacking energy: -138.906 Base-Backbone interact. energy: 0.415 local terms energy: -152.905425 where: bonds (distance) C4'-P energy: -36.677 bonds (distance) P-C4' energy: -33.125 flat angles C4'-P-C4' energy: -32.693 flat angles P-C4'-P energy: -14.519 tors. eta vs tors. theta energy: -35.891 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 23 Temperature: 1.200000 Total energy: -426.820477 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -426.820477 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -426.820477 (E_RNA) where: Base-Base interactions energy: -259.607 where: short stacking energy: -142.892 Base-Backbone interact. energy: 1.257 local terms energy: -168.470242 where: bonds (distance) C4'-P energy: -37.236 bonds (distance) P-C4' energy: -31.996 flat angles C4'-P-C4' energy: -37.448 flat angles P-C4'-P energy: -27.215 tors. eta vs tors. theta energy: -34.576 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 23 Temperature: 1.250000 Total energy: -330.054291 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -330.054291 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -330.054291 (E_RNA) where: Base-Base interactions energy: -186.028 where: short stacking energy: -91.515 Base-Backbone interact. energy: -0.448 local terms energy: -143.578650 where: bonds (distance) C4'-P energy: -31.230 bonds (distance) P-C4' energy: -43.408 flat angles C4'-P-C4' energy: -35.863 flat angles P-C4'-P energy: -21.927 tors. eta vs tors. theta energy: -11.151 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 23 Temperature: 1.300000 Total energy: -198.462770 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -198.462770 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -198.462770 (E_RNA) where: Base-Base interactions energy: -80.188 where: short stacking energy: -58.713 Base-Backbone interact. energy: 0.278 local terms energy: -118.552815 where: bonds (distance) C4'-P energy: -38.456 bonds (distance) P-C4' energy: -29.477 flat angles C4'-P-C4' energy: -35.052 flat angles P-C4'-P energy: -18.155 tors. eta vs tors. theta energy: 2.586 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 23 Temperature: 1.350000 Total energy: -183.606149 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -183.606149 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -183.606149 (E_RNA) where: Base-Base interactions energy: -67.444 where: short stacking energy: -51.514 Base-Backbone interact. energy: 1.604 local terms energy: -117.766376 where: bonds (distance) C4'-P energy: -31.030 bonds (distance) P-C4' energy: -25.753 flat angles C4'-P-C4' energy: -39.426 flat angles P-C4'-P energy: -25.682 tors. eta vs tors. theta energy: 4.124 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 24 Temperature: 0.900000 Total energy: -690.198773 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -690.198773 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -690.198773 (E_RNA) where: Base-Base interactions energy: -458.033 where: short stacking energy: -202.263 Base-Backbone interact. energy: -0.540 local terms energy: -231.625628 where: bonds (distance) C4'-P energy: -42.765 bonds (distance) P-C4' energy: -42.605 flat angles C4'-P-C4' energy: -46.446 flat angles P-C4'-P energy: -36.493 tors. eta vs tors. theta energy: -63.317 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 24 Temperature: 0.950000 Total energy: -643.329127 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -643.329127 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -643.329127 (E_RNA) where: Base-Base interactions energy: -434.972 where: short stacking energy: -203.032 Base-Backbone interact. energy: -0.845 local terms energy: -207.512549 where: bonds (distance) C4'-P energy: -33.778 bonds (distance) P-C4' energy: -37.688 flat angles C4'-P-C4' energy: -45.506 flat angles P-C4'-P energy: -30.880 tors. eta vs tors. theta energy: -59.660 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: 24 Temperature: 1.000000 Total energy: -609.241266 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.241266 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.241266 (E_RNA) where: Base-Base interactions energy: -413.624 where: short stacking energy: -180.332 Base-Backbone interact. energy: -1.889 local terms energy: -193.728425 where: bonds (distance) C4'-P energy: -30.345 bonds (distance) P-C4' energy: -40.959 flat angles C4'-P-C4' energy: -44.572 flat angles P-C4'-P energy: -22.027 tors. eta vs tors. theta energy: -55.825 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: 4, replica: 1 ===================================== Write number: 24 Temperature: 1.050000 Total energy: -572.301535 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.301535 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.301535 (E_RNA) where: Base-Base interactions energy: -385.886 where: short stacking energy: -161.016 Base-Backbone interact. energy: -1.273 local terms energy: -185.142771 where: bonds (distance) C4'-P energy: -38.141 bonds (distance) P-C4' energy: -33.961 flat angles C4'-P-C4' energy: -40.214 flat angles P-C4'-P energy: -25.851 tors. eta vs tors. theta energy: -46.976 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 24 Temperature: 1.100000 Total energy: -467.944746 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -467.944746 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -467.944746 (E_RNA) where: Base-Base interactions energy: -293.557 where: short stacking energy: -142.810 Base-Backbone interact. energy: -1.890 local terms energy: -172.498501 where: bonds (distance) C4'-P energy: -34.813 bonds (distance) P-C4' energy: -38.952 flat angles C4'-P-C4' energy: -36.896 flat angles P-C4'-P energy: -32.024 tors. eta vs tors. theta energy: -29.814 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: 4 ===================================== Write number: 24 Temperature: 1.150000 Total energy: -414.117831 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -414.117831 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -414.117831 (E_RNA) where: Base-Base interactions energy: -246.497 where: short stacking energy: -131.018 Base-Backbone interact. energy: 0.396 local terms energy: -168.016132 where: bonds (distance) C4'-P energy: -40.074 bonds (distance) P-C4' energy: -33.755 flat angles C4'-P-C4' energy: -42.556 flat angles P-C4'-P energy: -21.019 tors. eta vs tors. theta energy: -30.613 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: 7, replica: 8 ===================================== Write number: 24 Temperature: 1.200000 Total energy: -430.171005 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -430.171005 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -430.171005 (E_RNA) where: Base-Base interactions energy: -259.243 where: short stacking energy: -117.327 Base-Backbone interact. energy: -0.446 local terms energy: -170.482265 where: bonds (distance) C4'-P energy: -34.907 bonds (distance) P-C4' energy: -40.660 flat angles C4'-P-C4' energy: -36.891 flat angles P-C4'-P energy: -27.253 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: 8, replica: 10 ===================================== Write number: 24 Temperature: 1.250000 Total energy: -346.986018 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -346.986018 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -346.986018 (E_RNA) where: Base-Base interactions energy: -204.921 where: short stacking energy: -104.583 Base-Backbone interact. energy: -0.705 local terms energy: -141.360323 where: bonds (distance) C4'-P energy: -41.084 bonds (distance) P-C4' energy: -39.968 flat angles C4'-P-C4' energy: -30.670 flat angles P-C4'-P energy: -18.513 tors. eta vs tors. theta energy: -11.126 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: 24 Temperature: 1.300000 Total energy: -187.366481 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -187.366481 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -187.366481 (E_RNA) where: Base-Base interactions energy: -71.312 where: short stacking energy: -67.522 Base-Backbone interact. energy: 2.246 local terms energy: -118.301144 where: bonds (distance) C4'-P energy: -32.691 bonds (distance) P-C4' energy: -43.336 flat angles C4'-P-C4' energy: -31.677 flat angles P-C4'-P energy: -15.996 tors. eta vs tors. theta energy: 5.399 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 24 Temperature: 1.350000 Total energy: -263.392158 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -263.392158 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -263.392158 (E_RNA) where: Base-Base interactions energy: -147.183 where: short stacking energy: -62.934 Base-Backbone interact. energy: -0.701 local terms energy: -115.508426 where: bonds (distance) C4'-P energy: -31.291 bonds (distance) P-C4' energy: -35.008 flat angles C4'-P-C4' energy: -37.051 flat angles P-C4'-P energy: -16.143 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: 3 ===================================== Write number: 25 Temperature: 0.900000 Total energy: -676.132300 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -676.132300 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -676.132300 (E_RNA) where: Base-Base interactions energy: -455.122 where: short stacking energy: -208.400 Base-Backbone interact. energy: -1.111 local terms energy: -219.898485 where: bonds (distance) C4'-P energy: -45.946 bonds (distance) P-C4' energy: -41.932 flat angles C4'-P-C4' energy: -39.495 flat angles P-C4'-P energy: -27.185 tors. eta vs tors. theta energy: -65.340 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 25 Temperature: 0.950000 Total energy: -643.698420 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -643.698420 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -643.698420 (E_RNA) where: Base-Base interactions energy: -432.835 where: short stacking energy: -203.504 Base-Backbone interact. energy: -0.523 local terms energy: -210.340245 where: bonds (distance) C4'-P energy: -31.326 bonds (distance) P-C4' energy: -45.224 flat angles C4'-P-C4' energy: -42.337 flat angles P-C4'-P energy: -29.328 tors. eta vs tors. theta energy: -62.125 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: 7 ===================================== Write number: 25 Temperature: 1.000000 Total energy: -631.801658 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -631.801658 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -631.801658 (E_RNA) where: Base-Base interactions energy: -436.189 where: short stacking energy: -194.671 Base-Backbone interact. energy: -0.218 local terms energy: -195.394473 where: bonds (distance) C4'-P energy: -46.558 bonds (distance) P-C4' energy: -28.004 flat angles C4'-P-C4' energy: -36.193 flat angles P-C4'-P energy: -22.963 tors. eta vs tors. theta energy: -61.676 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 25 Temperature: 1.050000 Total energy: -566.910917 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.910917 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.910917 (E_RNA) where: Base-Base interactions energy: -385.629 where: short stacking energy: -150.047 Base-Backbone interact. energy: -1.508 local terms energy: -179.774263 where: bonds (distance) C4'-P energy: -39.599 bonds (distance) P-C4' energy: -35.023 flat angles C4'-P-C4' energy: -35.424 flat angles P-C4'-P energy: -24.015 tors. eta vs tors. theta energy: -45.712 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: 2 ===================================== Write number: 25 Temperature: 1.100000 Total energy: -455.870528 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -455.870528 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -455.870528 (E_RNA) where: Base-Base interactions energy: -281.501 where: short stacking energy: -134.060 Base-Backbone interact. energy: -0.392 local terms energy: -173.977449 where: bonds (distance) C4'-P energy: -42.445 bonds (distance) P-C4' energy: -39.341 flat angles C4'-P-C4' energy: -32.590 flat angles P-C4'-P energy: -31.595 tors. eta vs tors. theta energy: -28.006 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: 6, replica: 8 ===================================== Write number: 25 Temperature: 1.150000 Total energy: -432.106744 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -432.106744 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -432.106744 (E_RNA) where: Base-Base interactions energy: -260.719 where: short stacking energy: -123.467 Base-Backbone interact. energy: -0.434 local terms energy: -170.953144 where: bonds (distance) C4'-P energy: -36.524 bonds (distance) P-C4' energy: -35.789 flat angles C4'-P-C4' energy: -41.319 flat angles P-C4'-P energy: -29.781 tors. eta vs tors. theta energy: -27.541 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 25 Temperature: 1.200000 Total energy: -343.886395 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -343.886395 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -343.886395 (E_RNA) where: Base-Base interactions energy: -215.992 where: short stacking energy: -92.833 Base-Backbone interact. energy: -1.599 local terms energy: -126.295609 where: bonds (distance) C4'-P energy: -33.796 bonds (distance) P-C4' energy: -32.065 flat angles C4'-P-C4' energy: -29.666 flat angles P-C4'-P energy: -12.671 tors. eta vs tors. theta energy: -18.098 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: 8, replica: 10 ===================================== Write number: 25 Temperature: 1.250000 Total energy: -299.272147 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -299.272147 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -299.272147 (E_RNA) where: Base-Base interactions energy: -155.924 where: short stacking energy: -63.710 Base-Backbone interact. energy: -0.671 local terms energy: -142.676918 where: bonds (distance) C4'-P energy: -42.334 bonds (distance) P-C4' energy: -41.633 flat angles C4'-P-C4' energy: -30.530 flat angles P-C4'-P energy: -22.472 tors. eta vs tors. theta energy: -5.708 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: 5 ===================================== Write number: 25 Temperature: 1.300000 Total energy: -187.346050 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -187.346050 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -187.346050 (E_RNA) where: Base-Base interactions energy: -62.198 where: short stacking energy: -51.636 Base-Backbone interact. energy: -0.868 local terms energy: -124.280508 where: bonds (distance) C4'-P energy: -39.700 bonds (distance) P-C4' energy: -40.123 flat angles C4'-P-C4' energy: -25.151 flat angles P-C4'-P energy: -19.508 tors. eta vs tors. theta energy: 0.202 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: 9 ===================================== Write number: 25 Temperature: 1.350000 Total energy: -269.349564 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -269.349564 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -269.349564 (E_RNA) where: Base-Base interactions energy: -154.561 where: short stacking energy: -72.056 Base-Backbone interact. energy: -0.958 local terms energy: -113.830780 where: bonds (distance) C4'-P energy: -32.117 bonds (distance) P-C4' energy: -31.152 flat angles C4'-P-C4' energy: -32.315 flat angles P-C4'-P energy: -15.786 tors. eta vs tors. theta energy: -2.460 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: 3 ===================================== Write number: 26 Temperature: 0.900000 Total energy: -659.684410 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -659.684410 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -659.684410 (E_RNA) where: Base-Base interactions energy: -443.632 where: short stacking energy: -195.702 Base-Backbone interact. energy: -1.316 local terms energy: -214.735607 where: bonds (distance) C4'-P energy: -39.531 bonds (distance) P-C4' energy: -44.471 flat angles C4'-P-C4' energy: -42.101 flat angles P-C4'-P energy: -30.942 tors. eta vs tors. theta energy: -57.690 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 26 Temperature: 0.950000 Total energy: -629.768903 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -629.768903 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -629.768903 (E_RNA) where: Base-Base interactions energy: -416.980 where: short stacking energy: -201.141 Base-Backbone interact. energy: -0.009 local terms energy: -212.780636 where: bonds (distance) C4'-P energy: -41.301 bonds (distance) P-C4' energy: -42.988 flat angles C4'-P-C4' energy: -39.176 flat angles P-C4'-P energy: -35.102 tors. eta vs tors. theta energy: -54.214 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 26 Temperature: 1.000000 Total energy: -626.373897 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -626.373897 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -626.373897 (E_RNA) where: Base-Base interactions energy: -433.403 where: short stacking energy: -186.442 Base-Backbone interact. energy: -0.084 local terms energy: -192.886282 where: bonds (distance) C4'-P energy: -33.579 bonds (distance) P-C4' energy: -34.019 flat angles C4'-P-C4' energy: -39.922 flat angles P-C4'-P energy: -33.898 tors. eta vs tors. theta energy: -51.468 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: 1 ===================================== Write number: 26 Temperature: 1.050000 Total energy: -568.783556 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.783556 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.783556 (E_RNA) where: Base-Base interactions energy: -368.109 where: short stacking energy: -163.793 Base-Backbone interact. energy: -2.758 local terms energy: -197.916284 where: bonds (distance) C4'-P energy: -40.847 bonds (distance) P-C4' energy: -39.112 flat angles C4'-P-C4' energy: -49.414 flat angles P-C4'-P energy: -25.183 tors. eta vs tors. theta energy: -43.359 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: 5, replica: 8 ===================================== Write number: 26 Temperature: 1.100000 Total energy: -476.608515 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -476.608515 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -476.608515 (E_RNA) where: Base-Base interactions energy: -305.683 where: short stacking energy: -136.845 Base-Backbone interact. energy: 1.901 local terms energy: -172.826996 where: bonds (distance) C4'-P energy: -37.652 bonds (distance) P-C4' energy: -33.325 flat angles C4'-P-C4' energy: -43.074 flat angles P-C4'-P energy: -29.616 tors. eta vs tors. theta energy: -29.160 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 26 Temperature: 1.150000 Total energy: -422.383293 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -422.383293 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -422.383293 (E_RNA) where: Base-Base interactions energy: -262.645 where: short stacking energy: -147.990 Base-Backbone interact. energy: -0.786 local terms energy: -158.951818 where: bonds (distance) C4'-P energy: -34.107 bonds (distance) P-C4' energy: -37.340 flat angles C4'-P-C4' energy: -35.350 flat angles P-C4'-P energy: -15.474 tors. eta vs tors. theta energy: -36.680 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 26 Temperature: 1.200000 Total energy: -344.600414 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -344.600414 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -344.600414 (E_RNA) where: Base-Base interactions energy: -211.981 where: short stacking energy: -90.791 Base-Backbone interact. energy: -0.090 local terms energy: -132.529305 where: bonds (distance) C4'-P energy: -32.584 bonds (distance) P-C4' energy: -29.039 flat angles C4'-P-C4' energy: -29.432 flat angles P-C4'-P energy: -26.725 tors. eta vs tors. theta energy: -14.750 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: 8, replica: 10 ===================================== Write number: 26 Temperature: 1.250000 Total energy: -281.906439 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -281.906439 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -281.906439 (E_RNA) where: Base-Base interactions energy: -132.293 where: short stacking energy: -79.260 Base-Backbone interact. energy: -0.310 local terms energy: -149.303529 where: bonds (distance) C4'-P energy: -35.622 bonds (distance) P-C4' energy: -38.771 flat angles C4'-P-C4' energy: -33.939 flat angles P-C4'-P energy: -26.542 tors. eta vs tors. theta energy: -14.430 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: 9, replica: 9 ===================================== Write number: 26 Temperature: 1.300000 Total energy: -305.514759 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -305.514759 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -305.514759 (E_RNA) where: Base-Base interactions energy: -177.769 where: short stacking energy: -81.659 Base-Backbone interact. energy: -0.489 local terms energy: -127.257473 where: bonds (distance) C4'-P energy: -30.736 bonds (distance) P-C4' energy: -35.296 flat angles C4'-P-C4' energy: -39.493 flat angles P-C4'-P energy: -19.789 tors. eta vs tors. theta energy: -1.943 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 26 Temperature: 1.350000 Total energy: -180.563070 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -180.563070 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -180.563070 (E_RNA) where: Base-Base interactions energy: -78.790 where: short stacking energy: -62.340 Base-Backbone interact. energy: -0.157 local terms energy: -101.615967 where: bonds (distance) C4'-P energy: -32.240 bonds (distance) P-C4' energy: -18.831 flat angles C4'-P-C4' energy: -26.962 flat angles P-C4'-P energy: -20.466 tors. eta vs tors. theta energy: -3.117 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: 3 ===================================== Write number: 27 Temperature: 0.900000 Total energy: -675.308422 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -675.308422 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -675.308422 (E_RNA) where: Base-Base interactions energy: -456.109 where: short stacking energy: -194.535 Base-Backbone interact. energy: -1.555 local terms energy: -217.644110 where: bonds (distance) C4'-P energy: -42.476 bonds (distance) P-C4' energy: -42.830 flat angles C4'-P-C4' energy: -47.296 flat angles P-C4'-P energy: -27.464 tors. eta vs tors. theta energy: -57.578 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: 2, replica: 7 ===================================== Write number: 27 Temperature: 0.950000 Total energy: -650.136011 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -650.136011 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -650.136011 (E_RNA) where: Base-Base interactions energy: -435.678 where: short stacking energy: -196.975 Base-Backbone interact. energy: -0.508 local terms energy: -213.949801 where: bonds (distance) C4'-P energy: -42.471 bonds (distance) P-C4' energy: -38.618 flat angles C4'-P-C4' energy: -42.305 flat angles P-C4'-P energy: -31.621 tors. eta vs tors. theta energy: -58.936 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 27 Temperature: 1.000000 Total energy: -623.813212 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -623.813212 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -623.813212 (E_RNA) where: Base-Base interactions energy: -415.453 where: short stacking energy: -179.412 Base-Backbone interact. energy: -0.261 local terms energy: -208.099908 where: bonds (distance) C4'-P energy: -42.986 bonds (distance) P-C4' energy: -41.507 flat angles C4'-P-C4' energy: -42.633 flat angles P-C4'-P energy: -26.248 tors. eta vs tors. theta energy: -54.725 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 27 Temperature: 1.050000 Total energy: -563.929033 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.929033 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.929033 (E_RNA) where: Base-Base interactions energy: -369.659 where: short stacking energy: -165.152 Base-Backbone interact. energy: -1.699 local terms energy: -192.571633 where: bonds (distance) C4'-P energy: -39.289 bonds (distance) P-C4' energy: -43.969 flat angles C4'-P-C4' energy: -46.729 flat angles P-C4'-P energy: -23.788 tors. eta vs tors. theta energy: -38.797 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 27 Temperature: 1.100000 Total energy: -486.225827 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -486.225827 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -486.225827 (E_RNA) where: Base-Base interactions energy: -313.090 where: short stacking energy: -150.144 Base-Backbone interact. energy: -0.582 local terms energy: -172.553678 where: bonds (distance) C4'-P energy: -34.744 bonds (distance) P-C4' energy: -43.554 flat angles C4'-P-C4' energy: -40.738 flat angles P-C4'-P energy: -13.861 tors. eta vs tors. theta energy: -39.657 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: 27 Temperature: 1.150000 Total energy: -435.710901 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -435.710901 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -435.710901 (E_RNA) where: Base-Base interactions energy: -260.963 where: short stacking energy: -133.918 Base-Backbone interact. energy: -0.354 local terms energy: -174.394732 where: bonds (distance) C4'-P energy: -37.268 bonds (distance) P-C4' energy: -37.347 flat angles C4'-P-C4' energy: -37.784 flat angles P-C4'-P energy: -27.348 tors. eta vs tors. theta energy: -34.648 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 27 Temperature: 1.200000 Total energy: -338.310937 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -338.310937 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -338.310937 (E_RNA) where: Base-Base interactions energy: -203.712 where: short stacking energy: -93.883 Base-Backbone interact. energy: -1.825 local terms energy: -132.773440 where: bonds (distance) C4'-P energy: -31.404 bonds (distance) P-C4' energy: -36.768 flat angles C4'-P-C4' energy: -27.100 flat angles P-C4'-P energy: -25.646 tors. eta vs tors. theta energy: -11.855 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 27 Temperature: 1.250000 Total energy: -366.935501 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -366.935501 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -366.935501 (E_RNA) where: Base-Base interactions energy: -220.775 where: short stacking energy: -120.739 Base-Backbone interact. energy: -0.397 local terms energy: -145.764163 where: bonds (distance) C4'-P energy: -36.978 bonds (distance) P-C4' energy: -38.190 flat angles C4'-P-C4' energy: -29.538 flat angles P-C4'-P energy: -16.720 tors. eta vs tors. theta energy: -24.337 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 27 Temperature: 1.300000 Total energy: -278.606962 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -278.606962 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -278.606962 (E_RNA) where: Base-Base interactions energy: -151.976 where: short stacking energy: -95.110 Base-Backbone interact. energy: 3.048 local terms energy: -129.678839 where: bonds (distance) C4'-P energy: -37.146 bonds (distance) P-C4' energy: -34.631 flat angles C4'-P-C4' energy: -29.949 flat angles P-C4'-P energy: -12.333 tors. eta vs tors. theta energy: -15.620 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 27 Temperature: 1.350000 Total energy: -178.818582 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -178.818582 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -178.818582 (E_RNA) where: Base-Base interactions energy: -75.340 where: short stacking energy: -67.765 Base-Backbone interact. energy: 0.602 local terms energy: -104.080789 where: bonds (distance) C4'-P energy: -29.914 bonds (distance) P-C4' energy: -34.463 flat angles C4'-P-C4' energy: -22.470 flat angles P-C4'-P energy: -14.484 tors. eta vs tors. theta energy: -2.749 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 28 Temperature: 0.900000 Total energy: -664.277489 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -664.277489 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -664.277489 (E_RNA) where: Base-Base interactions energy: -444.185 where: short stacking energy: -195.266 Base-Backbone interact. energy: -0.476 local terms energy: -219.616542 where: bonds (distance) C4'-P energy: -38.435 bonds (distance) P-C4' energy: -42.755 flat angles C4'-P-C4' energy: -46.370 flat angles P-C4'-P energy: -30.558 tors. eta vs tors. theta energy: -61.498 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: 2, replica: 3 ===================================== Write number: 28 Temperature: 0.950000 Total energy: -651.077058 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -651.077058 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -651.077058 (E_RNA) where: Base-Base interactions energy: -440.928 where: short stacking energy: -191.962 Base-Backbone interact. energy: 1.174 local terms energy: -211.323138 where: bonds (distance) C4'-P energy: -40.599 bonds (distance) P-C4' energy: -43.874 flat angles C4'-P-C4' energy: -36.402 flat angles P-C4'-P energy: -30.235 tors. eta vs tors. theta energy: -60.214 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 28 Temperature: 1.000000 Total energy: -625.170925 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -625.170925 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -625.170925 (E_RNA) where: Base-Base interactions energy: -413.683 where: short stacking energy: -194.218 Base-Backbone interact. energy: -1.238 local terms energy: -210.249858 where: bonds (distance) C4'-P energy: -33.231 bonds (distance) P-C4' energy: -40.593 flat angles C4'-P-C4' energy: -47.416 flat angles P-C4'-P energy: -29.925 tors. eta vs tors. theta energy: -59.085 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: 4, replica: 1 ===================================== Write number: 28 Temperature: 1.050000 Total energy: -553.935449 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.935449 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.935449 (E_RNA) where: Base-Base interactions energy: -365.184 where: short stacking energy: -160.942 Base-Backbone interact. energy: -0.843 local terms energy: -187.908470 where: bonds (distance) C4'-P energy: -33.557 bonds (distance) P-C4' energy: -40.065 flat angles C4'-P-C4' energy: -38.725 flat angles P-C4'-P energy: -32.063 tors. eta vs tors. theta energy: -43.499 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: 8 ===================================== Write number: 28 Temperature: 1.100000 Total energy: -482.627334 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -482.627334 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -482.627334 (E_RNA) where: Base-Base interactions energy: -302.768 where: short stacking energy: -164.248 Base-Backbone interact. energy: 0.004 local terms energy: -179.862869 where: bonds (distance) C4'-P energy: -36.801 bonds (distance) P-C4' energy: -33.448 flat angles C4'-P-C4' energy: -40.213 flat angles P-C4'-P energy: -26.109 tors. eta vs tors. theta energy: -43.292 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 28 Temperature: 1.150000 Total energy: -440.559787 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -440.559787 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -440.559787 (E_RNA) where: Base-Base interactions energy: -266.084 where: short stacking energy: -130.096 Base-Backbone interact. energy: -0.295 local terms energy: -174.181188 where: bonds (distance) C4'-P energy: -38.249 bonds (distance) P-C4' energy: -27.215 flat angles C4'-P-C4' energy: -41.792 flat angles P-C4'-P energy: -27.243 tors. eta vs tors. theta energy: -39.683 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 28 Temperature: 1.200000 Total energy: -341.578548 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -341.578548 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -341.578548 (E_RNA) where: Base-Base interactions energy: -196.467 where: short stacking energy: -100.926 Base-Backbone interact. energy: -0.289 local terms energy: -144.822513 where: bonds (distance) C4'-P energy: -33.941 bonds (distance) P-C4' energy: -43.943 flat angles C4'-P-C4' energy: -28.580 flat angles P-C4'-P energy: -19.699 tors. eta vs tors. theta energy: -18.659 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: 4 ===================================== Write number: 28 Temperature: 1.250000 Total energy: -308.428420 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -308.428420 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -308.428420 (E_RNA) where: Base-Base interactions energy: -174.689 where: short stacking energy: -79.676 Base-Backbone interact. energy: -0.376 local terms energy: -133.363305 where: bonds (distance) C4'-P energy: -35.100 bonds (distance) P-C4' energy: -40.086 flat angles C4'-P-C4' energy: -31.591 flat angles P-C4'-P energy: -18.633 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: 9, replica: 10 ===================================== Write number: 28 Temperature: 1.300000 Total energy: -259.673820 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -259.673820 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -259.673820 (E_RNA) where: Base-Base interactions energy: -127.957 where: short stacking energy: -64.946 Base-Backbone interact. energy: -0.699 local terms energy: -131.017843 where: bonds (distance) C4'-P energy: -42.759 bonds (distance) P-C4' energy: -42.612 flat angles C4'-P-C4' energy: -33.717 flat angles P-C4'-P energy: -8.639 tors. eta vs tors. theta energy: -3.291 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 28 Temperature: 1.350000 Total energy: -194.631300 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -194.631300 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -194.631300 (E_RNA) where: Base-Base interactions energy: -75.084 where: short stacking energy: -64.685 Base-Backbone interact. energy: 0.643 local terms energy: -120.189851 where: bonds (distance) C4'-P energy: -25.597 bonds (distance) P-C4' energy: -37.353 flat angles C4'-P-C4' energy: -36.934 flat angles P-C4'-P energy: -11.566 tors. eta vs tors. theta energy: -8.740 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 29 Temperature: 0.900000 Total energy: -676.420307 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -676.420307 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -676.420307 (E_RNA) where: Base-Base interactions energy: -455.729 where: short stacking energy: -210.894 Base-Backbone interact. energy: -0.499 local terms energy: -220.192520 where: bonds (distance) C4'-P energy: -38.951 bonds (distance) P-C4' energy: -45.565 flat angles C4'-P-C4' energy: -46.739 flat angles P-C4'-P energy: -23.146 tors. eta vs tors. theta energy: -65.790 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 29 Temperature: 0.950000 Total energy: -671.980586 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -671.980586 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -671.980586 (E_RNA) where: Base-Base interactions energy: -443.194 where: short stacking energy: -199.652 Base-Backbone interact. energy: -0.876 local terms energy: -227.909861 where: bonds (distance) C4'-P energy: -46.552 bonds (distance) P-C4' energy: -44.257 flat angles C4'-P-C4' energy: -50.213 flat angles P-C4'-P energy: -27.292 tors. eta vs tors. theta energy: -59.596 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 29 Temperature: 1.000000 Total energy: -601.647820 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.647820 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.647820 (E_RNA) where: Base-Base interactions energy: -392.290 where: short stacking energy: -195.541 Base-Backbone interact. energy: -1.573 local terms energy: -207.784491 where: bonds (distance) C4'-P energy: -38.493 bonds (distance) P-C4' energy: -39.885 flat angles C4'-P-C4' energy: -42.865 flat angles P-C4'-P energy: -29.827 tors. eta vs tors. theta energy: -56.714 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 29 Temperature: 1.050000 Total energy: -586.908769 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.908769 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.908769 (E_RNA) where: Base-Base interactions energy: -393.703 where: short stacking energy: -164.183 Base-Backbone interact. energy: -3.675 local terms energy: -189.530588 where: bonds (distance) C4'-P energy: -32.354 bonds (distance) P-C4' energy: -36.970 flat angles C4'-P-C4' energy: -43.328 flat angles P-C4'-P energy: -31.512 tors. eta vs tors. theta energy: -45.367 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: 8 ===================================== Write number: 29 Temperature: 1.100000 Total energy: -513.427652 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.427652 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.427652 (E_RNA) where: Base-Base interactions energy: -324.263 where: short stacking energy: -173.141 Base-Backbone interact. energy: 3.183 local terms energy: -192.348531 where: bonds (distance) C4'-P energy: -34.656 bonds (distance) P-C4' energy: -38.923 flat angles C4'-P-C4' energy: -45.061 flat angles P-C4'-P energy: -23.676 tors. eta vs tors. theta energy: -50.032 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 29 Temperature: 1.150000 Total energy: -486.081656 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -486.081656 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -486.081656 (E_RNA) where: Base-Base interactions energy: -316.230 where: short stacking energy: -143.530 Base-Backbone interact. energy: -1.193 local terms energy: -168.658600 where: bonds (distance) C4'-P energy: -34.643 bonds (distance) P-C4' energy: -30.096 flat angles C4'-P-C4' energy: -38.029 flat angles P-C4'-P energy: -28.059 tors. eta vs tors. theta energy: -37.832 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: 9 ===================================== Write number: 29 Temperature: 1.200000 Total energy: -347.887122 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -347.887122 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -347.887122 (E_RNA) where: Base-Base interactions energy: -190.080 where: short stacking energy: -103.338 Base-Backbone interact. energy: -0.702 local terms energy: -157.104375 where: bonds (distance) C4'-P energy: -36.371 bonds (distance) P-C4' energy: -44.117 flat angles C4'-P-C4' energy: -37.255 flat angles P-C4'-P energy: -26.997 tors. eta vs tors. theta energy: -12.363 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: 4 ===================================== Write number: 29 Temperature: 1.250000 Total energy: -322.330125 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -322.330125 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -322.330125 (E_RNA) where: Base-Base interactions energy: -188.729 where: short stacking energy: -92.301 Base-Backbone interact. energy: 0.196 local terms energy: -133.796849 where: bonds (distance) C4'-P energy: -35.312 bonds (distance) P-C4' energy: -34.636 flat angles C4'-P-C4' energy: -30.816 flat angles P-C4'-P energy: -20.679 tors. eta vs tors. theta energy: -12.354 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: 10 ===================================== Write number: 29 Temperature: 1.300000 Total energy: -238.967967 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -238.967967 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -238.967967 (E_RNA) where: Base-Base interactions energy: -105.083 where: short stacking energy: -75.557 Base-Backbone interact. energy: -1.354 local terms energy: -132.531033 where: bonds (distance) C4'-P energy: -28.325 bonds (distance) P-C4' energy: -31.534 flat angles C4'-P-C4' energy: -31.939 flat angles P-C4'-P energy: -25.987 tors. eta vs tors. theta energy: -14.745 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 29 Temperature: 1.350000 Total energy: -198.204591 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -198.204591 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -198.204591 (E_RNA) where: Base-Base interactions energy: -82.979 where: short stacking energy: -43.705 Base-Backbone interact. energy: 0.538 local terms energy: -115.763674 where: bonds (distance) C4'-P energy: -35.235 bonds (distance) P-C4' energy: -38.060 flat angles C4'-P-C4' energy: -30.821 flat angles P-C4'-P energy: -17.634 tors. eta vs tors. theta energy: 5.987 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 30 Temperature: 0.900000 Total energy: -666.569504 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -666.569504 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -666.569504 (E_RNA) where: Base-Base interactions energy: -446.101 where: short stacking energy: -205.803 Base-Backbone interact. energy: -0.448 local terms energy: -220.020891 where: bonds (distance) C4'-P energy: -35.202 bonds (distance) P-C4' energy: -46.214 flat angles C4'-P-C4' energy: -42.829 flat angles P-C4'-P energy: -30.780 tors. eta vs tors. theta energy: -64.996 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: 2, replica: 3 ===================================== Write number: 30 Temperature: 0.950000 Total energy: -660.991671 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -660.991671 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -660.991671 (E_RNA) where: Base-Base interactions energy: -443.380 where: short stacking energy: -195.751 Base-Backbone interact. energy: -0.396 local terms energy: -217.216270 where: bonds (distance) C4'-P energy: -44.275 bonds (distance) P-C4' energy: -32.330 flat angles C4'-P-C4' energy: -45.576 flat angles P-C4'-P energy: -34.626 tors. eta vs tors. theta energy: -60.409 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: 6 ===================================== Write number: 30 Temperature: 1.000000 Total energy: -612.787098 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -612.787098 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.787098 (E_RNA) where: Base-Base interactions energy: -388.886 where: short stacking energy: -175.028 Base-Backbone interact. energy: -3.459 local terms energy: -220.442342 where: bonds (distance) C4'-P energy: -43.293 bonds (distance) P-C4' energy: -45.455 flat angles C4'-P-C4' energy: -45.318 flat angles P-C4'-P energy: -32.163 tors. eta vs tors. theta energy: -54.213 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 30 Temperature: 1.050000 Total energy: -556.686624 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.686624 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.686624 (E_RNA) where: Base-Base interactions energy: -369.274 where: short stacking energy: -164.472 Base-Backbone interact. energy: -1.110 local terms energy: -186.302142 where: bonds (distance) C4'-P energy: -29.373 bonds (distance) P-C4' energy: -43.471 flat angles C4'-P-C4' energy: -42.050 flat angles P-C4'-P energy: -28.033 tors. eta vs tors. theta energy: -43.376 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: 8 ===================================== Write number: 30 Temperature: 1.100000 Total energy: -530.137930 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.137930 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.137930 (E_RNA) where: Base-Base interactions energy: -328.208 where: short stacking energy: -164.570 Base-Backbone interact. energy: -0.175 local terms energy: -201.754421 where: bonds (distance) C4'-P energy: -37.293 bonds (distance) P-C4' energy: -46.208 flat angles C4'-P-C4' energy: -41.436 flat angles P-C4'-P energy: -26.765 tors. eta vs tors. theta energy: -50.052 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: 2 ===================================== Write number: 30 Temperature: 1.150000 Total energy: -507.523661 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -507.523661 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.523661 (E_RNA) where: Base-Base interactions energy: -330.907 where: short stacking energy: -151.890 Base-Backbone interact. energy: -0.215 local terms energy: -176.402336 where: bonds (distance) C4'-P energy: -33.532 bonds (distance) P-C4' energy: -34.235 flat angles C4'-P-C4' energy: -37.432 flat angles P-C4'-P energy: -25.209 tors. eta vs tors. theta energy: -45.994 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 30 Temperature: 1.200000 Total energy: -323.685670 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -323.685670 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -323.685670 (E_RNA) where: Base-Base interactions energy: -154.191 where: short stacking energy: -113.764 Base-Backbone interact. energy: 0.339 local terms energy: -169.833669 where: bonds (distance) C4'-P energy: -43.529 bonds (distance) P-C4' energy: -35.310 flat angles C4'-P-C4' energy: -36.251 flat angles P-C4'-P energy: -29.469 tors. eta vs tors. theta energy: -25.274 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 30 Temperature: 1.250000 Total energy: -323.769659 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -323.769659 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -323.769659 (E_RNA) where: Base-Base interactions energy: -184.658 where: short stacking energy: -86.861 Base-Backbone interact. energy: 1.866 local terms energy: -140.977870 where: bonds (distance) C4'-P energy: -34.207 bonds (distance) P-C4' energy: -39.265 flat angles C4'-P-C4' energy: -36.123 flat angles P-C4'-P energy: -17.375 tors. eta vs tors. theta energy: -14.008 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: 9, replica: 5 ===================================== Write number: 30 Temperature: 1.300000 Total energy: -238.127803 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -238.127803 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -238.127803 (E_RNA) where: Base-Base interactions energy: -121.286 where: short stacking energy: -67.408 Base-Backbone interact. energy: -0.653 local terms energy: -116.188757 where: bonds (distance) C4'-P energy: -32.365 bonds (distance) P-C4' energy: -39.882 flat angles C4'-P-C4' energy: -22.971 flat angles P-C4'-P energy: -13.826 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: 10 ===================================== Write number: 30 Temperature: 1.350000 Total energy: -195.604538 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -195.604538 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -195.604538 (E_RNA) where: Base-Base interactions energy: -75.314 where: short stacking energy: -60.317 Base-Backbone interact. energy: 2.865 local terms energy: -123.154811 where: bonds (distance) C4'-P energy: -34.428 bonds (distance) P-C4' energy: -31.548 flat angles C4'-P-C4' energy: -31.194 flat angles P-C4'-P energy: -27.097 tors. eta vs tors. theta energy: 1.112 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 31 Temperature: 0.900000 Total energy: -682.574278 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -682.574278 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -682.574278 (E_RNA) where: Base-Base interactions energy: -459.479 where: short stacking energy: -215.674 Base-Backbone interact. energy: -0.563 local terms energy: -222.533097 where: bonds (distance) C4'-P energy: -43.117 bonds (distance) P-C4' energy: -40.414 flat angles C4'-P-C4' energy: -46.673 flat angles P-C4'-P energy: -25.784 tors. eta vs tors. theta energy: -66.546 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 31 Temperature: 0.950000 Total energy: -659.024584 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -659.024584 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -659.024584 (E_RNA) where: Base-Base interactions energy: -445.780 where: short stacking energy: -206.566 Base-Backbone interact. energy: -0.182 local terms energy: -213.063369 where: bonds (distance) C4'-P energy: -39.274 bonds (distance) P-C4' energy: -42.583 flat angles C4'-P-C4' energy: -42.482 flat angles P-C4'-P energy: -27.764 tors. eta vs tors. theta energy: -60.961 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: 3, replica: 6 ===================================== Write number: 31 Temperature: 1.000000 Total energy: -601.212646 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.212646 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.212646 (E_RNA) where: Base-Base interactions energy: -410.282 where: short stacking energy: -173.306 Base-Backbone interact. energy: -1.112 local terms energy: -189.818677 where: bonds (distance) C4'-P energy: -29.107 bonds (distance) P-C4' energy: -39.648 flat angles C4'-P-C4' energy: -44.924 flat angles P-C4'-P energy: -25.169 tors. eta vs tors. theta energy: -50.970 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: 4, replica: 1 ===================================== Write number: 31 Temperature: 1.050000 Total energy: -557.407411 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.407411 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.407411 (E_RNA) where: Base-Base interactions energy: -383.173 where: short stacking energy: -147.677 Base-Backbone interact. energy: -0.738 local terms energy: -173.496725 where: bonds (distance) C4'-P energy: -42.796 bonds (distance) P-C4' energy: -41.438 flat angles C4'-P-C4' energy: -35.389 flat angles P-C4'-P energy: -20.673 tors. eta vs tors. theta energy: -33.201 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 31 Temperature: 1.100000 Total energy: -524.383175 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.383175 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.383175 (E_RNA) where: Base-Base interactions energy: -339.490 where: short stacking energy: -167.502 Base-Backbone interact. energy: -0.448 local terms energy: -184.444937 where: bonds (distance) C4'-P energy: -43.847 bonds (distance) P-C4' energy: -33.899 flat angles C4'-P-C4' energy: -34.191 flat angles P-C4'-P energy: -22.318 tors. eta vs tors. theta energy: -50.189 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: 31 Temperature: 1.150000 Total energy: -515.112120 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.112120 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.112120 (E_RNA) where: Base-Base interactions energy: -349.881 where: short stacking energy: -145.239 Base-Backbone interact. energy: -1.317 local terms energy: -163.915048 where: bonds (distance) C4'-P energy: -39.485 bonds (distance) P-C4' energy: -31.018 flat angles C4'-P-C4' energy: -29.952 flat angles P-C4'-P energy: -23.541 tors. eta vs tors. theta energy: -39.919 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 31 Temperature: 1.200000 Total energy: -301.395478 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -301.395478 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -301.395478 (E_RNA) where: Base-Base interactions energy: -161.819 where: short stacking energy: -90.266 Base-Backbone interact. energy: -0.233 local terms energy: -139.343622 where: bonds (distance) C4'-P energy: -33.841 bonds (distance) P-C4' energy: -41.929 flat angles C4'-P-C4' energy: -34.105 flat angles P-C4'-P energy: -23.002 tors. eta vs tors. theta energy: -6.466 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: 9 ===================================== Write number: 31 Temperature: 1.250000 Total energy: -322.179914 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -322.179914 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -322.179914 (E_RNA) where: Base-Base interactions energy: -174.649 where: short stacking energy: -91.369 Base-Backbone interact. energy: -0.241 local terms energy: -147.290075 where: bonds (distance) C4'-P energy: -35.077 bonds (distance) P-C4' energy: -41.984 flat angles C4'-P-C4' energy: -34.169 flat angles P-C4'-P energy: -22.265 tors. eta vs tors. theta energy: -13.795 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: 5 ===================================== Write number: 31 Temperature: 1.300000 Total energy: -213.801582 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -213.801582 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -213.801582 (E_RNA) where: Base-Base interactions energy: -82.599 where: short stacking energy: -77.046 Base-Backbone interact. energy: -0.864 local terms energy: -130.338088 where: bonds (distance) C4'-P energy: -32.216 bonds (distance) P-C4' energy: -41.060 flat angles C4'-P-C4' energy: -36.068 flat angles P-C4'-P energy: -15.809 tors. eta vs tors. theta energy: -5.185 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: 10, replica: 10 ===================================== Write number: 31 Temperature: 1.350000 Total energy: -182.599503 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -182.599503 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -182.599503 (E_RNA) where: Base-Base interactions energy: -73.250 where: short stacking energy: -48.198 Base-Backbone interact. energy: 5.395 local terms energy: -114.743834 where: bonds (distance) C4'-P energy: -28.954 bonds (distance) P-C4' energy: -32.060 flat angles C4'-P-C4' energy: -34.485 flat angles P-C4'-P energy: -24.203 tors. eta vs tors. theta energy: 4.959 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: 7 ===================================== Write number: 32 Temperature: 0.900000 Total energy: -677.741540 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -677.741540 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -677.741540 (E_RNA) where: Base-Base interactions energy: -447.183 where: short stacking energy: -197.264 Base-Backbone interact. energy: -1.458 local terms energy: -229.100688 where: bonds (distance) C4'-P energy: -45.313 bonds (distance) P-C4' energy: -43.115 flat angles C4'-P-C4' energy: -41.575 flat angles P-C4'-P energy: -34.215 tors. eta vs tors. theta energy: -64.882 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 32 Temperature: 0.950000 Total energy: -656.941341 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -656.941341 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -656.941341 (E_RNA) where: Base-Base interactions energy: -450.528 where: short stacking energy: -192.115 Base-Backbone interact. energy: -0.883 local terms energy: -205.530590 where: bonds (distance) C4'-P energy: -31.959 bonds (distance) P-C4' energy: -40.384 flat angles C4'-P-C4' energy: -46.393 flat angles P-C4'-P energy: -30.670 tors. eta vs tors. theta energy: -56.125 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: 32 Temperature: 1.000000 Total energy: -607.384700 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.384700 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.384700 (E_RNA) where: Base-Base interactions energy: -409.927 where: short stacking energy: -173.488 Base-Backbone interact. energy: -0.493 local terms energy: -196.965437 where: bonds (distance) C4'-P energy: -35.553 bonds (distance) P-C4' energy: -43.767 flat angles C4'-P-C4' energy: -39.089 flat angles P-C4'-P energy: -26.168 tors. eta vs tors. theta energy: -52.388 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 32 Temperature: 1.050000 Total energy: -578.561898 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.561898 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.561898 (E_RNA) where: Base-Base interactions energy: -375.154 where: short stacking energy: -160.795 Base-Backbone interact. energy: -1.995 local terms energy: -201.413340 where: bonds (distance) C4'-P energy: -42.639 bonds (distance) P-C4' energy: -36.464 flat angles C4'-P-C4' energy: -41.605 flat angles P-C4'-P energy: -30.498 tors. eta vs tors. theta energy: -50.207 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 32 Temperature: 1.100000 Total energy: -528.750686 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.750686 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.750686 (E_RNA) where: Base-Base interactions energy: -355.091 where: short stacking energy: -161.828 Base-Backbone interact. energy: -0.569 local terms energy: -173.090592 where: bonds (distance) C4'-P energy: -37.777 bonds (distance) P-C4' energy: -27.385 flat angles C4'-P-C4' energy: -41.977 flat angles P-C4'-P energy: -24.523 tors. eta vs tors. theta energy: -41.430 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: 8 ===================================== Write number: 32 Temperature: 1.150000 Total energy: -505.250209 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -505.250209 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.250209 (E_RNA) where: Base-Base interactions energy: -319.045 where: short stacking energy: -151.482 Base-Backbone interact. energy: -0.328 local terms energy: -185.877737 where: bonds (distance) C4'-P energy: -44.906 bonds (distance) P-C4' energy: -32.175 flat angles C4'-P-C4' energy: -35.471 flat angles P-C4'-P energy: -31.105 tors. eta vs tors. theta energy: -42.221 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 32 Temperature: 1.200000 Total energy: -365.285651 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -365.285651 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -365.285651 (E_RNA) where: Base-Base interactions energy: -216.824 where: short stacking energy: -103.858 Base-Backbone interact. energy: 2.460 local terms energy: -150.922473 where: bonds (distance) C4'-P energy: -37.419 bonds (distance) P-C4' energy: -43.423 flat angles C4'-P-C4' energy: -36.152 flat angles P-C4'-P energy: -18.634 tors. eta vs tors. theta energy: -15.294 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: 4 ===================================== Write number: 32 Temperature: 1.250000 Total energy: -314.178873 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -314.178873 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -314.178873 (E_RNA) where: Base-Base interactions energy: -171.268 where: short stacking energy: -95.796 Base-Backbone interact. energy: 0.081 local terms energy: -142.991938 where: bonds (distance) C4'-P energy: -31.465 bonds (distance) P-C4' energy: -42.346 flat angles C4'-P-C4' energy: -36.726 flat angles P-C4'-P energy: -17.309 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: 9, replica: 10 ===================================== Write number: 32 Temperature: 1.300000 Total energy: -180.052259 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -180.052259 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -180.052259 (E_RNA) where: Base-Base interactions energy: -72.116 where: short stacking energy: -56.275 Base-Backbone interact. energy: -0.112 local terms energy: -107.823658 where: bonds (distance) C4'-P energy: -26.361 bonds (distance) P-C4' energy: -29.859 flat angles C4'-P-C4' energy: -36.681 flat angles P-C4'-P energy: -18.384 tors. eta vs tors. theta energy: 3.461 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 32 Temperature: 1.350000 Total energy: -190.415389 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -190.415389 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -190.415389 (E_RNA) where: Base-Base interactions energy: -64.637 where: short stacking energy: -61.276 Base-Backbone interact. energy: -0.166 local terms energy: -125.612418 where: bonds (distance) C4'-P energy: -34.656 bonds (distance) P-C4' energy: -28.632 flat angles C4'-P-C4' energy: -32.682 flat angles P-C4'-P energy: -23.279 tors. eta vs tors. theta energy: -6.364 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 33 Temperature: 0.900000 Total energy: -677.623156 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -677.623156 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -677.623156 (E_RNA) where: Base-Base interactions energy: -455.406 where: short stacking energy: -204.394 Base-Backbone interact. energy: 1.283 local terms energy: -223.500681 where: bonds (distance) C4'-P energy: -34.092 bonds (distance) P-C4' energy: -42.505 flat angles C4'-P-C4' energy: -49.249 flat angles P-C4'-P energy: -33.669 tors. eta vs tors. theta energy: -63.987 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: 3 ===================================== Write number: 33 Temperature: 0.950000 Total energy: -653.122856 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -653.122856 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -653.122856 (E_RNA) where: Base-Base interactions energy: -441.642 where: short stacking energy: -192.095 Base-Backbone interact. energy: -0.225 local terms energy: -211.255357 where: bonds (distance) C4'-P energy: -41.222 bonds (distance) P-C4' energy: -37.491 flat angles C4'-P-C4' energy: -43.997 flat angles P-C4'-P energy: -30.968 tors. eta vs tors. theta energy: -57.577 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 33 Temperature: 1.000000 Total energy: -605.554712 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.554712 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.554712 (E_RNA) where: Base-Base interactions energy: -401.623 where: short stacking energy: -185.808 Base-Backbone interact. energy: 0.095 local terms energy: -204.026614 where: bonds (distance) C4'-P energy: -33.003 bonds (distance) P-C4' energy: -43.314 flat angles C4'-P-C4' energy: -40.541 flat angles P-C4'-P energy: -28.874 tors. eta vs tors. theta energy: -58.295 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 33 Temperature: 1.050000 Total energy: -582.201021 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.201021 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.201021 (E_RNA) where: Base-Base interactions energy: -386.459 where: short stacking energy: -166.047 Base-Backbone interact. energy: -0.579 local terms energy: -195.163353 where: bonds (distance) C4'-P energy: -34.436 bonds (distance) P-C4' energy: -43.079 flat angles C4'-P-C4' energy: -45.911 flat angles P-C4'-P energy: -28.900 tors. eta vs tors. theta energy: -42.837 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: 2 ===================================== Write number: 33 Temperature: 1.100000 Total energy: -557.418972 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.418972 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.418972 (E_RNA) where: Base-Base interactions energy: -369.615 where: short stacking energy: -148.901 Base-Backbone interact. energy: 4.486 local terms energy: -192.290046 where: bonds (distance) C4'-P energy: -37.309 bonds (distance) P-C4' energy: -40.019 flat angles C4'-P-C4' energy: -44.368 flat angles P-C4'-P energy: -28.904 tors. eta vs tors. theta energy: -41.691 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 33 Temperature: 1.150000 Total energy: -526.706035 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.706035 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.706035 (E_RNA) where: Base-Base interactions energy: -338.607 where: short stacking energy: -166.916 Base-Backbone interact. energy: -0.518 local terms energy: -187.581166 where: bonds (distance) C4'-P energy: -29.576 bonds (distance) P-C4' energy: -36.592 flat angles C4'-P-C4' energy: -40.050 flat angles P-C4'-P energy: -29.514 tors. eta vs tors. theta energy: -51.849 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: 9 ===================================== Write number: 33 Temperature: 1.200000 Total energy: -373.593456 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -373.593456 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -373.593456 (E_RNA) where: Base-Base interactions energy: -225.476 where: short stacking energy: -116.563 Base-Backbone interact. energy: 0.561 local terms energy: -148.678366 where: bonds (distance) C4'-P energy: -28.783 bonds (distance) P-C4' energy: -38.476 flat angles C4'-P-C4' energy: -37.317 flat angles P-C4'-P energy: -15.711 tors. eta vs tors. theta energy: -28.391 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: 8, replica: 4 ===================================== Write number: 33 Temperature: 1.250000 Total energy: -317.981469 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -317.981469 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -317.981469 (E_RNA) where: Base-Base interactions energy: -194.912 where: short stacking energy: -97.194 Base-Backbone interact. energy: 0.130 local terms energy: -123.199328 where: bonds (distance) C4'-P energy: -32.174 bonds (distance) P-C4' energy: -35.427 flat angles C4'-P-C4' energy: -28.663 flat angles P-C4'-P energy: -18.591 tors. eta vs tors. theta energy: -8.344 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 33 Temperature: 1.300000 Total energy: -198.023063 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -198.023063 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -198.023063 (E_RNA) where: Base-Base interactions energy: -67.596 where: short stacking energy: -59.957 Base-Backbone interact. energy: 0.501 local terms energy: -130.928078 where: bonds (distance) C4'-P energy: -41.034 bonds (distance) P-C4' energy: -35.018 flat angles C4'-P-C4' energy: -34.696 flat angles P-C4'-P energy: -12.482 tors. eta vs tors. theta energy: -7.698 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: 10, replica: 5 ===================================== Write number: 33 Temperature: 1.350000 Total energy: -199.591644 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -199.591644 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -199.591644 (E_RNA) where: Base-Base interactions energy: -88.298 where: short stacking energy: -69.470 Base-Backbone interact. energy: 0.344 local terms energy: -111.638089 where: bonds (distance) C4'-P energy: -32.627 bonds (distance) P-C4' energy: -37.699 flat angles C4'-P-C4' energy: -30.706 flat angles P-C4'-P energy: -12.919 tors. eta vs tors. theta energy: 2.313 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 34 Temperature: 0.900000 Total energy: -683.337654 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -683.337654 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -683.337654 (E_RNA) where: Base-Base interactions energy: -451.622 where: short stacking energy: -193.293 Base-Backbone interact. energy: -1.906 local terms energy: -229.809607 where: bonds (distance) C4'-P energy: -43.042 bonds (distance) P-C4' energy: -44.864 flat angles C4'-P-C4' energy: -40.696 flat angles P-C4'-P energy: -38.928 tors. eta vs tors. theta energy: -62.278 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: 3 ===================================== Write number: 34 Temperature: 0.950000 Total energy: -659.729965 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -659.729965 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -659.729965 (E_RNA) where: Base-Base interactions energy: -444.775 where: short stacking energy: -198.802 Base-Backbone interact. energy: -0.715 local terms energy: -214.239808 where: bonds (distance) C4'-P energy: -30.965 bonds (distance) P-C4' energy: -39.833 flat angles C4'-P-C4' energy: -48.936 flat angles P-C4'-P energy: -35.226 tors. eta vs tors. theta energy: -59.280 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 34 Temperature: 1.000000 Total energy: -593.491758 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.491758 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.491758 (E_RNA) where: Base-Base interactions energy: -383.566 where: short stacking energy: -174.287 Base-Backbone interact. energy: -1.322 local terms energy: -208.603611 where: bonds (distance) C4'-P energy: -35.987 bonds (distance) P-C4' energy: -42.399 flat angles C4'-P-C4' energy: -42.364 flat angles P-C4'-P energy: -32.790 tors. eta vs tors. theta energy: -55.064 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 34 Temperature: 1.050000 Total energy: -568.592567 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.592567 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.592567 (E_RNA) where: Base-Base interactions energy: -380.289 where: short stacking energy: -174.342 Base-Backbone interact. energy: -0.144 local terms energy: -188.159995 where: bonds (distance) C4'-P energy: -44.910 bonds (distance) P-C4' energy: -38.990 flat angles C4'-P-C4' energy: -38.029 flat angles P-C4'-P energy: -23.536 tors. eta vs tors. theta energy: -42.694 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: 5, replica: 2 ===================================== Write number: 34 Temperature: 1.100000 Total energy: -554.996124 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.996124 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.996124 (E_RNA) where: Base-Base interactions energy: -380.190 where: short stacking energy: -164.811 Base-Backbone interact. energy: -0.616 local terms energy: -174.190789 where: bonds (distance) C4'-P energy: -31.206 bonds (distance) P-C4' energy: -35.305 flat angles C4'-P-C4' energy: -41.585 flat angles P-C4'-P energy: -26.948 tors. eta vs tors. theta energy: -39.147 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 34 Temperature: 1.150000 Total energy: -519.205714 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.205714 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.205714 (E_RNA) where: Base-Base interactions energy: -349.532 where: short stacking energy: -145.692 Base-Backbone interact. energy: -0.300 local terms energy: -169.373371 where: bonds (distance) C4'-P energy: -27.395 bonds (distance) P-C4' energy: -35.201 flat angles C4'-P-C4' energy: -34.290 flat angles P-C4'-P energy: -24.549 tors. eta vs tors. theta energy: -47.938 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: 9 ===================================== Write number: 34 Temperature: 1.200000 Total energy: -366.038835 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -366.038835 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -366.038835 (E_RNA) where: Base-Base interactions energy: -222.640 where: short stacking energy: -106.106 Base-Backbone interact. energy: -0.536 local terms energy: -142.863535 where: bonds (distance) C4'-P energy: -36.801 bonds (distance) P-C4' energy: -36.127 flat angles C4'-P-C4' energy: -29.361 flat angles P-C4'-P energy: -26.243 tors. eta vs tors. theta energy: -14.332 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: 4 ===================================== Write number: 34 Temperature: 1.250000 Total energy: -270.309877 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -270.309877 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -270.309877 (E_RNA) where: Base-Base interactions energy: -136.180 where: short stacking energy: -73.492 Base-Backbone interact. energy: 2.198 local terms energy: -136.327355 where: bonds (distance) C4'-P energy: -33.254 bonds (distance) P-C4' energy: -38.622 flat angles C4'-P-C4' energy: -29.371 flat angles P-C4'-P energy: -22.537 tors. eta vs tors. theta energy: -12.543 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 34 Temperature: 1.300000 Total energy: -207.567853 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -207.567853 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -207.567853 (E_RNA) where: Base-Base interactions energy: -85.095 where: short stacking energy: -66.595 Base-Backbone interact. energy: -0.626 local terms energy: -121.846890 where: bonds (distance) C4'-P energy: -38.142 bonds (distance) P-C4' energy: -42.238 flat angles C4'-P-C4' energy: -21.072 flat angles P-C4'-P energy: -18.715 tors. eta vs tors. theta energy: -1.680 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: 10, replica: 5 ===================================== Write number: 34 Temperature: 1.350000 Total energy: -181.543435 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -181.543435 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -181.543435 (E_RNA) where: Base-Base interactions energy: -54.947 where: short stacking energy: -41.871 Base-Backbone interact. energy: -0.835 local terms energy: -125.760934 where: bonds (distance) C4'-P energy: -37.158 bonds (distance) P-C4' energy: -38.795 flat angles C4'-P-C4' energy: -39.574 flat angles P-C4'-P energy: -18.331 tors. eta vs tors. theta energy: 8.097 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 35 Temperature: 0.900000 Total energy: -662.165208 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -662.165208 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -662.165208 (E_RNA) where: Base-Base interactions energy: -452.813 where: short stacking energy: -198.938 Base-Backbone interact. energy: -0.093 local terms energy: -209.258870 where: bonds (distance) C4'-P energy: -44.365 bonds (distance) P-C4' energy: -35.693 flat angles C4'-P-C4' energy: -46.967 flat angles P-C4'-P energy: -26.099 tors. eta vs tors. theta energy: -56.134 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 35 Temperature: 0.950000 Total energy: -658.708088 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -658.708088 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -658.708088 (E_RNA) where: Base-Base interactions energy: -444.645 where: short stacking energy: -190.369 Base-Backbone interact. energy: -2.271 local terms energy: -211.792542 where: bonds (distance) C4'-P energy: -38.150 bonds (distance) P-C4' energy: -41.364 flat angles C4'-P-C4' energy: -40.911 flat angles P-C4'-P energy: -29.310 tors. eta vs tors. theta energy: -62.058 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 35 Temperature: 1.000000 Total energy: -589.420068 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.420068 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.420068 (E_RNA) where: Base-Base interactions energy: -391.335 where: short stacking energy: -175.999 Base-Backbone interact. energy: -1.440 local terms energy: -196.644792 where: bonds (distance) C4'-P energy: -39.728 bonds (distance) P-C4' energy: -28.002 flat angles C4'-P-C4' energy: -45.278 flat angles P-C4'-P energy: -30.350 tors. eta vs tors. theta energy: -53.287 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: 1 ===================================== Write number: 35 Temperature: 1.050000 Total energy: -557.038281 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.038281 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.038281 (E_RNA) where: Base-Base interactions energy: -363.185 where: short stacking energy: -148.754 Base-Backbone interact. energy: -0.770 local terms energy: -193.083385 where: bonds (distance) C4'-P energy: -33.798 bonds (distance) P-C4' energy: -43.490 flat angles C4'-P-C4' energy: -47.868 flat angles P-C4'-P energy: -30.194 tors. eta vs tors. theta energy: -37.733 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 35 Temperature: 1.100000 Total energy: -553.181123 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.181123 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.181123 (E_RNA) where: Base-Base interactions energy: -371.719 where: short stacking energy: -164.451 Base-Backbone interact. energy: -0.756 local terms energy: -180.706104 where: bonds (distance) C4'-P energy: -40.657 bonds (distance) P-C4' energy: -29.775 flat angles C4'-P-C4' energy: -40.137 flat angles P-C4'-P energy: -26.137 tors. eta vs tors. theta energy: -44.000 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: 8 ===================================== Write number: 35 Temperature: 1.150000 Total energy: -509.156822 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -509.156822 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.156822 (E_RNA) where: Base-Base interactions energy: -322.476 where: short stacking energy: -156.016 Base-Backbone interact. energy: -1.181 local terms energy: -185.499515 where: bonds (distance) C4'-P energy: -30.911 bonds (distance) P-C4' energy: -34.163 flat angles C4'-P-C4' energy: -45.585 flat angles P-C4'-P energy: -27.116 tors. eta vs tors. theta energy: -47.724 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: 9 ===================================== Write number: 35 Temperature: 1.200000 Total energy: -378.642201 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -378.642201 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -378.642201 (E_RNA) where: Base-Base interactions energy: -227.809 where: short stacking energy: -96.085 Base-Backbone interact. energy: 0.094 local terms energy: -150.927744 where: bonds (distance) C4'-P energy: -38.849 bonds (distance) P-C4' energy: -35.032 flat angles C4'-P-C4' energy: -34.491 flat angles P-C4'-P energy: -24.015 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: 8, replica: 10 ===================================== Write number: 35 Temperature: 1.250000 Total energy: -215.651470 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -215.651470 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -215.651470 (E_RNA) where: Base-Base interactions energy: -94.306 where: short stacking energy: -74.672 Base-Backbone interact. energy: -0.477 local terms energy: -120.869145 where: bonds (distance) C4'-P energy: -16.798 bonds (distance) P-C4' energy: -39.001 flat angles C4'-P-C4' energy: -33.226 flat angles P-C4'-P energy: -17.778 tors. eta vs tors. theta energy: -14.066 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: 4 ===================================== Write number: 35 Temperature: 1.300000 Total energy: -229.105950 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -229.105950 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -229.105950 (E_RNA) where: Base-Base interactions energy: -105.147 where: short stacking energy: -84.710 Base-Backbone interact. energy: -1.231 local terms energy: -122.728392 where: bonds (distance) C4'-P energy: -31.372 bonds (distance) P-C4' energy: -35.557 flat angles C4'-P-C4' energy: -30.138 flat angles P-C4'-P energy: -17.411 tors. eta vs tors. theta energy: -8.251 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 35 Temperature: 1.350000 Total energy: -184.192336 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -184.192336 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -184.192336 (E_RNA) where: Base-Base interactions energy: -74.222 where: short stacking energy: -68.811 Base-Backbone interact. energy: 2.141 local terms energy: -112.111410 where: bonds (distance) C4'-P energy: -28.690 bonds (distance) P-C4' energy: -33.564 flat angles C4'-P-C4' energy: -30.864 flat angles P-C4'-P energy: -13.692 tors. eta vs tors. theta energy: -5.302 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 36 Temperature: 0.900000 Total energy: -666.992041 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -666.992041 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -666.992041 (E_RNA) where: Base-Base interactions energy: -451.227 where: short stacking energy: -204.935 Base-Backbone interact. energy: -1.103 local terms energy: -214.661506 where: bonds (distance) C4'-P energy: -37.681 bonds (distance) P-C4' energy: -43.461 flat angles C4'-P-C4' energy: -46.002 flat angles P-C4'-P energy: -32.671 tors. eta vs tors. theta energy: -54.846 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 36 Temperature: 0.950000 Total energy: -637.342560 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -637.342560 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -637.342560 (E_RNA) where: Base-Base interactions energy: -434.530 where: short stacking energy: -188.516 Base-Backbone interact. energy: -0.570 local terms energy: -202.242406 where: bonds (distance) C4'-P energy: -37.640 bonds (distance) P-C4' energy: -42.989 flat angles C4'-P-C4' energy: -42.254 flat angles P-C4'-P energy: -26.245 tors. eta vs tors. theta energy: -53.115 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: 6 ===================================== Write number: 36 Temperature: 1.000000 Total energy: -585.653126 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.653126 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.653126 (E_RNA) where: Base-Base interactions energy: -385.372 where: short stacking energy: -172.763 Base-Backbone interact. energy: 0.195 local terms energy: -200.475885 where: bonds (distance) C4'-P energy: -38.790 bonds (distance) P-C4' energy: -38.392 flat angles C4'-P-C4' energy: -42.400 flat angles P-C4'-P energy: -29.296 tors. eta vs tors. theta energy: -51.599 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: 1 ===================================== Write number: 36 Temperature: 1.050000 Total energy: -572.446924 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.446924 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.446924 (E_RNA) where: Base-Base interactions energy: -398.887 where: short stacking energy: -171.377 Base-Backbone interact. energy: -0.576 local terms energy: -172.983679 where: bonds (distance) C4'-P energy: -28.125 bonds (distance) P-C4' energy: -41.500 flat angles C4'-P-C4' energy: -40.424 flat angles P-C4'-P energy: -20.711 tors. eta vs tors. theta energy: -42.224 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 36 Temperature: 1.100000 Total energy: -518.826529 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.826529 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.826529 (E_RNA) where: Base-Base interactions energy: -340.319 where: short stacking energy: -164.513 Base-Backbone interact. energy: 0.208 local terms energy: -178.714886 where: bonds (distance) C4'-P energy: -29.521 bonds (distance) P-C4' energy: -37.888 flat angles C4'-P-C4' energy: -44.433 flat angles P-C4'-P energy: -25.883 tors. eta vs tors. theta energy: -40.990 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 36 Temperature: 1.150000 Total energy: -514.559483 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.559483 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.559483 (E_RNA) where: Base-Base interactions energy: -351.738 where: short stacking energy: -159.450 Base-Backbone interact. energy: -0.473 local terms energy: -162.348605 where: bonds (distance) C4'-P energy: -35.574 bonds (distance) P-C4' energy: -30.664 flat angles C4'-P-C4' energy: -31.179 flat angles P-C4'-P energy: -19.006 tors. eta vs tors. theta energy: -45.926 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: 7, replica: 9 ===================================== Write number: 36 Temperature: 1.200000 Total energy: -378.313645 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -378.313645 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -378.313645 (E_RNA) where: Base-Base interactions energy: -212.681 where: short stacking energy: -116.634 Base-Backbone interact. energy: -1.975 local terms energy: -163.658203 where: bonds (distance) C4'-P energy: -26.503 bonds (distance) P-C4' energy: -44.139 flat angles C4'-P-C4' energy: -38.422 flat angles P-C4'-P energy: -29.142 tors. eta vs tors. theta energy: -25.451 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: 8, replica: 10 ===================================== Write number: 36 Temperature: 1.250000 Total energy: -252.472356 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -252.472356 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -252.472356 (E_RNA) where: Base-Base interactions energy: -141.359 where: short stacking energy: -75.331 Base-Backbone interact. energy: -0.950 local terms energy: -110.163644 where: bonds (distance) C4'-P energy: -24.362 bonds (distance) P-C4' energy: -36.114 flat angles C4'-P-C4' energy: -36.107 flat angles P-C4'-P energy: -16.973 tors. eta vs tors. theta energy: 3.392 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: 4 ===================================== Write number: 36 Temperature: 1.300000 Total energy: -198.646748 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -198.646748 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -198.646748 (E_RNA) where: Base-Base interactions energy: -73.221 where: short stacking energy: -64.279 Base-Backbone interact. energy: 0.929 local terms energy: -126.355422 where: bonds (distance) C4'-P energy: -27.931 bonds (distance) P-C4' energy: -43.805 flat angles C4'-P-C4' energy: -32.264 flat angles P-C4'-P energy: -20.495 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: 10, replica: 5 ===================================== Write number: 36 Temperature: 1.350000 Total energy: -181.905374 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -181.905374 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -181.905374 (E_RNA) where: Base-Base interactions energy: -58.378 where: short stacking energy: -55.680 Base-Backbone interact. energy: -0.160 local terms energy: -123.367277 where: bonds (distance) C4'-P energy: -32.473 bonds (distance) P-C4' energy: -33.592 flat angles C4'-P-C4' energy: -27.645 flat angles P-C4'-P energy: -23.036 tors. eta vs tors. theta energy: -6.621 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: 3 ===================================== Write number: 37 Temperature: 0.900000 Total energy: -667.755805 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -667.755805 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -667.755805 (E_RNA) where: Base-Base interactions energy: -456.360 where: short stacking energy: -211.355 Base-Backbone interact. energy: -1.023 local terms energy: -210.372485 where: bonds (distance) C4'-P energy: -36.993 bonds (distance) P-C4' energy: -38.464 flat angles C4'-P-C4' energy: -41.930 flat angles P-C4'-P energy: -33.181 tors. eta vs tors. theta energy: -59.805 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 37 Temperature: 0.950000 Total energy: -640.660195 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -640.660195 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -640.660195 (E_RNA) where: Base-Base interactions energy: -436.007 where: short stacking energy: -202.668 Base-Backbone interact. energy: -0.791 local terms energy: -203.861783 where: bonds (distance) C4'-P energy: -33.437 bonds (distance) P-C4' energy: -42.453 flat angles C4'-P-C4' energy: -42.002 flat angles P-C4'-P energy: -30.329 tors. eta vs tors. theta energy: -55.641 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 37 Temperature: 1.000000 Total energy: -587.117120 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.117120 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.117120 (E_RNA) where: Base-Base interactions energy: -392.870 where: short stacking energy: -168.206 Base-Backbone interact. energy: 1.800 local terms energy: -196.047535 where: bonds (distance) C4'-P energy: -39.705 bonds (distance) P-C4' energy: -41.368 flat angles C4'-P-C4' energy: -35.421 flat angles P-C4'-P energy: -34.221 tors. eta vs tors. theta energy: -45.332 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: 4, replica: 1 ===================================== Write number: 37 Temperature: 1.050000 Total energy: -597.594123 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.594123 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.594123 (E_RNA) where: Base-Base interactions energy: -397.404 where: short stacking energy: -166.446 Base-Backbone interact. energy: 0.788 local terms energy: -200.977516 where: bonds (distance) C4'-P energy: -43.025 bonds (distance) P-C4' energy: -43.529 flat angles C4'-P-C4' energy: -42.231 flat angles P-C4'-P energy: -30.447 tors. eta vs tors. theta energy: -41.746 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 37 Temperature: 1.100000 Total energy: -515.849074 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.849074 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.849074 (E_RNA) where: Base-Base interactions energy: -344.694 where: short stacking energy: -172.533 Base-Backbone interact. energy: -0.412 local terms energy: -170.743547 where: bonds (distance) C4'-P energy: -33.692 bonds (distance) P-C4' energy: -37.153 flat angles C4'-P-C4' energy: -36.696 flat angles P-C4'-P energy: -17.583 tors. eta vs tors. theta energy: -45.619 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 37 Temperature: 1.150000 Total energy: -516.004081 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.004081 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.004081 (E_RNA) where: Base-Base interactions energy: -336.863 where: short stacking energy: -158.730 Base-Backbone interact. energy: -0.759 local terms energy: -178.381341 where: bonds (distance) C4'-P energy: -35.255 bonds (distance) P-C4' energy: -33.130 flat angles C4'-P-C4' energy: -42.282 flat angles P-C4'-P energy: -21.707 tors. eta vs tors. theta energy: -46.008 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 37 Temperature: 1.200000 Total energy: -374.060623 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -374.060623 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -374.060623 (E_RNA) where: Base-Base interactions energy: -216.568 where: short stacking energy: -105.509 Base-Backbone interact. energy: -1.080 local terms energy: -156.412860 where: bonds (distance) C4'-P energy: -40.447 bonds (distance) P-C4' energy: -35.993 flat angles C4'-P-C4' energy: -34.982 flat angles P-C4'-P energy: -26.262 tors. eta vs tors. theta energy: -18.728 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 37 Temperature: 1.250000 Total energy: -250.089954 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -250.089954 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -250.089954 (E_RNA) where: Base-Base interactions energy: -114.825 where: short stacking energy: -79.027 Base-Backbone interact. energy: -0.728 local terms energy: -134.537611 where: bonds (distance) C4'-P energy: -38.586 bonds (distance) P-C4' energy: -41.242 flat angles C4'-P-C4' energy: -27.868 flat angles P-C4'-P energy: -20.316 tors. eta vs tors. theta energy: -6.525 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 37 Temperature: 1.300000 Total energy: -180.648967 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -180.648967 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -180.648967 (E_RNA) where: Base-Base interactions energy: -62.142 where: short stacking energy: -56.479 Base-Backbone interact. energy: -0.563 local terms energy: -117.944006 where: bonds (distance) C4'-P energy: -32.647 bonds (distance) P-C4' energy: -38.748 flat angles C4'-P-C4' energy: -27.488 flat angles P-C4'-P energy: -17.519 tors. eta vs tors. theta energy: -1.542 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 37 Temperature: 1.350000 Total energy: -179.472248 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -179.472248 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -179.472248 (E_RNA) where: Base-Base interactions energy: -71.173 where: short stacking energy: -47.744 Base-Backbone interact. energy: -0.940 local terms energy: -107.358875 where: bonds (distance) C4'-P energy: -32.403 bonds (distance) P-C4' energy: -34.771 flat angles C4'-P-C4' energy: -32.425 flat angles P-C4'-P energy: -9.202 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: 3 ===================================== Write number: 38 Temperature: 0.900000 Total energy: -673.498886 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -673.498886 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -673.498886 (E_RNA) where: Base-Base interactions energy: -454.130 where: short stacking energy: -183.973 Base-Backbone interact. energy: -0.619 local terms energy: -218.750451 where: bonds (distance) C4'-P energy: -40.407 bonds (distance) P-C4' energy: -38.371 flat angles C4'-P-C4' energy: -43.589 flat angles P-C4'-P energy: -37.770 tors. eta vs tors. theta energy: -58.614 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 38 Temperature: 0.950000 Total energy: -640.889216 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -640.889216 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -640.889216 (E_RNA) where: Base-Base interactions energy: -421.502 where: short stacking energy: -195.029 Base-Backbone interact. energy: -0.479 local terms energy: -218.908816 where: bonds (distance) C4'-P energy: -43.039 bonds (distance) P-C4' energy: -42.437 flat angles C4'-P-C4' energy: -47.457 flat angles P-C4'-P energy: -23.878 tors. eta vs tors. theta energy: -62.098 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 38 Temperature: 1.000000 Total energy: -620.006956 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -620.006956 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -620.006956 (E_RNA) where: Base-Base interactions energy: -417.616 where: short stacking energy: -162.806 Base-Backbone interact. energy: -2.599 local terms energy: -199.791605 where: bonds (distance) C4'-P energy: -34.460 bonds (distance) P-C4' energy: -43.262 flat angles C4'-P-C4' energy: -48.115 flat angles P-C4'-P energy: -23.676 tors. eta vs tors. theta energy: -50.278 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: 38 Temperature: 1.050000 Total energy: -557.067539 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.067539 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.067539 (E_RNA) where: Base-Base interactions energy: -358.399 where: short stacking energy: -157.364 Base-Backbone interact. energy: -0.994 local terms energy: -197.674716 where: bonds (distance) C4'-P energy: -40.674 bonds (distance) P-C4' energy: -39.546 flat angles C4'-P-C4' energy: -44.519 flat angles P-C4'-P energy: -26.950 tors. eta vs tors. theta energy: -45.986 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 38 Temperature: 1.100000 Total energy: -553.117792 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.117792 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.117792 (E_RNA) where: Base-Base interactions energy: -347.987 where: short stacking energy: -168.462 Base-Backbone interact. energy: -1.919 local terms energy: -203.212031 where: bonds (distance) C4'-P energy: -36.238 bonds (distance) P-C4' energy: -42.064 flat angles C4'-P-C4' energy: -38.356 flat angles P-C4'-P energy: -28.850 tors. eta vs tors. theta energy: -57.705 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 38 Temperature: 1.150000 Total energy: -525.513684 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.513684 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.513684 (E_RNA) where: Base-Base interactions energy: -347.765 where: short stacking energy: -157.151 Base-Backbone interact. energy: -0.737 local terms energy: -177.011613 where: bonds (distance) C4'-P energy: -38.583 bonds (distance) P-C4' energy: -30.160 flat angles C4'-P-C4' energy: -30.245 flat angles P-C4'-P energy: -30.554 tors. eta vs tors. theta energy: -47.470 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 38 Temperature: 1.200000 Total energy: -370.253665 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -370.253665 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -370.253665 (E_RNA) where: Base-Base interactions energy: -238.181 where: short stacking energy: -99.674 Base-Backbone interact. energy: 0.553 local terms energy: -132.625737 where: bonds (distance) C4'-P energy: -41.834 bonds (distance) P-C4' energy: -39.412 flat angles C4'-P-C4' energy: -28.134 flat angles P-C4'-P energy: -10.929 tors. eta vs tors. theta energy: -12.317 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: 10 ===================================== Write number: 38 Temperature: 1.250000 Total energy: -195.504636 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -195.504636 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -195.504636 (E_RNA) where: Base-Base interactions energy: -64.544 where: short stacking energy: -60.453 Base-Backbone interact. energy: -0.664 local terms energy: -130.295949 where: bonds (distance) C4'-P energy: -36.729 bonds (distance) P-C4' energy: -35.681 flat angles C4'-P-C4' energy: -33.514 flat angles P-C4'-P energy: -25.331 tors. eta vs tors. theta energy: 0.960 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: 9, replica: 4 ===================================== Write number: 38 Temperature: 1.300000 Total energy: -201.184593 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -201.184593 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -201.184593 (E_RNA) where: Base-Base interactions energy: -70.895 where: short stacking energy: -58.733 Base-Backbone interact. energy: -0.762 local terms energy: -129.527806 where: bonds (distance) C4'-P energy: -39.320 bonds (distance) P-C4' energy: -37.685 flat angles C4'-P-C4' energy: -30.932 flat angles P-C4'-P energy: -20.769 tors. eta vs tors. theta energy: -0.822 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 38 Temperature: 1.350000 Total energy: -173.131246 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -173.131246 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -173.131246 (E_RNA) where: Base-Base interactions energy: -61.436 where: short stacking energy: -52.583 Base-Backbone interact. energy: 0.687 local terms energy: -112.383056 where: bonds (distance) C4'-P energy: -40.570 bonds (distance) P-C4' energy: -34.096 flat angles C4'-P-C4' energy: -23.331 flat angles P-C4'-P energy: -12.952 tors. eta vs tors. theta energy: -1.434 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: 1, replica: 3 ===================================== Write number: 39 Temperature: 0.900000 Total energy: -677.644602 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -677.644602 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -677.644602 (E_RNA) where: Base-Base interactions energy: -465.297 where: short stacking energy: -205.582 Base-Backbone interact. energy: -0.433 local terms energy: -211.914144 where: bonds (distance) C4'-P energy: -36.449 bonds (distance) P-C4' energy: -40.387 flat angles C4'-P-C4' energy: -46.033 flat angles P-C4'-P energy: -28.142 tors. eta vs tors. theta energy: -60.903 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 39 Temperature: 0.950000 Total energy: -663.670277 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -663.670277 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -663.670277 (E_RNA) where: Base-Base interactions energy: -443.466 where: short stacking energy: -185.506 Base-Backbone interact. energy: -0.640 local terms energy: -219.564437 where: bonds (distance) C4'-P energy: -42.235 bonds (distance) P-C4' energy: -45.788 flat angles C4'-P-C4' energy: -42.134 flat angles P-C4'-P energy: -32.531 tors. eta vs tors. theta energy: -56.877 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: 1 ===================================== Write number: 39 Temperature: 1.000000 Total energy: -636.654701 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -636.654701 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -636.654701 (E_RNA) where: Base-Base interactions energy: -446.302 where: short stacking energy: -197.787 Base-Backbone interact. energy: 0.681 local terms energy: -191.033504 where: bonds (distance) C4'-P energy: -35.457 bonds (distance) P-C4' energy: -38.577 flat angles C4'-P-C4' energy: -42.885 flat angles P-C4'-P energy: -24.382 tors. eta vs tors. theta energy: -49.732 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: 4, replica: 6 ===================================== Write number: 39 Temperature: 1.050000 Total energy: -545.356091 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.356091 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.356091 (E_RNA) where: Base-Base interactions energy: -351.430 where: short stacking energy: -166.584 Base-Backbone interact. energy: 0.319 local terms energy: -194.244856 where: bonds (distance) C4'-P energy: -36.022 bonds (distance) P-C4' energy: -38.526 flat angles C4'-P-C4' energy: -42.886 flat angles P-C4'-P energy: -30.985 tors. eta vs tors. theta energy: -45.825 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 39 Temperature: 1.100000 Total energy: -549.560562 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.560562 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.560562 (E_RNA) where: Base-Base interactions energy: -372.881 where: short stacking energy: -170.441 Base-Backbone interact. energy: -0.379 local terms energy: -176.300678 where: bonds (distance) C4'-P energy: -39.053 bonds (distance) P-C4' energy: -38.498 flat angles C4'-P-C4' energy: -32.662 flat angles P-C4'-P energy: -20.591 tors. eta vs tors. theta energy: -45.497 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 39 Temperature: 1.150000 Total energy: -545.306700 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.306700 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.306700 (E_RNA) where: Base-Base interactions energy: -358.422 where: short stacking energy: -175.894 Base-Backbone interact. energy: -0.168 local terms energy: -186.717224 where: bonds (distance) C4'-P energy: -41.269 bonds (distance) P-C4' energy: -27.987 flat angles C4'-P-C4' energy: -42.819 flat angles P-C4'-P energy: -26.553 tors. eta vs tors. theta energy: -48.088 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 39 Temperature: 1.200000 Total energy: -345.730795 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -345.730795 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -345.730795 (E_RNA) where: Base-Base interactions energy: -199.707 where: short stacking energy: -103.534 Base-Backbone interact. energy: -0.719 local terms energy: -145.304105 where: bonds (distance) C4'-P energy: -38.383 bonds (distance) P-C4' energy: -34.857 flat angles C4'-P-C4' energy: -30.777 flat angles P-C4'-P energy: -18.991 tors. eta vs tors. theta energy: -22.296 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 39 Temperature: 1.250000 Total energy: -228.226020 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -228.226020 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -228.226020 (E_RNA) where: Base-Base interactions energy: -95.044 where: short stacking energy: -69.759 Base-Backbone interact. energy: -0.227 local terms energy: -132.955007 where: bonds (distance) C4'-P energy: -35.811 bonds (distance) P-C4' energy: -35.349 flat angles C4'-P-C4' energy: -25.942 flat angles P-C4'-P energy: -26.807 tors. eta vs tors. theta energy: -9.046 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: 9, replica: 10 ===================================== Write number: 39 Temperature: 1.300000 Total energy: -202.949148 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -202.949148 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -202.949148 (E_RNA) where: Base-Base interactions energy: -68.738 where: short stacking energy: -68.077 Base-Backbone interact. energy: -0.012 local terms energy: -134.198676 where: bonds (distance) C4'-P energy: -36.025 bonds (distance) P-C4' energy: -39.576 flat angles C4'-P-C4' energy: -32.026 flat angles P-C4'-P energy: -22.579 tors. eta vs tors. theta energy: -3.992 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 39 Temperature: 1.350000 Total energy: -192.039597 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -192.039597 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -192.039597 (E_RNA) where: Base-Base interactions energy: -85.476 where: short stacking energy: -57.300 Base-Backbone interact. energy: 5.096 local terms energy: -111.659775 where: bonds (distance) C4'-P energy: -19.852 bonds (distance) P-C4' energy: -41.394 flat angles C4'-P-C4' energy: -32.449 flat angles P-C4'-P energy: -22.520 tors. eta vs tors. theta energy: 4.556 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 40 Temperature: 0.900000 Total energy: -682.122287 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -682.122287 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -682.122287 (E_RNA) where: Base-Base interactions energy: -462.537 where: short stacking energy: -199.306 Base-Backbone interact. energy: -0.845 local terms energy: -218.741020 where: bonds (distance) C4'-P energy: -45.729 bonds (distance) P-C4' energy: -45.187 flat angles C4'-P-C4' energy: -38.727 flat angles P-C4'-P energy: -26.446 tors. eta vs tors. theta energy: -62.653 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: 2, replica: 7 ===================================== Write number: 40 Temperature: 0.950000 Total energy: -671.209778 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -671.209778 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -671.209778 (E_RNA) where: Base-Base interactions energy: -448.814 where: short stacking energy: -215.243 Base-Backbone interact. energy: -0.303 local terms energy: -222.093198 where: bonds (distance) C4'-P energy: -35.703 bonds (distance) P-C4' energy: -44.729 flat angles C4'-P-C4' energy: -48.008 flat angles P-C4'-P energy: -29.834 tors. eta vs tors. theta energy: -63.819 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 40 Temperature: 1.000000 Total energy: -603.913910 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.913910 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.913910 (E_RNA) where: Base-Base interactions energy: -413.909 where: short stacking energy: -176.242 Base-Backbone interact. energy: -2.001 local terms energy: -188.003707 where: bonds (distance) C4'-P energy: -39.543 bonds (distance) P-C4' energy: -32.327 flat angles C4'-P-C4' energy: -36.975 flat angles P-C4'-P energy: -29.127 tors. eta vs tors. theta energy: -50.031 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: 4, replica: 6 ===================================== Write number: 40 Temperature: 1.050000 Total energy: -547.200446 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.200446 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.200446 (E_RNA) where: Base-Base interactions energy: -359.370 where: short stacking energy: -171.896 Base-Backbone interact. energy: 0.358 local terms energy: -188.188318 where: bonds (distance) C4'-P energy: -32.308 bonds (distance) P-C4' energy: -44.960 flat angles C4'-P-C4' energy: -39.971 flat angles P-C4'-P energy: -26.164 tors. eta vs tors. theta energy: -44.786 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 40 Temperature: 1.100000 Total energy: -553.227546 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.227546 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.227546 (E_RNA) where: Base-Base interactions energy: -378.187 where: short stacking energy: -173.220 Base-Backbone interact. energy: -0.196 local terms energy: -174.845201 where: bonds (distance) C4'-P energy: -28.449 bonds (distance) P-C4' energy: -38.566 flat angles C4'-P-C4' energy: -40.157 flat angles P-C4'-P energy: -23.878 tors. eta vs tors. theta energy: -43.796 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 40 Temperature: 1.150000 Total energy: -557.720691 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.720691 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.720691 (E_RNA) where: Base-Base interactions energy: -370.407 where: short stacking energy: -165.809 Base-Backbone interact. energy: -2.484 local terms energy: -184.829705 where: bonds (distance) C4'-P energy: -35.159 bonds (distance) P-C4' energy: -36.149 flat angles C4'-P-C4' energy: -38.432 flat angles P-C4'-P energy: -21.475 tors. eta vs tors. theta energy: -53.614 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 40 Temperature: 1.200000 Total energy: -347.028172 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -347.028172 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -347.028172 (E_RNA) where: Base-Base interactions energy: -192.248 where: short stacking energy: -105.277 Base-Backbone interact. energy: 1.760 local terms energy: -156.539785 where: bonds (distance) C4'-P energy: -39.237 bonds (distance) P-C4' energy: -44.150 flat angles C4'-P-C4' energy: -34.511 flat angles P-C4'-P energy: -24.490 tors. eta vs tors. theta energy: -14.151 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 40 Temperature: 1.250000 Total energy: -245.096917 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -245.096917 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -245.096917 (E_RNA) where: Base-Base interactions energy: -116.217 where: short stacking energy: -71.787 Base-Backbone interact. energy: -0.417 local terms energy: -128.463242 where: bonds (distance) C4'-P energy: -33.042 bonds (distance) P-C4' energy: -34.329 flat angles C4'-P-C4' energy: -29.343 flat angles P-C4'-P energy: -19.719 tors. eta vs tors. theta energy: -12.031 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 40 Temperature: 1.300000 Total energy: -230.742434 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -230.742434 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -230.742434 (E_RNA) where: Base-Base interactions energy: -112.313 where: short stacking energy: -52.443 Base-Backbone interact. energy: 0.379 local terms energy: -118.808086 where: bonds (distance) C4'-P energy: -37.139 bonds (distance) P-C4' energy: -35.100 flat angles C4'-P-C4' energy: -32.065 flat angles P-C4'-P energy: -23.061 tors. eta vs tors. theta energy: 8.557 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 40 Temperature: 1.350000 Total energy: -179.638678 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -179.638678 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -179.638678 (E_RNA) where: Base-Base interactions energy: -78.994 where: short stacking energy: -48.907 Base-Backbone interact. energy: 1.438 local terms energy: -102.083236 where: bonds (distance) C4'-P energy: -33.767 bonds (distance) P-C4' energy: -33.290 flat angles C4'-P-C4' energy: -26.045 flat angles P-C4'-P energy: -10.063 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: 1, replica: 3 ===================================== Write number: 41 Temperature: 0.900000 Total energy: -677.261049 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -677.261049 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -677.261049 (E_RNA) where: Base-Base interactions energy: -459.345 where: short stacking energy: -192.234 Base-Backbone interact. energy: -0.234 local terms energy: -217.682603 where: bonds (distance) C4'-P energy: -37.046 bonds (distance) P-C4' energy: -43.119 flat angles C4'-P-C4' energy: -47.363 flat angles P-C4'-P energy: -28.804 tors. eta vs tors. theta energy: -61.350 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 41 Temperature: 0.950000 Total energy: -675.162242 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -675.162242 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -675.162242 (E_RNA) where: Base-Base interactions energy: -449.771 where: short stacking energy: -195.648 Base-Backbone interact. energy: -0.001 local terms energy: -225.390767 where: bonds (distance) C4'-P energy: -40.938 bonds (distance) P-C4' energy: -42.207 flat angles C4'-P-C4' energy: -47.356 flat angles P-C4'-P energy: -34.695 tors. eta vs tors. theta energy: -60.195 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: 3, replica: 1 ===================================== Write number: 41 Temperature: 1.000000 Total energy: -608.535623 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.535623 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.535623 (E_RNA) where: Base-Base interactions energy: -409.301 where: short stacking energy: -170.483 Base-Backbone interact. energy: -2.176 local terms energy: -197.058701 where: bonds (distance) C4'-P energy: -41.129 bonds (distance) P-C4' energy: -47.953 flat angles C4'-P-C4' energy: -41.345 flat angles P-C4'-P energy: -20.496 tors. eta vs tors. theta energy: -46.136 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 41 Temperature: 1.050000 Total energy: -555.398757 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.398757 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.398757 (E_RNA) where: Base-Base interactions energy: -349.984 where: short stacking energy: -161.623 Base-Backbone interact. energy: -0.719 local terms energy: -204.695754 where: bonds (distance) C4'-P energy: -34.177 bonds (distance) P-C4' energy: -41.647 flat angles C4'-P-C4' energy: -45.469 flat angles P-C4'-P energy: -27.516 tors. eta vs tors. theta energy: -55.887 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: 5, replica: 6 ===================================== Write number: 41 Temperature: 1.100000 Total energy: -561.447006 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.447006 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.447006 (E_RNA) where: Base-Base interactions energy: -376.946 where: short stacking energy: -176.355 Base-Backbone interact. energy: -1.231 local terms energy: -183.269483 where: bonds (distance) C4'-P energy: -33.978 bonds (distance) P-C4' energy: -40.073 flat angles C4'-P-C4' energy: -36.212 flat angles P-C4'-P energy: -24.006 tors. eta vs tors. theta energy: -49.001 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 41 Temperature: 1.150000 Total energy: -506.302802 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -506.302802 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.302802 (E_RNA) where: Base-Base interactions energy: -317.243 where: short stacking energy: -142.165 Base-Backbone interact. energy: -1.246 local terms energy: -187.813776 where: bonds (distance) C4'-P energy: -31.514 bonds (distance) P-C4' energy: -44.414 flat angles C4'-P-C4' energy: -43.596 flat angles P-C4'-P energy: -30.894 tors. eta vs tors. theta energy: -37.394 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: 9 ===================================== Write number: 41 Temperature: 1.200000 Total energy: -364.699368 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -364.699368 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -364.699368 (E_RNA) where: Base-Base interactions energy: -223.443 where: short stacking energy: -116.512 Base-Backbone interact. energy: -0.662 local terms energy: -140.594490 where: bonds (distance) C4'-P energy: -32.936 bonds (distance) P-C4' energy: -32.897 flat angles C4'-P-C4' energy: -32.899 flat angles P-C4'-P energy: -23.073 tors. eta vs tors. theta energy: -18.789 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 41 Temperature: 1.250000 Total energy: -234.671062 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -234.671062 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -234.671062 (E_RNA) where: Base-Base interactions energy: -112.203 where: short stacking energy: -75.500 Base-Backbone interact. energy: -0.918 local terms energy: -121.549597 where: bonds (distance) C4'-P energy: -33.763 bonds (distance) P-C4' energy: -41.725 flat angles C4'-P-C4' energy: -22.372 flat angles P-C4'-P energy: -16.369 tors. eta vs tors. theta energy: -7.319 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: 9, replica: 5 ===================================== Write number: 41 Temperature: 1.300000 Total energy: -263.406034 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -263.406034 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -263.406034 (E_RNA) where: Base-Base interactions energy: -154.583 where: short stacking energy: -74.630 Base-Backbone interact. energy: -0.455 local terms energy: -108.367678 where: bonds (distance) C4'-P energy: -28.999 bonds (distance) P-C4' energy: -34.381 flat angles C4'-P-C4' energy: -34.112 flat angles P-C4'-P energy: -9.523 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: 10, replica: 10 ===================================== Write number: 41 Temperature: 1.350000 Total energy: -193.505556 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -193.505556 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -193.505556 (E_RNA) where: Base-Base interactions energy: -88.778 where: short stacking energy: -61.976 Base-Backbone interact. energy: -0.468 local terms energy: -104.258903 where: bonds (distance) C4'-P energy: -34.039 bonds (distance) P-C4' energy: -33.928 flat angles C4'-P-C4' energy: -20.880 flat angles P-C4'-P energy: -8.336 tors. eta vs tors. theta energy: -7.077 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: 1, replica: 3 ===================================== Write number: 42 Temperature: 0.900000 Total energy: -676.981071 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -676.981071 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -676.981071 (E_RNA) where: Base-Base interactions energy: -454.825 where: short stacking energy: -187.803 Base-Backbone interact. energy: -0.417 local terms energy: -221.738627 where: bonds (distance) C4'-P energy: -42.856 bonds (distance) P-C4' energy: -44.369 flat angles C4'-P-C4' energy: -46.597 flat angles P-C4'-P energy: -31.951 tors. eta vs tors. theta energy: -55.965 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 42 Temperature: 0.950000 Total energy: -666.289687 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -666.289687 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -666.289687 (E_RNA) where: Base-Base interactions energy: -451.808 where: short stacking energy: -191.638 Base-Backbone interact. energy: -0.928 local terms energy: -213.554223 where: bonds (distance) C4'-P energy: -37.463 bonds (distance) P-C4' energy: -44.545 flat angles C4'-P-C4' energy: -44.682 flat angles P-C4'-P energy: -28.560 tors. eta vs tors. theta energy: -58.305 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: 1 ===================================== Write number: 42 Temperature: 1.000000 Total energy: -612.322798 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -612.322798 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.322798 (E_RNA) where: Base-Base interactions energy: -409.676 where: short stacking energy: -176.584 Base-Backbone interact. energy: 0.061 local terms energy: -202.708098 where: bonds (distance) C4'-P energy: -44.339 bonds (distance) P-C4' energy: -43.763 flat angles C4'-P-C4' energy: -39.385 flat angles P-C4'-P energy: -25.412 tors. eta vs tors. theta energy: -49.809 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 42 Temperature: 1.050000 Total energy: -545.353388 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.353388 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.353388 (E_RNA) where: Base-Base interactions energy: -358.764 where: short stacking energy: -172.197 Base-Backbone interact. energy: -0.122 local terms energy: -186.467959 where: bonds (distance) C4'-P energy: -34.347 bonds (distance) P-C4' energy: -37.085 flat angles C4'-P-C4' energy: -32.949 flat angles P-C4'-P energy: -33.416 tors. eta vs tors. theta energy: -48.672 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 42 Temperature: 1.100000 Total energy: -556.652785 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.652785 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.652785 (E_RNA) where: Base-Base interactions energy: -354.617 where: short stacking energy: -166.080 Base-Backbone interact. energy: -0.263 local terms energy: -201.772746 where: bonds (distance) C4'-P energy: -34.079 bonds (distance) P-C4' energy: -38.818 flat angles C4'-P-C4' energy: -49.390 flat angles P-C4'-P energy: -33.661 tors. eta vs tors. theta energy: -45.825 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 42 Temperature: 1.150000 Total energy: -514.648620 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.648620 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.648620 (E_RNA) where: Base-Base interactions energy: -333.721 where: short stacking energy: -160.307 Base-Backbone interact. energy: -1.309 local terms energy: -179.618831 where: bonds (distance) C4'-P energy: -36.965 bonds (distance) P-C4' energy: -37.324 flat angles C4'-P-C4' energy: -38.605 flat angles P-C4'-P energy: -27.700 tors. eta vs tors. theta energy: -39.025 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 42 Temperature: 1.200000 Total energy: -455.040466 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -455.040466 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -455.040466 (E_RNA) where: Base-Base interactions energy: -292.134 where: short stacking energy: -142.511 Base-Backbone interact. energy: 0.350 local terms energy: -163.256533 where: bonds (distance) C4'-P energy: -36.519 bonds (distance) P-C4' energy: -34.762 flat angles C4'-P-C4' energy: -36.062 flat angles P-C4'-P energy: -19.255 tors. eta vs tors. theta energy: -36.658 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 42 Temperature: 1.250000 Total energy: -275.116786 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -275.116786 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -275.116786 (E_RNA) where: Base-Base interactions energy: -142.603 where: short stacking energy: -83.851 Base-Backbone interact. energy: -0.014 local terms energy: -132.499601 where: bonds (distance) C4'-P energy: -33.436 bonds (distance) P-C4' energy: -31.840 flat angles C4'-P-C4' energy: -28.655 flat angles P-C4'-P energy: -26.950 tors. eta vs tors. theta energy: -11.618 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: 9, replica: 5 ===================================== Write number: 42 Temperature: 1.300000 Total energy: -289.366086 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -289.366086 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -289.366086 (E_RNA) where: Base-Base interactions energy: -163.186 where: short stacking energy: -71.125 Base-Backbone interact. energy: 1.480 local terms energy: -127.659606 where: bonds (distance) C4'-P energy: -36.542 bonds (distance) P-C4' energy: -30.537 flat angles C4'-P-C4' energy: -39.913 flat angles P-C4'-P energy: -22.083 tors. eta vs tors. theta energy: 1.415 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 42 Temperature: 1.350000 Total energy: -203.169867 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -203.169867 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -203.169867 (E_RNA) where: Base-Base interactions energy: -80.432 where: short stacking energy: -51.496 Base-Backbone interact. energy: 1.017 local terms energy: -123.755142 where: bonds (distance) C4'-P energy: -33.444 bonds (distance) P-C4' energy: -33.119 flat angles C4'-P-C4' energy: -32.155 flat angles P-C4'-P energy: -28.215 tors. eta vs tors. theta energy: 3.178 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 43 Temperature: 0.900000 Total energy: -684.700463 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -684.700463 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -684.700463 (E_RNA) where: Base-Base interactions energy: -453.214 where: short stacking energy: -202.904 Base-Backbone interact. energy: -2.506 local terms energy: -228.980653 where: bonds (distance) C4'-P energy: -34.060 bonds (distance) P-C4' energy: -43.778 flat angles C4'-P-C4' energy: -50.477 flat angles P-C4'-P energy: -35.898 tors. eta vs tors. theta energy: -64.768 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: 7 ===================================== Write number: 43 Temperature: 0.950000 Total energy: -665.468844 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -665.468844 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -665.468844 (E_RNA) where: Base-Base interactions energy: -457.603 where: short stacking energy: -195.513 Base-Backbone interact. energy: 0.036 local terms energy: -207.901644 where: bonds (distance) C4'-P energy: -32.568 bonds (distance) P-C4' energy: -39.894 flat angles C4'-P-C4' energy: -44.574 flat angles P-C4'-P energy: -30.526 tors. eta vs tors. theta energy: -60.340 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 43 Temperature: 1.000000 Total energy: -620.027889 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -620.027889 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -620.027889 (E_RNA) where: Base-Base interactions energy: -423.378 where: short stacking energy: -173.317 Base-Backbone interact. energy: 1.123 local terms energy: -197.772541 where: bonds (distance) C4'-P energy: -38.279 bonds (distance) P-C4' energy: -35.731 flat angles C4'-P-C4' energy: -41.797 flat angles P-C4'-P energy: -28.800 tors. eta vs tors. theta energy: -53.166 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: 4, replica: 6 ===================================== Write number: 43 Temperature: 1.050000 Total energy: -575.558353 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.558353 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.558353 (E_RNA) where: Base-Base interactions energy: -377.891 where: short stacking energy: -152.703 Base-Backbone interact. energy: 0.903 local terms energy: -198.570592 where: bonds (distance) C4'-P energy: -43.590 bonds (distance) P-C4' energy: -35.493 flat angles C4'-P-C4' energy: -41.111 flat angles P-C4'-P energy: -36.433 tors. eta vs tors. theta energy: -41.944 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 43 Temperature: 1.100000 Total energy: -553.073869 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.073869 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.073869 (E_RNA) where: Base-Base interactions energy: -359.809 where: short stacking energy: -176.489 Base-Backbone interact. energy: 1.441 local terms energy: -194.705718 where: bonds (distance) C4'-P energy: -33.971 bonds (distance) P-C4' energy: -40.637 flat angles C4'-P-C4' energy: -45.760 flat angles P-C4'-P energy: -24.086 tors. eta vs tors. theta energy: -50.252 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 43 Temperature: 1.150000 Total energy: -517.224504 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.224504 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.224504 (E_RNA) where: Base-Base interactions energy: -354.536 where: short stacking energy: -165.195 Base-Backbone interact. energy: -0.766 local terms energy: -161.921667 where: bonds (distance) C4'-P energy: -29.622 bonds (distance) P-C4' energy: -23.152 flat angles C4'-P-C4' energy: -40.303 flat angles P-C4'-P energy: -19.463 tors. eta vs tors. theta energy: -49.382 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: 9 ===================================== Write number: 43 Temperature: 1.200000 Total energy: -437.436242 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -437.436242 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -437.436242 (E_RNA) where: Base-Base interactions energy: -282.252 where: short stacking energy: -109.912 Base-Backbone interact. energy: 0.684 local terms energy: -155.867352 where: bonds (distance) C4'-P energy: -29.696 bonds (distance) P-C4' energy: -39.345 flat angles C4'-P-C4' energy: -28.713 flat angles P-C4'-P energy: -28.146 tors. eta vs tors. theta energy: -29.968 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: 5 ===================================== Write number: 43 Temperature: 1.250000 Total energy: -292.248034 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -292.248034 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -292.248034 (E_RNA) where: Base-Base interactions energy: -169.790 where: short stacking energy: -74.332 Base-Backbone interact. energy: -0.479 local terms energy: -121.979253 where: bonds (distance) C4'-P energy: -36.935 bonds (distance) P-C4' energy: -29.654 flat angles C4'-P-C4' energy: -35.120 flat angles P-C4'-P energy: -16.812 tors. eta vs tors. theta energy: -3.458 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 43 Temperature: 1.300000 Total energy: -282.424683 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -282.424683 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -282.424683 (E_RNA) where: Base-Base interactions energy: -153.446 where: short stacking energy: -88.235 Base-Backbone interact. energy: -0.449 local terms energy: -128.529922 where: bonds (distance) C4'-P energy: -37.463 bonds (distance) P-C4' energy: -26.492 flat angles C4'-P-C4' energy: -30.427 flat angles P-C4'-P energy: -20.485 tors. eta vs tors. theta energy: -13.663 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 43 Temperature: 1.350000 Total energy: -180.582105 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -180.582105 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -180.582105 (E_RNA) where: Base-Base interactions energy: -61.833 where: short stacking energy: -39.474 Base-Backbone interact. energy: 3.370 local terms energy: -122.118462 where: bonds (distance) C4'-P energy: -37.444 bonds (distance) P-C4' energy: -37.409 flat angles C4'-P-C4' energy: -26.475 flat angles P-C4'-P energy: -21.300 tors. eta vs tors. theta energy: 0.510 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 44 Temperature: 0.900000 Total energy: -672.273489 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -672.273489 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -672.273489 (E_RNA) where: Base-Base interactions energy: -450.263 where: short stacking energy: -197.580 Base-Backbone interact. energy: -0.791 local terms energy: -221.220000 where: bonds (distance) C4'-P energy: -43.462 bonds (distance) P-C4' energy: -41.356 flat angles C4'-P-C4' energy: -41.475 flat angles P-C4'-P energy: -33.576 tors. eta vs tors. theta energy: -61.351 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 44 Temperature: 0.950000 Total energy: -668.096755 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -668.096755 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -668.096755 (E_RNA) where: Base-Base interactions energy: -443.628 where: short stacking energy: -198.107 Base-Backbone interact. energy: -1.954 local terms energy: -222.514791 where: bonds (distance) C4'-P energy: -38.793 bonds (distance) P-C4' energy: -45.758 flat angles C4'-P-C4' energy: -42.724 flat angles P-C4'-P energy: -36.528 tors. eta vs tors. theta energy: -58.711 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: 3, replica: 1 ===================================== Write number: 44 Temperature: 1.000000 Total energy: -592.176672 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.176672 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.176672 (E_RNA) where: Base-Base interactions energy: -398.231 where: short stacking energy: -165.878 Base-Backbone interact. energy: -0.885 local terms energy: -193.059804 where: bonds (distance) C4'-P energy: -33.367 bonds (distance) P-C4' energy: -42.554 flat angles C4'-P-C4' energy: -41.891 flat angles P-C4'-P energy: -30.526 tors. eta vs tors. theta energy: -44.721 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 44 Temperature: 1.050000 Total energy: -571.930043 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.930043 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.930043 (E_RNA) where: Base-Base interactions energy: -372.523 where: short stacking energy: -181.674 Base-Backbone interact. energy: -1.772 local terms energy: -197.635030 where: bonds (distance) C4'-P energy: -35.814 bonds (distance) P-C4' energy: -44.192 flat angles C4'-P-C4' energy: -42.854 flat angles P-C4'-P energy: -27.646 tors. eta vs tors. theta energy: -47.128 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: 8 ===================================== Write number: 44 Temperature: 1.100000 Total energy: -559.213294 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.213294 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.213294 (E_RNA) where: Base-Base interactions energy: -358.825 where: short stacking energy: -169.532 Base-Backbone interact. energy: -0.960 local terms energy: -199.428937 where: bonds (distance) C4'-P energy: -36.720 bonds (distance) P-C4' energy: -36.218 flat angles C4'-P-C4' energy: -43.538 flat angles P-C4'-P energy: -26.691 tors. eta vs tors. theta energy: -56.262 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: 2 ===================================== Write number: 44 Temperature: 1.150000 Total energy: -517.802093 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.802093 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.802093 (E_RNA) where: Base-Base interactions energy: -346.438 where: short stacking energy: -149.265 Base-Backbone interact. energy: -0.368 local terms energy: -170.996382 where: bonds (distance) C4'-P energy: -32.994 bonds (distance) P-C4' energy: -37.628 flat angles C4'-P-C4' energy: -33.059 flat angles P-C4'-P energy: -21.955 tors. eta vs tors. theta energy: -45.361 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 44 Temperature: 1.200000 Total energy: -436.933503 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -436.933503 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -436.933503 (E_RNA) where: Base-Base interactions energy: -286.671 where: short stacking energy: -136.172 Base-Backbone interact. energy: -0.600 local terms energy: -149.662093 where: bonds (distance) C4'-P energy: -31.945 bonds (distance) P-C4' energy: -36.383 flat angles C4'-P-C4' energy: -28.696 flat angles P-C4'-P energy: -23.342 tors. eta vs tors. theta energy: -29.296 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 44 Temperature: 1.250000 Total energy: -307.338074 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -307.338074 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -307.338074 (E_RNA) where: Base-Base interactions energy: -177.456 where: short stacking energy: -100.155 Base-Backbone interact. energy: -0.174 local terms energy: -129.707632 where: bonds (distance) C4'-P energy: -39.732 bonds (distance) P-C4' energy: -33.700 flat angles C4'-P-C4' energy: -31.212 flat angles P-C4'-P energy: -14.805 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: 4 ===================================== Write number: 44 Temperature: 1.300000 Total energy: -287.688741 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -287.688741 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -287.688741 (E_RNA) where: Base-Base interactions energy: -147.941 where: short stacking energy: -83.560 Base-Backbone interact. energy: 0.102 local terms energy: -139.849476 where: bonds (distance) C4'-P energy: -39.665 bonds (distance) P-C4' energy: -41.604 flat angles C4'-P-C4' energy: -22.535 flat angles P-C4'-P energy: -23.229 tors. eta vs tors. theta energy: -12.816 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 44 Temperature: 1.350000 Total energy: -193.595576 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -193.595576 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -193.595576 (E_RNA) where: Base-Base interactions energy: -69.888 where: short stacking energy: -65.385 Base-Backbone interact. energy: -0.448 local terms energy: -123.260078 where: bonds (distance) C4'-P energy: -25.665 bonds (distance) P-C4' energy: -39.433 flat angles C4'-P-C4' energy: -29.391 flat angles P-C4'-P energy: -26.879 tors. eta vs tors. theta energy: -1.891 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 45 Temperature: 0.900000 Total energy: -682.475149 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -682.475149 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -682.475149 (E_RNA) where: Base-Base interactions energy: -464.283 where: short stacking energy: -212.084 Base-Backbone interact. energy: -0.909 local terms energy: -217.283329 where: bonds (distance) C4'-P energy: -41.437 bonds (distance) P-C4' energy: -42.237 flat angles C4'-P-C4' energy: -43.840 flat angles P-C4'-P energy: -30.402 tors. eta vs tors. theta energy: -59.367 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: 45 Temperature: 0.950000 Total energy: -657.190157 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -657.190157 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -657.190157 (E_RNA) where: Base-Base interactions energy: -445.899 where: short stacking energy: -191.622 Base-Backbone interact. energy: -0.108 local terms energy: -211.183796 where: bonds (distance) C4'-P energy: -34.855 bonds (distance) P-C4' energy: -39.165 flat angles C4'-P-C4' energy: -45.486 flat angles P-C4'-P energy: -35.894 tors. eta vs tors. theta energy: -55.784 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: 3, replica: 1 ===================================== Write number: 45 Temperature: 1.000000 Total energy: -566.929930 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.929930 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.929930 (E_RNA) where: Base-Base interactions energy: -372.480 where: short stacking energy: -160.003 Base-Backbone interact. energy: -2.506 local terms energy: -191.943721 where: bonds (distance) C4'-P energy: -38.674 bonds (distance) P-C4' energy: -41.290 flat angles C4'-P-C4' energy: -42.658 flat angles P-C4'-P energy: -30.336 tors. eta vs tors. theta energy: -38.985 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 45 Temperature: 1.050000 Total energy: -579.887527 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.887527 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.887527 (E_RNA) where: Base-Base interactions energy: -382.513 where: short stacking energy: -166.737 Base-Backbone interact. energy: -0.797 local terms energy: -196.577311 where: bonds (distance) C4'-P energy: -45.914 bonds (distance) P-C4' energy: -35.391 flat angles C4'-P-C4' energy: -35.507 flat angles P-C4'-P energy: -28.118 tors. eta vs tors. theta energy: -51.647 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 45 Temperature: 1.100000 Total energy: -544.962154 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.962154 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.962154 (E_RNA) where: Base-Base interactions energy: -353.859 where: short stacking energy: -158.371 Base-Backbone interact. energy: -2.841 local terms energy: -188.261738 where: bonds (distance) C4'-P energy: -28.579 bonds (distance) P-C4' energy: -40.699 flat angles C4'-P-C4' energy: -42.400 flat angles P-C4'-P energy: -26.554 tors. eta vs tors. theta energy: -50.031 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 45 Temperature: 1.150000 Total energy: -460.308417 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -460.308417 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -460.308417 (E_RNA) where: Base-Base interactions energy: -300.596 where: short stacking energy: -127.851 Base-Backbone interact. energy: -0.628 local terms energy: -159.084579 where: bonds (distance) C4'-P energy: -35.014 bonds (distance) P-C4' energy: -37.120 flat angles C4'-P-C4' energy: -41.384 flat angles P-C4'-P energy: -22.611 tors. eta vs tors. theta energy: -22.955 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: 2 ===================================== Write number: 45 Temperature: 1.200000 Total energy: -500.386883 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -500.386883 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.386883 (E_RNA) where: Base-Base interactions energy: -323.315 where: short stacking energy: -141.555 Base-Backbone interact. energy: 3.393 local terms energy: -180.464628 where: bonds (distance) C4'-P energy: -37.059 bonds (distance) P-C4' energy: -36.369 flat angles C4'-P-C4' energy: -42.017 flat angles P-C4'-P energy: -22.734 tors. eta vs tors. theta energy: -42.286 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 45 Temperature: 1.250000 Total energy: -354.328678 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -354.328678 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -354.328678 (E_RNA) where: Base-Base interactions energy: -199.822 where: short stacking energy: -114.596 Base-Backbone interact. energy: -0.816 local terms energy: -153.690388 where: bonds (distance) C4'-P energy: -32.248 bonds (distance) P-C4' energy: -41.472 flat angles C4'-P-C4' energy: -35.310 flat angles P-C4'-P energy: -12.672 tors. eta vs tors. theta energy: -31.988 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 45 Temperature: 1.300000 Total energy: -261.072704 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -261.072704 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -261.072704 (E_RNA) where: Base-Base interactions energy: -123.401 where: short stacking energy: -75.900 Base-Backbone interact. energy: -1.124 local terms energy: -136.547489 where: bonds (distance) C4'-P energy: -31.923 bonds (distance) P-C4' energy: -35.633 flat angles C4'-P-C4' energy: -33.152 flat angles P-C4'-P energy: -23.636 tors. eta vs tors. theta energy: -12.203 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: 10 ===================================== Write number: 45 Temperature: 1.350000 Total energy: -175.352814 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -175.352814 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -175.352814 (E_RNA) where: Base-Base interactions energy: -75.670 where: short stacking energy: -55.423 Base-Backbone interact. energy: 1.651 local terms energy: -101.334012 where: bonds (distance) C4'-P energy: -30.918 bonds (distance) P-C4' energy: -28.745 flat angles C4'-P-C4' energy: -32.223 flat angles P-C4'-P energy: -17.269 tors. eta vs tors. theta energy: 7.822 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: 1, replica: 7 ===================================== Write number: 46 Temperature: 0.900000 Total energy: -683.900154 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -683.900154 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -683.900154 (E_RNA) where: Base-Base interactions energy: -456.730 where: short stacking energy: -199.156 Base-Backbone interact. energy: -0.141 local terms energy: -227.028578 where: bonds (distance) C4'-P energy: -35.705 bonds (distance) P-C4' energy: -46.099 flat angles C4'-P-C4' energy: -46.116 flat angles P-C4'-P energy: -36.047 tors. eta vs tors. theta energy: -63.061 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 46 Temperature: 0.950000 Total energy: -650.114799 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -650.114799 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -650.114799 (E_RNA) where: Base-Base interactions energy: -444.070 where: short stacking energy: -195.729 Base-Backbone interact. energy: -1.200 local terms energy: -204.843818 where: bonds (distance) C4'-P energy: -34.262 bonds (distance) P-C4' energy: -36.733 flat angles C4'-P-C4' energy: -45.435 flat angles P-C4'-P energy: -34.051 tors. eta vs tors. theta energy: -54.363 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: 1 ===================================== Write number: 46 Temperature: 1.000000 Total energy: -598.913602 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.913602 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.913602 (E_RNA) where: Base-Base interactions energy: -411.042 where: short stacking energy: -162.077 Base-Backbone interact. energy: 0.605 local terms energy: -188.476483 where: bonds (distance) C4'-P energy: -34.001 bonds (distance) P-C4' energy: -40.226 flat angles C4'-P-C4' energy: -45.482 flat angles P-C4'-P energy: -23.082 tors. eta vs tors. theta energy: -45.685 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 46 Temperature: 1.050000 Total energy: -597.906557 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.906557 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.906557 (E_RNA) where: Base-Base interactions energy: -403.905 where: short stacking energy: -173.155 Base-Backbone interact. energy: -0.274 local terms energy: -193.727872 where: bonds (distance) C4'-P energy: -35.769 bonds (distance) P-C4' energy: -36.681 flat angles C4'-P-C4' energy: -42.586 flat angles P-C4'-P energy: -20.676 tors. eta vs tors. theta energy: -58.016 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 46 Temperature: 1.100000 Total energy: -562.334864 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.334864 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.334864 (E_RNA) where: Base-Base interactions energy: -382.748 where: short stacking energy: -170.145 Base-Backbone interact. energy: -0.456 local terms energy: -179.131562 where: bonds (distance) C4'-P energy: -36.075 bonds (distance) P-C4' energy: -43.344 flat angles C4'-P-C4' energy: -34.537 flat angles P-C4'-P energy: -16.842 tors. eta vs tors. theta energy: -48.333 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: 6, replica: 9 ===================================== Write number: 46 Temperature: 1.150000 Total energy: -459.031871 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -459.031871 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -459.031871 (E_RNA) where: Base-Base interactions energy: -298.689 where: short stacking energy: -144.317 Base-Backbone interact. energy: -1.655 local terms energy: -158.688390 where: bonds (distance) C4'-P energy: -35.657 bonds (distance) P-C4' energy: -36.872 flat angles C4'-P-C4' energy: -31.327 flat angles P-C4'-P energy: -32.583 tors. eta vs tors. theta energy: -22.249 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 46 Temperature: 1.200000 Total energy: -476.188276 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -476.188276 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -476.188276 (E_RNA) where: Base-Base interactions energy: -324.750 where: short stacking energy: -124.894 Base-Backbone interact. energy: 2.106 local terms energy: -153.543796 where: bonds (distance) C4'-P energy: -26.693 bonds (distance) P-C4' energy: -33.250 flat angles C4'-P-C4' energy: -39.647 flat angles P-C4'-P energy: -23.134 tors. eta vs tors. theta energy: -30.820 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: 8, replica: 4 ===================================== Write number: 46 Temperature: 1.250000 Total energy: -320.411336 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -320.411336 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -320.411336 (E_RNA) where: Base-Base interactions energy: -175.071 where: short stacking energy: -106.142 Base-Backbone interact. energy: -1.105 local terms energy: -144.235621 where: bonds (distance) C4'-P energy: -35.517 bonds (distance) P-C4' energy: -32.729 flat angles C4'-P-C4' energy: -27.759 flat angles P-C4'-P energy: -20.737 tors. eta vs tors. theta energy: -27.493 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: 9, replica: 5 ===================================== Write number: 46 Temperature: 1.300000 Total energy: -249.304266 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -249.304266 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -249.304266 (E_RNA) where: Base-Base interactions energy: -135.674 where: short stacking energy: -76.283 Base-Backbone interact. energy: -0.795 local terms energy: -112.835503 where: bonds (distance) C4'-P energy: -33.332 bonds (distance) P-C4' energy: -21.820 flat angles C4'-P-C4' energy: -36.076 flat angles P-C4'-P energy: -16.296 tors. eta vs tors. theta energy: -5.311 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 46 Temperature: 1.350000 Total energy: -198.733303 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -198.733303 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -198.733303 (E_RNA) where: Base-Base interactions energy: -72.298 where: short stacking energy: -55.238 Base-Backbone interact. energy: -0.454 local terms energy: -125.981581 where: bonds (distance) C4'-P energy: -41.290 bonds (distance) P-C4' energy: -28.951 flat angles C4'-P-C4' energy: -31.748 flat angles P-C4'-P energy: -20.533 tors. eta vs tors. theta energy: -3.459 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 47 Temperature: 0.900000 Total energy: -684.299525 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -684.299525 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -684.299525 (E_RNA) where: Base-Base interactions energy: -455.627 where: short stacking energy: -206.245 Base-Backbone interact. energy: -0.156 local terms energy: -228.515891 where: bonds (distance) C4'-P energy: -39.651 bonds (distance) P-C4' energy: -43.196 flat angles C4'-P-C4' energy: -45.947 flat angles P-C4'-P energy: -34.279 tors. eta vs tors. theta energy: -65.443 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: 2, replica: 3 ===================================== Write number: 47 Temperature: 0.950000 Total energy: -669.212095 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -669.212095 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -669.212095 (E_RNA) where: Base-Base interactions energy: -447.582 where: short stacking energy: -197.804 Base-Backbone interact. energy: -3.426 local terms energy: -218.203920 where: bonds (distance) C4'-P energy: -40.186 bonds (distance) P-C4' energy: -41.404 flat angles C4'-P-C4' energy: -46.393 flat angles P-C4'-P energy: -32.660 tors. eta vs tors. theta energy: -57.562 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: 1 ===================================== Write number: 47 Temperature: 1.000000 Total energy: -579.971668 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.971668 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.971668 (E_RNA) where: Base-Base interactions energy: -384.490 where: short stacking energy: -165.141 Base-Backbone interact. energy: 0.186 local terms energy: -195.667812 where: bonds (distance) C4'-P energy: -41.221 bonds (distance) P-C4' energy: -38.736 flat angles C4'-P-C4' energy: -44.348 flat angles P-C4'-P energy: -28.949 tors. eta vs tors. theta energy: -42.414 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: 4, replica: 6 ===================================== Write number: 47 Temperature: 1.050000 Total energy: -584.338460 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.338460 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.338460 (E_RNA) where: Base-Base interactions energy: -388.677 where: short stacking energy: -172.527 Base-Backbone interact. energy: -0.726 local terms energy: -194.935818 where: bonds (distance) C4'-P energy: -44.429 bonds (distance) P-C4' energy: -34.122 flat angles C4'-P-C4' energy: -43.489 flat angles P-C4'-P energy: -28.873 tors. eta vs tors. theta energy: -44.024 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 47 Temperature: 1.100000 Total energy: -577.716151 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.716151 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.716151 (E_RNA) where: Base-Base interactions energy: -391.463 where: short stacking energy: -196.795 Base-Backbone interact. energy: -0.569 local terms energy: -185.684656 where: bonds (distance) C4'-P energy: -29.930 bonds (distance) P-C4' energy: -36.557 flat angles C4'-P-C4' energy: -40.402 flat angles P-C4'-P energy: -21.246 tors. eta vs tors. theta energy: -57.549 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: 6, replica: 9 ===================================== Write number: 47 Temperature: 1.150000 Total energy: -443.741028 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -443.741028 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -443.741028 (E_RNA) where: Base-Base interactions energy: -271.046 where: short stacking energy: -133.288 Base-Backbone interact. energy: -1.349 local terms energy: -171.345799 where: bonds (distance) C4'-P energy: -33.657 bonds (distance) P-C4' energy: -42.299 flat angles C4'-P-C4' energy: -39.416 flat angles P-C4'-P energy: -25.312 tors. eta vs tors. theta energy: -30.663 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 47 Temperature: 1.200000 Total energy: -460.870716 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -460.870716 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -460.870716 (E_RNA) where: Base-Base interactions energy: -303.202 where: short stacking energy: -127.750 Base-Backbone interact. energy: -0.355 local terms energy: -157.313814 where: bonds (distance) C4'-P energy: -33.653 bonds (distance) P-C4' energy: -32.485 flat angles C4'-P-C4' energy: -38.731 flat angles P-C4'-P energy: -17.938 tors. eta vs tors. theta energy: -34.507 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: 8, replica: 4 ===================================== Write number: 47 Temperature: 1.250000 Total energy: -329.797452 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -329.797452 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -329.797452 (E_RNA) where: Base-Base interactions energy: -197.712 where: short stacking energy: -106.529 Base-Backbone interact. energy: -0.742 local terms energy: -131.343201 where: bonds (distance) C4'-P energy: -21.236 bonds (distance) P-C4' energy: -26.583 flat angles C4'-P-C4' energy: -38.670 flat angles P-C4'-P energy: -28.416 tors. eta vs tors. theta energy: -16.438 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: 5 ===================================== Write number: 47 Temperature: 1.300000 Total energy: -199.531343 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -199.531343 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -199.531343 (E_RNA) where: Base-Base interactions energy: -75.338 where: short stacking energy: -63.829 Base-Backbone interact. energy: 4.077 local terms energy: -128.270385 where: bonds (distance) C4'-P energy: -27.850 bonds (distance) P-C4' energy: -40.229 flat angles C4'-P-C4' energy: -36.279 flat angles P-C4'-P energy: -21.848 tors. eta vs tors. theta energy: -2.064 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 47 Temperature: 1.350000 Total energy: -194.307601 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -194.307601 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -194.307601 (E_RNA) where: Base-Base interactions energy: -82.725 where: short stacking energy: -65.898 Base-Backbone interact. energy: -0.544 local terms energy: -111.038634 where: bonds (distance) C4'-P energy: -30.617 bonds (distance) P-C4' energy: -27.795 flat angles C4'-P-C4' energy: -33.230 flat angles P-C4'-P energy: -8.586 tors. eta vs tors. theta energy: -10.810 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: 3 ===================================== Write number: 48 Temperature: 0.900000 Total energy: -676.294518 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -676.294518 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -676.294518 (E_RNA) where: Base-Base interactions energy: -458.963 where: short stacking energy: -202.006 Base-Backbone interact. energy: -0.625 local terms energy: -216.705735 where: bonds (distance) C4'-P energy: -35.709 bonds (distance) P-C4' energy: -40.556 flat angles C4'-P-C4' energy: -44.848 flat angles P-C4'-P energy: -36.274 tors. eta vs tors. theta energy: -59.319 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: 7 ===================================== Write number: 48 Temperature: 0.950000 Total energy: -665.434607 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -665.434607 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -665.434607 (E_RNA) where: Base-Base interactions energy: -458.971 where: short stacking energy: -202.619 Base-Backbone interact. energy: -1.773 local terms energy: -204.690959 where: bonds (distance) C4'-P energy: -33.805 bonds (distance) P-C4' energy: -38.177 flat angles C4'-P-C4' energy: -45.938 flat angles P-C4'-P energy: -27.729 tors. eta vs tors. theta energy: -59.042 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 48 Temperature: 1.000000 Total energy: -571.522141 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.522141 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.522141 (E_RNA) where: Base-Base interactions energy: -376.511 where: short stacking energy: -180.460 Base-Backbone interact. energy: -0.174 local terms energy: -194.836627 where: bonds (distance) C4'-P energy: -26.647 bonds (distance) P-C4' energy: -42.293 flat angles C4'-P-C4' energy: -37.689 flat angles P-C4'-P energy: -38.524 tors. eta vs tors. theta energy: -49.684 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 48 Temperature: 1.050000 Total energy: -589.784947 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.784947 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.784947 (E_RNA) where: Base-Base interactions energy: -410.631 where: short stacking energy: -166.068 Base-Backbone interact. energy: -1.546 local terms energy: -177.607723 where: bonds (distance) C4'-P energy: -34.050 bonds (distance) P-C4' energy: -29.801 flat angles C4'-P-C4' energy: -42.236 flat angles P-C4'-P energy: -23.600 tors. eta vs tors. theta energy: -47.921 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: 8 ===================================== Write number: 48 Temperature: 1.100000 Total energy: -536.537413 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.537413 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.537413 (E_RNA) where: Base-Base interactions energy: -350.073 where: short stacking energy: -156.887 Base-Backbone interact. energy: -2.475 local terms energy: -183.990334 where: bonds (distance) C4'-P energy: -33.190 bonds (distance) P-C4' energy: -36.794 flat angles C4'-P-C4' energy: -40.645 flat angles P-C4'-P energy: -30.692 tors. eta vs tors. theta energy: -42.670 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: 6, replica: 9 ===================================== Write number: 48 Temperature: 1.150000 Total energy: -449.157195 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -449.157195 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -449.157195 (E_RNA) where: Base-Base interactions energy: -273.909 where: short stacking energy: -147.315 Base-Backbone interact. energy: -0.263 local terms energy: -174.985217 where: bonds (distance) C4'-P energy: -39.549 bonds (distance) P-C4' energy: -30.075 flat angles C4'-P-C4' energy: -39.562 flat angles P-C4'-P energy: -24.969 tors. eta vs tors. theta energy: -40.829 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: 7, replica: 2 ===================================== Write number: 48 Temperature: 1.200000 Total energy: -464.269699 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -464.269699 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -464.269699 (E_RNA) where: Base-Base interactions energy: -296.938 where: short stacking energy: -138.533 Base-Backbone interact. energy: -0.252 local terms energy: -167.078942 where: bonds (distance) C4'-P energy: -31.287 bonds (distance) P-C4' energy: -32.974 flat angles C4'-P-C4' energy: -33.344 flat angles P-C4'-P energy: -26.952 tors. eta vs tors. theta energy: -42.522 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 48 Temperature: 1.250000 Total energy: -319.695982 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -319.695982 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -319.695982 (E_RNA) where: Base-Base interactions energy: -198.002 where: short stacking energy: -98.994 Base-Backbone interact. energy: -1.309 local terms energy: -120.385477 where: bonds (distance) C4'-P energy: -24.997 bonds (distance) P-C4' energy: -36.545 flat angles C4'-P-C4' energy: -30.174 flat angles P-C4'-P energy: -16.783 tors. eta vs tors. theta energy: -11.887 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: 9, replica: 10 ===================================== Write number: 48 Temperature: 1.300000 Total energy: -207.036103 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -207.036103 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -207.036103 (E_RNA) where: Base-Base interactions energy: -90.892 where: short stacking energy: -67.754 Base-Backbone interact. energy: -0.368 local terms energy: -115.776529 where: bonds (distance) C4'-P energy: -29.914 bonds (distance) P-C4' energy: -37.182 flat angles C4'-P-C4' energy: -29.942 flat angles P-C4'-P energy: -18.365 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: 10, replica: 5 ===================================== Write number: 48 Temperature: 1.350000 Total energy: -178.596460 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -178.596460 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -178.596460 (E_RNA) where: Base-Base interactions energy: -69.350 where: short stacking energy: -53.367 Base-Backbone interact. energy: 1.221 local terms energy: -110.467314 where: bonds (distance) C4'-P energy: -32.459 bonds (distance) P-C4' energy: -37.657 flat angles C4'-P-C4' energy: -31.705 flat angles P-C4'-P energy: -14.110 tors. eta vs tors. theta energy: 5.464 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: 3 ===================================== Write number: 49 Temperature: 0.900000 Total energy: -676.563174 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -676.563174 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -676.563174 (E_RNA) where: Base-Base interactions energy: -451.035 where: short stacking energy: -202.266 Base-Backbone interact. energy: -0.939 local terms energy: -224.589395 where: bonds (distance) C4'-P energy: -41.680 bonds (distance) P-C4' energy: -44.711 flat angles C4'-P-C4' energy: -48.437 flat angles P-C4'-P energy: -29.422 tors. eta vs tors. theta energy: -60.340 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: 2, replica: 7 ===================================== Write number: 49 Temperature: 0.950000 Total energy: -677.852717 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -677.852717 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -677.852717 (E_RNA) where: Base-Base interactions energy: -457.599 where: short stacking energy: -205.229 Base-Backbone interact. energy: -0.295 local terms energy: -219.958826 where: bonds (distance) C4'-P energy: -33.831 bonds (distance) P-C4' energy: -40.565 flat angles C4'-P-C4' energy: -46.868 flat angles P-C4'-P energy: -34.392 tors. eta vs tors. theta energy: -64.303 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 49 Temperature: 1.000000 Total energy: -576.342444 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.342444 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.342444 (E_RNA) where: Base-Base interactions energy: -387.342 where: short stacking energy: -169.891 Base-Backbone interact. energy: 2.054 local terms energy: -191.054608 where: bonds (distance) C4'-P energy: -38.745 bonds (distance) P-C4' energy: -39.307 flat angles C4'-P-C4' energy: -35.895 flat angles P-C4'-P energy: -32.479 tors. eta vs tors. theta energy: -44.628 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 49 Temperature: 1.050000 Total energy: -574.010173 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.010173 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.010173 (E_RNA) where: Base-Base interactions energy: -384.061 where: short stacking energy: -168.295 Base-Backbone interact. energy: 1.530 local terms energy: -191.479376 where: bonds (distance) C4'-P energy: -35.044 bonds (distance) P-C4' energy: -36.595 flat angles C4'-P-C4' energy: -47.200 flat angles P-C4'-P energy: -28.382 tors. eta vs tors. theta energy: -44.259 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 49 Temperature: 1.100000 Total energy: -538.943072 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.943072 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.943072 (E_RNA) where: Base-Base interactions energy: -355.483 where: short stacking energy: -175.251 Base-Backbone interact. energy: -0.157 local terms energy: -183.302568 where: bonds (distance) C4'-P energy: -29.682 bonds (distance) P-C4' energy: -35.265 flat angles C4'-P-C4' energy: -47.623 flat angles P-C4'-P energy: -26.047 tors. eta vs tors. theta energy: -44.684 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: 2 ===================================== Write number: 49 Temperature: 1.150000 Total energy: -483.702671 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -483.702671 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -483.702671 (E_RNA) where: Base-Base interactions energy: -318.179 where: short stacking energy: -131.809 Base-Backbone interact. energy: -0.326 local terms energy: -165.198213 where: bonds (distance) C4'-P energy: -30.498 bonds (distance) P-C4' energy: -35.861 flat angles C4'-P-C4' energy: -34.430 flat angles P-C4'-P energy: -27.416 tors. eta vs tors. theta energy: -36.993 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 49 Temperature: 1.200000 Total energy: -432.994306 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -432.994306 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -432.994306 (E_RNA) where: Base-Base interactions energy: -273.862 where: short stacking energy: -128.713 Base-Backbone interact. energy: -0.644 local terms energy: -158.487950 where: bonds (distance) C4'-P energy: -34.146 bonds (distance) P-C4' energy: -43.238 flat angles C4'-P-C4' energy: -30.812 flat angles P-C4'-P energy: -16.636 tors. eta vs tors. theta energy: -33.656 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 49 Temperature: 1.250000 Total energy: -335.679257 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -335.679257 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -335.679257 (E_RNA) where: Base-Base interactions energy: -179.238 where: short stacking energy: -99.568 Base-Backbone interact. energy: -0.681 local terms energy: -155.760068 where: bonds (distance) C4'-P energy: -39.155 bonds (distance) P-C4' energy: -34.723 flat angles C4'-P-C4' energy: -39.310 flat angles P-C4'-P energy: -21.666 tors. eta vs tors. theta energy: -20.906 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: 9, replica: 10 ===================================== Write number: 49 Temperature: 1.300000 Total energy: -193.205891 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -193.205891 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -193.205891 (E_RNA) where: Base-Base interactions energy: -80.824 where: short stacking energy: -56.714 Base-Backbone interact. energy: 0.184 local terms energy: -112.566291 where: bonds (distance) C4'-P energy: -39.846 bonds (distance) P-C4' energy: -36.376 flat angles C4'-P-C4' energy: -26.273 flat angles P-C4'-P energy: -12.313 tors. eta vs tors. theta energy: 2.241 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: 10, replica: 5 ===================================== Write number: 49 Temperature: 1.350000 Total energy: -177.003619 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -177.003619 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -177.003619 (E_RNA) where: Base-Base interactions energy: -70.601 where: short stacking energy: -57.162 Base-Backbone interact. energy: 0.041 local terms energy: -106.443515 where: bonds (distance) C4'-P energy: -31.729 bonds (distance) P-C4' energy: -27.556 flat angles C4'-P-C4' energy: -37.129 flat angles P-C4'-P energy: -13.636 tors. eta vs tors. theta energy: 3.606 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 50 Temperature: 0.900000 Total energy: -691.984411 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -691.984411 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -691.984411 (E_RNA) where: Base-Base interactions energy: -465.458 where: short stacking energy: -218.745 Base-Backbone interact. energy: -0.858 local terms energy: -225.668457 where: bonds (distance) C4'-P energy: -45.979 bonds (distance) P-C4' energy: -42.697 flat angles C4'-P-C4' energy: -42.931 flat angles P-C4'-P energy: -31.433 tors. eta vs tors. theta energy: -62.628 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 50 Temperature: 0.950000 Total energy: -677.457856 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -677.457856 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -677.457856 (E_RNA) where: Base-Base interactions energy: -458.513 where: short stacking energy: -210.555 Base-Backbone interact. energy: -0.307 local terms energy: -218.637971 where: bonds (distance) C4'-P energy: -40.752 bonds (distance) P-C4' energy: -33.764 flat angles C4'-P-C4' energy: -44.571 flat angles P-C4'-P energy: -36.452 tors. eta vs tors. theta energy: -63.099 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 50 Temperature: 1.000000 Total energy: -559.661261 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.661261 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.661261 (E_RNA) where: Base-Base interactions energy: -373.154 where: short stacking energy: -154.381 Base-Backbone interact. energy: -0.928 local terms energy: -185.579559 where: bonds (distance) C4'-P energy: -47.840 bonds (distance) P-C4' energy: -35.172 flat angles C4'-P-C4' energy: -39.647 flat angles P-C4'-P energy: -26.660 tors. eta vs tors. theta energy: -36.261 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: 4, replica: 1 ===================================== Write number: 50 Temperature: 1.050000 Total energy: -545.886137 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.886137 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.886137 (E_RNA) where: Base-Base interactions energy: -358.866 where: short stacking energy: -160.004 Base-Backbone interact. energy: -1.137 local terms energy: -185.883031 where: bonds (distance) C4'-P energy: -30.291 bonds (distance) P-C4' energy: -40.328 flat angles C4'-P-C4' energy: -36.928 flat angles P-C4'-P energy: -29.537 tors. eta vs tors. theta energy: -48.799 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 50 Temperature: 1.100000 Total energy: -516.192118 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.192118 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.192118 (E_RNA) where: Base-Base interactions energy: -328.233 where: short stacking energy: -151.024 Base-Backbone interact. energy: -0.068 local terms energy: -187.890206 where: bonds (distance) C4'-P energy: -37.892 bonds (distance) P-C4' energy: -39.574 flat angles C4'-P-C4' energy: -37.605 flat angles P-C4'-P energy: -23.194 tors. eta vs tors. theta energy: -49.624 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: 6, replica: 8 ===================================== Write number: 50 Temperature: 1.150000 Total energy: -481.891056 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -481.891056 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -481.891056 (E_RNA) where: Base-Base interactions energy: -317.859 where: short stacking energy: -158.612 Base-Backbone interact. energy: -0.347 local terms energy: -163.685100 where: bonds (distance) C4'-P energy: -28.565 bonds (distance) P-C4' energy: -39.054 flat angles C4'-P-C4' energy: -38.492 flat angles P-C4'-P energy: -16.379 tors. eta vs tors. theta energy: -41.196 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 50 Temperature: 1.200000 Total energy: -417.038242 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -417.038242 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -417.038242 (E_RNA) where: Base-Base interactions energy: -264.459 where: short stacking energy: -121.029 Base-Backbone interact. energy: -1.802 local terms energy: -150.776573 where: bonds (distance) C4'-P energy: -35.280 bonds (distance) P-C4' energy: -33.527 flat angles C4'-P-C4' energy: -39.173 flat angles P-C4'-P energy: -22.457 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: 8, replica: 4 ===================================== Write number: 50 Temperature: 1.250000 Total energy: -343.004258 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -343.004258 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -343.004258 (E_RNA) where: Base-Base interactions energy: -194.538 where: short stacking energy: -107.529 Base-Backbone interact. energy: -0.382 local terms energy: -148.083781 where: bonds (distance) C4'-P energy: -42.744 bonds (distance) P-C4' energy: -34.842 flat angles C4'-P-C4' energy: -24.559 flat angles P-C4'-P energy: -24.554 tors. eta vs tors. theta energy: -21.385 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: 9, replica: 10 ===================================== Write number: 50 Temperature: 1.300000 Total energy: -189.076472 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -189.076472 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -189.076472 (E_RNA) where: Base-Base interactions energy: -71.404 where: short stacking energy: -63.703 Base-Backbone interact. energy: -0.487 local terms energy: -117.185129 where: bonds (distance) C4'-P energy: -35.971 bonds (distance) P-C4' energy: -38.092 flat angles C4'-P-C4' energy: -25.094 flat angles P-C4'-P energy: -14.845 tors. eta vs tors. theta energy: -3.183 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 50 Temperature: 1.350000 Total energy: -181.919270 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -181.919270 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -181.919270 (E_RNA) where: Base-Base interactions energy: -67.694 where: short stacking energy: -67.281 Base-Backbone interact. energy: 1.989 local terms energy: -116.214788 where: bonds (distance) C4'-P energy: -27.581 bonds (distance) P-C4' energy: -33.922 flat angles C4'-P-C4' energy: -30.809 flat angles P-C4'-P energy: -23.706 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: 1, replica: 3 ===================================== Write number: 51 Temperature: 0.900000 Total energy: -683.582481 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -683.582481 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -683.582481 (E_RNA) where: Base-Base interactions energy: -452.216 where: short stacking energy: -208.464 Base-Backbone interact. energy: 1.073 local terms energy: -232.440016 where: bonds (distance) C4'-P energy: -39.779 bonds (distance) P-C4' energy: -42.010 flat angles C4'-P-C4' energy: -46.293 flat angles P-C4'-P energy: -38.627 tors. eta vs tors. theta energy: -65.730 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 51 Temperature: 0.950000 Total energy: -666.238280 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -666.238280 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -666.238280 (E_RNA) where: Base-Base interactions energy: -454.898 where: short stacking energy: -189.051 Base-Backbone interact. energy: -0.107 local terms energy: -211.233932 where: bonds (distance) C4'-P energy: -41.188 bonds (distance) P-C4' energy: -39.599 flat angles C4'-P-C4' energy: -43.098 flat angles P-C4'-P energy: -26.192 tors. eta vs tors. theta energy: -61.158 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 51 Temperature: 1.000000 Total energy: -568.489047 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.489047 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.489047 (E_RNA) where: Base-Base interactions energy: -374.617 where: short stacking energy: -190.772 Base-Backbone interact. energy: 0.062 local terms energy: -193.934513 where: bonds (distance) C4'-P energy: -37.362 bonds (distance) P-C4' energy: -47.594 flat angles C4'-P-C4' energy: -39.778 flat angles P-C4'-P energy: -25.466 tors. eta vs tors. theta energy: -43.735 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: 4, replica: 2 ===================================== Write number: 51 Temperature: 1.050000 Total energy: -543.066643 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.066643 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.066643 (E_RNA) where: Base-Base interactions energy: -340.625 where: short stacking energy: -168.522 Base-Backbone interact. energy: 0.553 local terms energy: -202.994995 where: bonds (distance) C4'-P energy: -43.480 bonds (distance) P-C4' energy: -42.766 flat angles C4'-P-C4' energy: -40.958 flat angles P-C4'-P energy: -28.583 tors. eta vs tors. theta energy: -47.209 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 51 Temperature: 1.100000 Total energy: -535.763046 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.763046 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.763046 (E_RNA) where: Base-Base interactions energy: -367.343 where: short stacking energy: -158.829 Base-Backbone interact. energy: 0.031 local terms energy: -168.451193 where: bonds (distance) C4'-P energy: -30.373 bonds (distance) P-C4' energy: -33.572 flat angles C4'-P-C4' energy: -40.532 flat angles P-C4'-P energy: -19.608 tors. eta vs tors. theta energy: -44.366 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: 8 ===================================== Write number: 51 Temperature: 1.150000 Total energy: -519.792165 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.792165 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.792165 (E_RNA) where: Base-Base interactions energy: -345.828 where: short stacking energy: -154.972 Base-Backbone interact. energy: -0.173 local terms energy: -173.790598 where: bonds (distance) C4'-P energy: -32.086 bonds (distance) P-C4' energy: -36.598 flat angles C4'-P-C4' energy: -38.513 flat angles P-C4'-P energy: -20.718 tors. eta vs tors. theta energy: -45.875 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: 9 ===================================== Write number: 51 Temperature: 1.200000 Total energy: -420.237829 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -420.237829 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -420.237829 (E_RNA) where: Base-Base interactions energy: -259.871 where: short stacking energy: -130.471 Base-Backbone interact. energy: -1.088 local terms energy: -159.278898 where: bonds (distance) C4'-P energy: -41.720 bonds (distance) P-C4' energy: -31.042 flat angles C4'-P-C4' energy: -38.021 flat angles P-C4'-P energy: -23.093 tors. eta vs tors. theta energy: -25.403 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: 8, replica: 10 ===================================== Write number: 51 Temperature: 1.250000 Total energy: -237.081724 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -237.081724 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -237.081724 (E_RNA) where: Base-Base interactions energy: -96.211 where: short stacking energy: -72.454 Base-Backbone interact. energy: -0.241 local terms energy: -140.629325 where: bonds (distance) C4'-P energy: -32.969 bonds (distance) P-C4' energy: -38.870 flat angles C4'-P-C4' energy: -32.839 flat angles P-C4'-P energy: -22.713 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: 9, replica: 4 ===================================== Write number: 51 Temperature: 1.300000 Total energy: -309.447371 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -309.447371 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -309.447371 (E_RNA) where: Base-Base interactions energy: -163.483 where: short stacking energy: -95.760 Base-Backbone interact. energy: 0.910 local terms energy: -146.874936 where: bonds (distance) C4'-P energy: -39.911 bonds (distance) P-C4' energy: -33.535 flat angles C4'-P-C4' energy: -39.555 flat angles P-C4'-P energy: -21.098 tors. eta vs tors. theta energy: -12.776 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 51 Temperature: 1.350000 Total energy: -197.243184 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -197.243184 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -197.243184 (E_RNA) where: Base-Base interactions energy: -70.232 where: short stacking energy: -46.776 Base-Backbone interact. energy: -1.446 local terms energy: -125.565227 where: bonds (distance) C4'-P energy: -32.697 bonds (distance) P-C4' energy: -43.066 flat angles C4'-P-C4' energy: -35.006 flat angles P-C4'-P energy: -18.863 tors. eta vs tors. theta energy: 4.066 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 52 Temperature: 0.900000 Total energy: -672.413831 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -672.413831 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -672.413831 (E_RNA) where: Base-Base interactions energy: -454.326 where: short stacking energy: -202.622 Base-Backbone interact. energy: -0.452 local terms energy: -217.635334 where: bonds (distance) C4'-P energy: -44.776 bonds (distance) P-C4' energy: -34.306 flat angles C4'-P-C4' energy: -44.869 flat angles P-C4'-P energy: -30.558 tors. eta vs tors. theta energy: -63.127 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: 2, replica: 3 ===================================== Write number: 52 Temperature: 0.950000 Total energy: -669.838400 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -669.838400 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -669.838400 (E_RNA) where: Base-Base interactions energy: -443.246 where: short stacking energy: -198.626 Base-Backbone interact. energy: 0.985 local terms energy: -227.578225 where: bonds (distance) C4'-P energy: -40.420 bonds (distance) P-C4' energy: -39.088 flat angles C4'-P-C4' energy: -46.150 flat angles P-C4'-P energy: -37.117 tors. eta vs tors. theta energy: -64.804 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 52 Temperature: 1.000000 Total energy: -557.618091 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.618091 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.618091 (E_RNA) where: Base-Base interactions energy: -360.662 where: short stacking energy: -162.061 Base-Backbone interact. energy: -1.913 local terms energy: -195.043494 where: bonds (distance) C4'-P energy: -38.260 bonds (distance) P-C4' energy: -38.853 flat angles C4'-P-C4' energy: -44.414 flat angles P-C4'-P energy: -24.810 tors. eta vs tors. theta energy: -48.706 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 52 Temperature: 1.050000 Total energy: -573.990873 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.990873 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.990873 (E_RNA) where: Base-Base interactions energy: -372.092 where: short stacking energy: -180.192 Base-Backbone interact. energy: -0.009 local terms energy: -201.890336 where: bonds (distance) C4'-P energy: -32.233 bonds (distance) P-C4' energy: -42.161 flat angles C4'-P-C4' energy: -41.233 flat angles P-C4'-P energy: -34.825 tors. eta vs tors. theta energy: -51.438 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: 8 ===================================== Write number: 52 Temperature: 1.100000 Total energy: -537.968457 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.968457 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.968457 (E_RNA) where: Base-Base interactions energy: -354.454 where: short stacking energy: -154.527 Base-Backbone interact. energy: -0.379 local terms energy: -183.134594 where: bonds (distance) C4'-P energy: -36.031 bonds (distance) P-C4' energy: -37.237 flat angles C4'-P-C4' energy: -35.891 flat angles P-C4'-P energy: -29.435 tors. eta vs tors. theta energy: -44.540 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: 1 ===================================== Write number: 52 Temperature: 1.150000 Total energy: -506.898777 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -506.898777 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.898777 (E_RNA) where: Base-Base interactions energy: -335.281 where: short stacking energy: -145.411 Base-Backbone interact. energy: -0.789 local terms energy: -170.827881 where: bonds (distance) C4'-P energy: -41.010 bonds (distance) P-C4' energy: -27.935 flat angles C4'-P-C4' energy: -35.469 flat angles P-C4'-P energy: -29.731 tors. eta vs tors. theta energy: -36.682 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 52 Temperature: 1.200000 Total energy: -415.094071 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -415.094071 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -415.094071 (E_RNA) where: Base-Base interactions energy: -271.709 where: short stacking energy: -139.656 Base-Backbone interact. energy: -0.693 local terms energy: -142.691575 where: bonds (distance) C4'-P energy: -38.134 bonds (distance) P-C4' energy: -28.037 flat angles C4'-P-C4' energy: -40.101 flat angles P-C4'-P energy: -15.721 tors. eta vs tors. theta energy: -20.698 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 52 Temperature: 1.250000 Total energy: -240.368536 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -240.368536 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -240.368536 (E_RNA) where: Base-Base interactions energy: -113.949 where: short stacking energy: -85.057 Base-Backbone interact. energy: 4.083 local terms energy: -130.502507 where: bonds (distance) C4'-P energy: -37.062 bonds (distance) P-C4' energy: -39.490 flat angles C4'-P-C4' energy: -30.945 flat angles P-C4'-P energy: -14.657 tors. eta vs tors. theta energy: -8.349 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 52 Temperature: 1.300000 Total energy: -309.437887 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -309.437887 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -309.437887 (E_RNA) where: Base-Base interactions energy: -178.325 where: short stacking energy: -100.971 Base-Backbone interact. energy: -1.030 local terms energy: -130.082572 where: bonds (distance) C4'-P energy: -32.857 bonds (distance) P-C4' energy: -31.505 flat angles C4'-P-C4' energy: -35.027 flat angles P-C4'-P energy: -19.045 tors. eta vs tors. theta energy: -11.648 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: 52 Temperature: 1.350000 Total energy: -185.268046 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -185.268046 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -185.268046 (E_RNA) where: Base-Base interactions energy: -65.594 where: short stacking energy: -54.158 Base-Backbone interact. energy: -0.576 local terms energy: -119.098324 where: bonds (distance) C4'-P energy: -36.197 bonds (distance) P-C4' energy: -35.112 flat angles C4'-P-C4' energy: -27.501 flat angles P-C4'-P energy: -23.839 tors. eta vs tors. theta energy: 3.550 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: 7 ===================================== Write number: 53 Temperature: 0.900000 Total energy: -659.595661 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -659.595661 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -659.595661 (E_RNA) where: Base-Base interactions energy: -450.127 where: short stacking energy: -207.776 Base-Backbone interact. energy: -0.097 local terms energy: -209.371400 where: bonds (distance) C4'-P energy: -38.859 bonds (distance) P-C4' energy: -38.665 flat angles C4'-P-C4' energy: -44.094 flat angles P-C4'-P energy: -28.156 tors. eta vs tors. theta energy: -59.597 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: 2, replica: 3 ===================================== Write number: 53 Temperature: 0.950000 Total energy: -675.606332 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -675.606332 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -675.606332 (E_RNA) where: Base-Base interactions energy: -468.426 where: short stacking energy: -205.969 Base-Backbone interact. energy: -0.761 local terms energy: -206.419105 where: bonds (distance) C4'-P energy: -38.133 bonds (distance) P-C4' energy: -34.307 flat angles C4'-P-C4' energy: -47.158 flat angles P-C4'-P energy: -21.514 tors. eta vs tors. theta energy: -65.308 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 53 Temperature: 1.000000 Total energy: -555.714646 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.714646 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.714646 (E_RNA) where: Base-Base interactions energy: -363.014 where: short stacking energy: -167.709 Base-Backbone interact. energy: 0.739 local terms energy: -193.440130 where: bonds (distance) C4'-P energy: -30.050 bonds (distance) P-C4' energy: -47.742 flat angles C4'-P-C4' energy: -38.318 flat angles P-C4'-P energy: -29.944 tors. eta vs tors. theta energy: -47.387 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 53 Temperature: 1.050000 Total energy: -564.300612 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.300612 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.300612 (E_RNA) where: Base-Base interactions energy: -357.667 where: short stacking energy: -173.309 Base-Backbone interact. energy: -1.200 local terms energy: -205.433039 where: bonds (distance) C4'-P energy: -35.602 bonds (distance) P-C4' energy: -38.514 flat angles C4'-P-C4' energy: -43.455 flat angles P-C4'-P energy: -35.075 tors. eta vs tors. theta energy: -52.787 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 53 Temperature: 1.100000 Total energy: -516.551480 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.551480 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.551480 (E_RNA) where: Base-Base interactions energy: -338.822 where: short stacking energy: -160.389 Base-Backbone interact. energy: 0.271 local terms energy: -178.000454 where: bonds (distance) C4'-P energy: -38.728 bonds (distance) P-C4' energy: -33.034 flat angles C4'-P-C4' energy: -33.849 flat angles P-C4'-P energy: -24.763 tors. eta vs tors. theta energy: -47.627 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 53 Temperature: 1.150000 Total energy: -500.929285 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -500.929285 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.929285 (E_RNA) where: Base-Base interactions energy: -326.083 where: short stacking energy: -154.938 Base-Backbone interact. energy: -1.169 local terms energy: -173.677137 where: bonds (distance) C4'-P energy: -34.263 bonds (distance) P-C4' energy: -31.142 flat angles C4'-P-C4' energy: -40.909 flat angles P-C4'-P energy: -25.925 tors. eta vs tors. theta energy: -41.438 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: 53 Temperature: 1.200000 Total energy: -428.359840 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -428.359840 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -428.359840 (E_RNA) where: Base-Base interactions energy: -258.588 where: short stacking energy: -129.090 Base-Backbone interact. energy: -0.391 local terms energy: -169.381486 where: bonds (distance) C4'-P energy: -39.464 bonds (distance) P-C4' energy: -41.036 flat angles C4'-P-C4' energy: -31.425 flat angles P-C4'-P energy: -29.619 tors. eta vs tors. theta energy: -27.837 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 53 Temperature: 1.250000 Total energy: -341.769189 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -341.769189 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -341.769189 (E_RNA) where: Base-Base interactions energy: -199.973 where: short stacking energy: -98.688 Base-Backbone interact. energy: 0.975 local terms energy: -142.770735 where: bonds (distance) C4'-P energy: -34.058 bonds (distance) P-C4' energy: -34.459 flat angles C4'-P-C4' energy: -33.234 flat angles P-C4'-P energy: -26.296 tors. eta vs tors. theta energy: -14.723 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: 9, replica: 10 ===================================== Write number: 53 Temperature: 1.300000 Total energy: -251.587413 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -251.587413 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -251.587413 (E_RNA) where: Base-Base interactions energy: -132.778 where: short stacking energy: -70.167 Base-Backbone interact. energy: 1.096 local terms energy: -119.905311 where: bonds (distance) C4'-P energy: -29.856 bonds (distance) P-C4' energy: -34.443 flat angles C4'-P-C4' energy: -34.332 flat angles P-C4'-P energy: -7.014 tors. eta vs tors. theta energy: -14.260 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: 10, replica: 5 ===================================== Write number: 53 Temperature: 1.350000 Total energy: -160.379319 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -160.379319 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -160.379319 (E_RNA) where: Base-Base interactions energy: -60.635 where: short stacking energy: -38.475 Base-Backbone interact. energy: -1.834 local terms energy: -97.910546 where: bonds (distance) C4'-P energy: -21.559 bonds (distance) P-C4' energy: -39.492 flat angles C4'-P-C4' energy: -31.409 flat angles P-C4'-P energy: -12.707 tors. eta vs tors. theta energy: 7.256 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: 1, replica: 3 ===================================== Write number: 54 Temperature: 0.900000 Total energy: -684.681394 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -684.681394 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -684.681394 (E_RNA) where: Base-Base interactions energy: -465.197 where: short stacking energy: -207.706 Base-Backbone interact. energy: -0.431 local terms energy: -219.053772 where: bonds (distance) C4'-P energy: -35.044 bonds (distance) P-C4' energy: -45.022 flat angles C4'-P-C4' energy: -46.464 flat angles P-C4'-P energy: -32.132 tors. eta vs tors. theta energy: -60.393 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: 7 ===================================== Write number: 54 Temperature: 0.950000 Total energy: -655.595067 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -655.595067 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -655.595067 (E_RNA) where: Base-Base interactions energy: -440.140 where: short stacking energy: -200.608 Base-Backbone interact. energy: -0.817 local terms energy: -214.638686 where: bonds (distance) C4'-P energy: -42.926 bonds (distance) P-C4' energy: -43.783 flat angles C4'-P-C4' energy: -44.204 flat angles P-C4'-P energy: -25.332 tors. eta vs tors. theta energy: -58.394 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 54 Temperature: 1.000000 Total energy: -575.395885 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.395885 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.395885 (E_RNA) where: Base-Base interactions energy: -371.772 where: short stacking energy: -168.453 Base-Backbone interact. energy: -0.621 local terms energy: -203.003237 where: bonds (distance) C4'-P energy: -44.005 bonds (distance) P-C4' energy: -43.273 flat angles C4'-P-C4' energy: -43.368 flat angles P-C4'-P energy: -24.532 tors. eta vs tors. theta energy: -47.825 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: 4, replica: 2 ===================================== Write number: 54 Temperature: 1.050000 Total energy: -550.225090 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.225090 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.225090 (E_RNA) where: Base-Base interactions energy: -370.901 where: short stacking energy: -162.244 Base-Backbone interact. energy: 1.315 local terms energy: -180.639714 where: bonds (distance) C4'-P energy: -32.420 bonds (distance) P-C4' energy: -37.660 flat angles C4'-P-C4' energy: -35.595 flat angles P-C4'-P energy: -29.933 tors. eta vs tors. theta energy: -45.032 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: 8 ===================================== Write number: 54 Temperature: 1.100000 Total energy: -525.480492 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.480492 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.480492 (E_RNA) where: Base-Base interactions energy: -334.098 where: short stacking energy: -163.080 Base-Backbone interact. energy: -0.057 local terms energy: -191.325501 where: bonds (distance) C4'-P energy: -31.106 bonds (distance) P-C4' energy: -43.292 flat angles C4'-P-C4' energy: -41.375 flat angles P-C4'-P energy: -27.673 tors. eta vs tors. theta energy: -47.880 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 54 Temperature: 1.150000 Total energy: -508.535171 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.535171 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.535171 (E_RNA) where: Base-Base interactions energy: -325.379 where: short stacking energy: -138.802 Base-Backbone interact. energy: 1.438 local terms energy: -184.593359 where: bonds (distance) C4'-P energy: -41.798 bonds (distance) P-C4' energy: -40.659 flat angles C4'-P-C4' energy: -31.968 flat angles P-C4'-P energy: -26.694 tors. eta vs tors. theta energy: -43.475 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 54 Temperature: 1.200000 Total energy: -351.915408 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -351.915408 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -351.915408 (E_RNA) where: Base-Base interactions energy: -214.181 where: short stacking energy: -112.296 Base-Backbone interact. energy: 4.421 local terms energy: -142.155610 where: bonds (distance) C4'-P energy: -34.223 bonds (distance) P-C4' energy: -30.897 flat angles C4'-P-C4' energy: -40.408 flat angles P-C4'-P energy: -22.760 tors. eta vs tors. theta energy: -13.867 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 54 Temperature: 1.250000 Total energy: -432.517928 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -432.517928 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -432.517928 (E_RNA) where: Base-Base interactions energy: -266.959 where: short stacking energy: -125.775 Base-Backbone interact. energy: -2.722 local terms energy: -162.836398 where: bonds (distance) C4'-P energy: -40.989 bonds (distance) P-C4' energy: -39.173 flat angles C4'-P-C4' energy: -36.912 flat angles P-C4'-P energy: -18.730 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: 9, replica: 5 ===================================== Write number: 54 Temperature: 1.300000 Total energy: -191.770473 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -191.770473 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -191.770473 (E_RNA) where: Base-Base interactions energy: -64.594 where: short stacking energy: -63.202 Base-Backbone interact. energy: -0.294 local terms energy: -126.882302 where: bonds (distance) C4'-P energy: -35.507 bonds (distance) P-C4' energy: -35.448 flat angles C4'-P-C4' energy: -33.840 flat angles P-C4'-P energy: -20.534 tors. eta vs tors. theta energy: -1.553 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 54 Temperature: 1.350000 Total energy: -251.745675 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -251.745675 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -251.745675 (E_RNA) where: Base-Base interactions energy: -129.949 where: short stacking energy: -83.298 Base-Backbone interact. energy: -0.778 local terms energy: -121.019220 where: bonds (distance) C4'-P energy: -27.737 bonds (distance) P-C4' energy: -32.086 flat angles C4'-P-C4' energy: -30.214 flat angles P-C4'-P energy: -17.542 tors. eta vs tors. theta energy: -13.440 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 55 Temperature: 0.900000 Total energy: -695.026042 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -695.026042 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -695.026042 (E_RNA) where: Base-Base interactions energy: -480.070 where: short stacking energy: -206.486 Base-Backbone interact. energy: -1.663 local terms energy: -213.292184 where: bonds (distance) C4'-P energy: -37.272 bonds (distance) P-C4' energy: -39.252 flat angles C4'-P-C4' energy: -41.446 flat angles P-C4'-P energy: -30.130 tors. eta vs tors. theta energy: -65.192 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 55 Temperature: 0.950000 Total energy: -661.590981 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -661.590981 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -661.590981 (E_RNA) where: Base-Base interactions energy: -451.310 where: short stacking energy: -208.797 Base-Backbone interact. energy: 0.940 local terms energy: -211.220772 where: bonds (distance) C4'-P energy: -32.107 bonds (distance) P-C4' energy: -42.192 flat angles C4'-P-C4' energy: -48.179 flat angles P-C4'-P energy: -32.013 tors. eta vs tors. theta energy: -56.729 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 55 Temperature: 1.000000 Total energy: -608.593034 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.593034 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.593034 (E_RNA) where: Base-Base interactions energy: -392.047 where: short stacking energy: -178.410 Base-Backbone interact. energy: -1.104 local terms energy: -215.442170 where: bonds (distance) C4'-P energy: -43.229 bonds (distance) P-C4' energy: -46.405 flat angles C4'-P-C4' energy: -46.105 flat angles P-C4'-P energy: -25.740 tors. eta vs tors. theta energy: -53.963 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 55 Temperature: 1.050000 Total energy: -540.351948 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.351948 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.351948 (E_RNA) where: Base-Base interactions energy: -353.494 where: short stacking energy: -167.093 Base-Backbone interact. energy: -1.620 local terms energy: -185.237593 where: bonds (distance) C4'-P energy: -37.660 bonds (distance) P-C4' energy: -36.497 flat angles C4'-P-C4' energy: -34.639 flat angles P-C4'-P energy: -28.587 tors. eta vs tors. theta energy: -47.855 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 55 Temperature: 1.100000 Total energy: -494.255162 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -494.255162 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.255162 (E_RNA) where: Base-Base interactions energy: -311.922 where: short stacking energy: -160.605 Base-Backbone interact. energy: -0.200 local terms energy: -182.132637 where: bonds (distance) C4'-P energy: -40.541 bonds (distance) P-C4' energy: -32.245 flat angles C4'-P-C4' energy: -43.119 flat angles P-C4'-P energy: -24.463 tors. eta vs tors. theta energy: -41.765 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 55 Temperature: 1.150000 Total energy: -486.652222 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -486.652222 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -486.652222 (E_RNA) where: Base-Base interactions energy: -308.008 where: short stacking energy: -135.746 Base-Backbone interact. energy: -1.054 local terms energy: -177.589978 where: bonds (distance) C4'-P energy: -34.274 bonds (distance) P-C4' energy: -37.537 flat angles C4'-P-C4' energy: -38.424 flat angles P-C4'-P energy: -28.171 tors. eta vs tors. theta energy: -39.183 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 55 Temperature: 1.200000 Total energy: -342.955895 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -342.955895 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -342.955895 (E_RNA) where: Base-Base interactions energy: -185.789 where: short stacking energy: -104.606 Base-Backbone interact. energy: -2.078 local terms energy: -155.089508 where: bonds (distance) C4'-P energy: -31.307 bonds (distance) P-C4' energy: -42.781 flat angles C4'-P-C4' energy: -32.648 flat angles P-C4'-P energy: -24.077 tors. eta vs tors. theta energy: -24.277 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 55 Temperature: 1.250000 Total energy: -489.745489 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -489.745489 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -489.745489 (E_RNA) where: Base-Base interactions energy: -336.468 where: short stacking energy: -138.996 Base-Backbone interact. energy: -0.278 local terms energy: -152.999948 where: bonds (distance) C4'-P energy: -29.491 bonds (distance) P-C4' energy: -31.839 flat angles C4'-P-C4' energy: -39.810 flat angles P-C4'-P energy: -14.428 tors. eta vs tors. theta energy: -37.432 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 55 Temperature: 1.300000 Total energy: -189.248398 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -189.248398 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -189.248398 (E_RNA) where: Base-Base interactions energy: -70.665 where: short stacking energy: -64.975 Base-Backbone interact. energy: -0.600 local terms energy: -117.983673 where: bonds (distance) C4'-P energy: -38.144 bonds (distance) P-C4' energy: -40.871 flat angles C4'-P-C4' energy: -26.287 flat angles P-C4'-P energy: -17.885 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: 10, replica: 10 ===================================== Write number: 55 Temperature: 1.350000 Total energy: -231.868962 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -231.868962 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -231.868962 (E_RNA) where: Base-Base interactions energy: -116.524 where: short stacking energy: -66.712 Base-Backbone interact. energy: -0.611 local terms energy: -114.734384 where: bonds (distance) C4'-P energy: -27.642 bonds (distance) P-C4' energy: -24.975 flat angles C4'-P-C4' energy: -40.616 flat angles P-C4'-P energy: -13.706 tors. eta vs tors. theta energy: -7.796 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: 56 Temperature: 0.900000 Total energy: -699.244715 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -699.244715 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -699.244715 (E_RNA) where: Base-Base interactions energy: -481.154 where: short stacking energy: -209.705 Base-Backbone interact. energy: -0.624 local terms energy: -217.466240 where: bonds (distance) C4'-P energy: -42.205 bonds (distance) P-C4' energy: -37.396 flat angles C4'-P-C4' energy: -45.415 flat angles P-C4'-P energy: -29.899 tors. eta vs tors. theta energy: -62.551 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: 2, replica: 7 ===================================== Write number: 56 Temperature: 0.950000 Total energy: -657.888861 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -657.888861 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -657.888861 (E_RNA) where: Base-Base interactions energy: -447.111 where: short stacking energy: -201.886 Base-Backbone interact. energy: -0.100 local terms energy: -210.678502 where: bonds (distance) C4'-P energy: -36.277 bonds (distance) P-C4' energy: -39.245 flat angles C4'-P-C4' energy: -46.301 flat angles P-C4'-P energy: -33.602 tors. eta vs tors. theta energy: -55.253 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: 56 Temperature: 1.000000 Total energy: -618.260799 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -618.260799 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -618.260799 (E_RNA) where: Base-Base interactions energy: -417.320 where: short stacking energy: -181.734 Base-Backbone interact. energy: -0.099 local terms energy: -200.841943 where: bonds (distance) C4'-P energy: -41.486 bonds (distance) P-C4' energy: -39.665 flat angles C4'-P-C4' energy: -41.478 flat angles P-C4'-P energy: -30.729 tors. eta vs tors. theta energy: -47.484 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: 2 ===================================== Write number: 56 Temperature: 1.050000 Total energy: -560.631005 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.631005 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.631005 (E_RNA) where: Base-Base interactions energy: -369.353 where: short stacking energy: -173.791 Base-Backbone interact. energy: -1.083 local terms energy: -190.194991 where: bonds (distance) C4'-P energy: -45.004 bonds (distance) P-C4' energy: -32.587 flat angles C4'-P-C4' energy: -36.333 flat angles P-C4'-P energy: -26.518 tors. eta vs tors. theta energy: -49.753 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: 8 ===================================== Write number: 56 Temperature: 1.100000 Total energy: -514.756267 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.756267 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.756267 (E_RNA) where: Base-Base interactions energy: -310.597 where: short stacking energy: -166.160 Base-Backbone interact. energy: -0.744 local terms energy: -203.415829 where: bonds (distance) C4'-P energy: -45.597 bonds (distance) P-C4' energy: -41.938 flat angles C4'-P-C4' energy: -39.265 flat angles P-C4'-P energy: -32.594 tors. eta vs tors. theta energy: -44.023 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 56 Temperature: 1.150000 Total energy: -486.707972 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -486.707972 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -486.707972 (E_RNA) where: Base-Base interactions energy: -310.334 where: short stacking energy: -123.000 Base-Backbone interact. energy: 1.241 local terms energy: -177.614122 where: bonds (distance) C4'-P energy: -42.858 bonds (distance) P-C4' energy: -43.054 flat angles C4'-P-C4' energy: -36.659 flat angles P-C4'-P energy: -22.182 tors. eta vs tors. theta energy: -32.861 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: 7, replica: 9 ===================================== Write number: 56 Temperature: 1.200000 Total energy: -463.978002 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -463.978002 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -463.978002 (E_RNA) where: Base-Base interactions energy: -312.135 where: short stacking energy: -131.741 Base-Backbone interact. energy: -0.809 local terms energy: -151.034272 where: bonds (distance) C4'-P energy: -31.060 bonds (distance) P-C4' energy: -32.674 flat angles C4'-P-C4' energy: -36.243 flat angles P-C4'-P energy: -19.475 tors. eta vs tors. theta energy: -31.582 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 56 Temperature: 1.250000 Total energy: -306.614126 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -306.614126 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -306.614126 (E_RNA) where: Base-Base interactions energy: -173.362 where: short stacking energy: -100.090 Base-Backbone interact. energy: -0.027 local terms energy: -133.225184 where: bonds (distance) C4'-P energy: -31.190 bonds (distance) P-C4' energy: -32.275 flat angles C4'-P-C4' energy: -36.276 flat angles P-C4'-P energy: -18.556 tors. eta vs tors. theta energy: -14.928 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 56 Temperature: 1.300000 Total energy: -282.780003 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -282.780003 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -282.780003 (E_RNA) where: Base-Base interactions energy: -142.026 where: short stacking energy: -66.989 Base-Backbone interact. energy: 0.990 local terms energy: -141.743876 where: bonds (distance) C4'-P energy: -38.476 bonds (distance) P-C4' energy: -34.589 flat angles C4'-P-C4' energy: -30.193 flat angles P-C4'-P energy: -27.434 tors. eta vs tors. theta energy: -11.052 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 56 Temperature: 1.350000 Total energy: -201.084511 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -201.084511 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -201.084511 (E_RNA) where: Base-Base interactions energy: -101.794 where: short stacking energy: -66.895 Base-Backbone interact. energy: 1.034 local terms energy: -100.324596 where: bonds (distance) C4'-P energy: -35.759 bonds (distance) P-C4' energy: -26.800 flat angles C4'-P-C4' energy: -23.432 flat angles P-C4'-P energy: -17.995 tors. eta vs tors. theta energy: 3.662 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 57 Temperature: 0.900000 Total energy: -700.271606 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -700.271606 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -700.271606 (E_RNA) where: Base-Base interactions energy: -478.758 where: short stacking energy: -194.710 Base-Backbone interact. energy: -2.157 local terms energy: -219.356350 where: bonds (distance) C4'-P energy: -41.236 bonds (distance) P-C4' energy: -39.012 flat angles C4'-P-C4' energy: -47.567 flat angles P-C4'-P energy: -31.825 tors. eta vs tors. theta energy: -59.716 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: 2, replica: 7 ===================================== Write number: 57 Temperature: 0.950000 Total energy: -649.641634 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -649.641634 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -649.641634 (E_RNA) where: Base-Base interactions energy: -436.435 where: short stacking energy: -185.125 Base-Backbone interact. energy: 0.654 local terms energy: -213.860628 where: bonds (distance) C4'-P energy: -39.303 bonds (distance) P-C4' energy: -38.689 flat angles C4'-P-C4' energy: -49.259 flat angles P-C4'-P energy: -24.999 tors. eta vs tors. theta energy: -61.610 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: 6 ===================================== Write number: 57 Temperature: 1.000000 Total energy: -608.935448 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.935448 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.935448 (E_RNA) where: Base-Base interactions energy: -408.838 where: short stacking energy: -167.726 Base-Backbone interact. energy: -0.421 local terms energy: -199.676125 where: bonds (distance) C4'-P energy: -38.582 bonds (distance) P-C4' energy: -41.507 flat angles C4'-P-C4' energy: -40.090 flat angles P-C4'-P energy: -32.680 tors. eta vs tors. theta energy: -46.817 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: 8 ===================================== Write number: 57 Temperature: 1.050000 Total energy: -495.685398 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -495.685398 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.685398 (E_RNA) where: Base-Base interactions energy: -311.747 where: short stacking energy: -148.996 Base-Backbone interact. energy: -0.538 local terms energy: -183.399874 where: bonds (distance) C4'-P energy: -33.951 bonds (distance) P-C4' energy: -42.509 flat angles C4'-P-C4' energy: -43.397 flat angles P-C4'-P energy: -25.263 tors. eta vs tors. theta energy: -38.280 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 57 Temperature: 1.100000 Total energy: -542.772178 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.772178 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.772178 (E_RNA) where: Base-Base interactions energy: -351.063 where: short stacking energy: -165.870 Base-Backbone interact. energy: -0.390 local terms energy: -191.318838 where: bonds (distance) C4'-P energy: -34.753 bonds (distance) P-C4' energy: -40.423 flat angles C4'-P-C4' energy: -39.373 flat angles P-C4'-P energy: -28.973 tors. eta vs tors. theta energy: -47.797 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: 9 ===================================== Write number: 57 Temperature: 1.150000 Total energy: -478.830824 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -478.830824 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -478.830824 (E_RNA) where: Base-Base interactions energy: -322.529 where: short stacking energy: -160.828 Base-Backbone interact. energy: -0.234 local terms energy: -156.067068 where: bonds (distance) C4'-P energy: -27.488 bonds (distance) P-C4' energy: -26.587 flat angles C4'-P-C4' energy: -32.822 flat angles P-C4'-P energy: -22.796 tors. eta vs tors. theta energy: -46.374 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: 1 ===================================== Write number: 57 Temperature: 1.200000 Total energy: -496.255481 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -496.255481 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -496.255481 (E_RNA) where: Base-Base interactions energy: -326.353 where: short stacking energy: -129.899 Base-Backbone interact. energy: -0.379 local terms energy: -169.523290 where: bonds (distance) C4'-P energy: -33.367 bonds (distance) P-C4' energy: -25.550 flat angles C4'-P-C4' energy: -41.334 flat angles P-C4'-P energy: -30.661 tors. eta vs tors. theta energy: -38.613 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 57 Temperature: 1.250000 Total energy: -305.405300 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -305.405300 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -305.405300 (E_RNA) where: Base-Base interactions energy: -159.182 where: short stacking energy: -89.247 Base-Backbone interact. energy: -2.173 local terms energy: -144.049842 where: bonds (distance) C4'-P energy: -44.881 bonds (distance) P-C4' energy: -33.476 flat angles C4'-P-C4' energy: -34.544 flat angles P-C4'-P energy: -15.222 tors. eta vs tors. theta energy: -15.928 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 57 Temperature: 1.300000 Total energy: -292.179673 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -292.179673 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -292.179673 (E_RNA) where: Base-Base interactions energy: -155.895 where: short stacking energy: -77.068 Base-Backbone interact. energy: 0.485 local terms energy: -136.770462 where: bonds (distance) C4'-P energy: -35.151 bonds (distance) P-C4' energy: -39.083 flat angles C4'-P-C4' energy: -37.421 flat angles P-C4'-P energy: -15.368 tors. eta vs tors. theta energy: -9.747 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: 5 ===================================== Write number: 57 Temperature: 1.350000 Total energy: -186.352440 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -186.352440 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -186.352440 (E_RNA) where: Base-Base interactions energy: -57.054 where: short stacking energy: -49.127 Base-Backbone interact. energy: -1.177 local terms energy: -128.121101 where: bonds (distance) C4'-P energy: -38.883 bonds (distance) P-C4' energy: -36.424 flat angles C4'-P-C4' energy: -30.804 flat angles P-C4'-P energy: -19.440 tors. eta vs tors. theta energy: -2.571 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 58 Temperature: 0.900000 Total energy: -681.038378 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -681.038378 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -681.038378 (E_RNA) where: Base-Base interactions energy: -459.716 where: short stacking energy: -210.523 Base-Backbone interact. energy: -0.558 local terms energy: -220.764427 where: bonds (distance) C4'-P energy: -38.501 bonds (distance) P-C4' energy: -44.031 flat angles C4'-P-C4' energy: -40.560 flat angles P-C4'-P energy: -31.306 tors. eta vs tors. theta energy: -66.367 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: 7 ===================================== Write number: 58 Temperature: 0.950000 Total energy: -670.362677 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -670.362677 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -670.362677 (E_RNA) where: Base-Base interactions energy: -464.357 where: short stacking energy: -202.262 Base-Backbone interact. energy: -0.879 local terms energy: -205.126514 where: bonds (distance) C4'-P energy: -38.275 bonds (distance) P-C4' energy: -39.003 flat angles C4'-P-C4' energy: -40.862 flat angles P-C4'-P energy: -32.229 tors. eta vs tors. theta energy: -54.758 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 58 Temperature: 1.000000 Total energy: -600.809439 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.809439 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.809439 (E_RNA) where: Base-Base interactions energy: -416.504 where: short stacking energy: -184.604 Base-Backbone interact. energy: -0.542 local terms energy: -183.763771 where: bonds (distance) C4'-P energy: -34.706 bonds (distance) P-C4' energy: -36.783 flat angles C4'-P-C4' energy: -40.323 flat angles P-C4'-P energy: -19.332 tors. eta vs tors. theta energy: -52.620 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 58 Temperature: 1.050000 Total energy: -522.677946 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.677946 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.677946 (E_RNA) where: Base-Base interactions energy: -335.398 where: short stacking energy: -164.909 Base-Backbone interact. energy: -0.874 local terms energy: -186.406322 where: bonds (distance) C4'-P energy: -34.418 bonds (distance) P-C4' energy: -38.291 flat angles C4'-P-C4' energy: -39.942 flat angles P-C4'-P energy: -29.737 tors. eta vs tors. theta energy: -44.018 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 58 Temperature: 1.100000 Total energy: -537.346481 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.346481 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.346481 (E_RNA) where: Base-Base interactions energy: -351.051 where: short stacking energy: -153.655 Base-Backbone interact. energy: 0.247 local terms energy: -186.541879 where: bonds (distance) C4'-P energy: -38.451 bonds (distance) P-C4' energy: -43.656 flat angles C4'-P-C4' energy: -36.058 flat angles P-C4'-P energy: -25.111 tors. eta vs tors. theta energy: -43.266 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 58 Temperature: 1.150000 Total energy: -485.690912 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -485.690912 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -485.690912 (E_RNA) where: Base-Base interactions energy: -317.427 where: short stacking energy: -140.148 Base-Backbone interact. energy: -1.546 local terms energy: -166.717092 where: bonds (distance) C4'-P energy: -35.796 bonds (distance) P-C4' energy: -40.023 flat angles C4'-P-C4' energy: -34.237 flat angles P-C4'-P energy: -24.367 tors. eta vs tors. theta energy: -32.295 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 58 Temperature: 1.200000 Total energy: -517.725781 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.725781 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.725781 (E_RNA) where: Base-Base interactions energy: -348.035 where: short stacking energy: -158.649 Base-Backbone interact. energy: 0.204 local terms energy: -169.894883 where: bonds (distance) C4'-P energy: -30.484 bonds (distance) P-C4' energy: -31.695 flat angles C4'-P-C4' energy: -30.122 flat angles P-C4'-P energy: -30.977 tors. eta vs tors. theta energy: -46.618 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: 4 ===================================== Write number: 58 Temperature: 1.250000 Total energy: -301.585024 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -301.585024 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -301.585024 (E_RNA) where: Base-Base interactions energy: -157.906 where: short stacking energy: -89.792 Base-Backbone interact. energy: -1.938 local terms energy: -141.740337 where: bonds (distance) C4'-P energy: -30.534 bonds (distance) P-C4' energy: -34.428 flat angles C4'-P-C4' energy: -38.413 flat angles P-C4'-P energy: -27.440 tors. eta vs tors. theta energy: -10.926 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: 9, replica: 10 ===================================== Write number: 58 Temperature: 1.300000 Total energy: -269.950920 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -269.950920 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -269.950920 (E_RNA) where: Base-Base interactions energy: -132.697 where: short stacking energy: -75.257 Base-Backbone interact. energy: -0.104 local terms energy: -137.149426 where: bonds (distance) C4'-P energy: -36.629 bonds (distance) P-C4' energy: -45.598 flat angles C4'-P-C4' energy: -28.318 flat angles P-C4'-P energy: -20.262 tors. eta vs tors. theta energy: -6.342 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: 5 ===================================== Write number: 58 Temperature: 1.350000 Total energy: -180.897564 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -180.897564 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -180.897564 (E_RNA) where: Base-Base interactions energy: -68.917 where: short stacking energy: -53.455 Base-Backbone interact. energy: 1.101 local terms energy: -113.081967 where: bonds (distance) C4'-P energy: -24.243 bonds (distance) P-C4' energy: -32.863 flat angles C4'-P-C4' energy: -30.527 flat angles P-C4'-P energy: -27.719 tors. eta vs tors. theta energy: 2.270 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: 1, replica: 3 ===================================== Write number: 59 Temperature: 0.900000 Total energy: -693.364123 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -693.364123 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -693.364123 (E_RNA) where: Base-Base interactions energy: -476.810 where: short stacking energy: -198.030 Base-Backbone interact. energy: -1.563 local terms energy: -214.991693 where: bonds (distance) C4'-P energy: -38.298 bonds (distance) P-C4' energy: -37.034 flat angles C4'-P-C4' energy: -47.897 flat angles P-C4'-P energy: -28.601 tors. eta vs tors. theta energy: -63.161 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: 2, replica: 6 ===================================== Write number: 59 Temperature: 0.950000 Total energy: -620.723291 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -620.723291 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -620.723291 (E_RNA) where: Base-Base interactions energy: -419.643 where: short stacking energy: -186.207 Base-Backbone interact. energy: -0.710 local terms energy: -200.370539 where: bonds (distance) C4'-P energy: -32.365 bonds (distance) P-C4' energy: -41.534 flat angles C4'-P-C4' energy: -42.647 flat angles P-C4'-P energy: -32.954 tors. eta vs tors. theta energy: -50.870 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: 3, replica: 7 ===================================== Write number: 59 Temperature: 1.000000 Total energy: -638.158103 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -638.158103 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -638.158103 (E_RNA) where: Base-Base interactions energy: -429.346 where: short stacking energy: -199.073 Base-Backbone interact. energy: -0.436 local terms energy: -208.375848 where: bonds (distance) C4'-P energy: -42.536 bonds (distance) P-C4' energy: -35.511 flat angles C4'-P-C4' energy: -45.488 flat angles P-C4'-P energy: -29.044 tors. eta vs tors. theta energy: -55.798 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: 4, replica: 2 ===================================== Write number: 59 Temperature: 1.050000 Total energy: -576.003154 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.003154 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.003154 (E_RNA) where: Base-Base interactions energy: -386.120 where: short stacking energy: -173.395 Base-Backbone interact. energy: -0.873 local terms energy: -189.010421 where: bonds (distance) C4'-P energy: -34.179 bonds (distance) P-C4' energy: -33.374 flat angles C4'-P-C4' energy: -43.628 flat angles P-C4'-P energy: -24.707 tors. eta vs tors. theta energy: -53.123 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 59 Temperature: 1.100000 Total energy: -527.447312 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.447312 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.447312 (E_RNA) where: Base-Base interactions energy: -343.807 where: short stacking energy: -167.655 Base-Backbone interact. energy: -0.264 local terms energy: -183.376468 where: bonds (distance) C4'-P energy: -40.756 bonds (distance) P-C4' energy: -40.730 flat angles C4'-P-C4' energy: -33.081 flat angles P-C4'-P energy: -26.458 tors. eta vs tors. theta energy: -42.351 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: 1 ===================================== Write number: 59 Temperature: 1.150000 Total energy: -527.345435 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.345435 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.345435 (E_RNA) where: Base-Base interactions energy: -349.803 where: short stacking energy: -145.767 Base-Backbone interact. energy: -0.501 local terms energy: -177.041458 where: bonds (distance) C4'-P energy: -36.008 bonds (distance) P-C4' energy: -39.217 flat angles C4'-P-C4' energy: -35.008 flat angles P-C4'-P energy: -32.668 tors. eta vs tors. theta energy: -34.140 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: 9 ===================================== Write number: 59 Temperature: 1.200000 Total energy: -461.063612 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -461.063612 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -461.063612 (E_RNA) where: Base-Base interactions energy: -294.139 where: short stacking energy: -137.030 Base-Backbone interact. energy: -0.221 local terms energy: -166.703477 where: bonds (distance) C4'-P energy: -33.149 bonds (distance) P-C4' energy: -31.692 flat angles C4'-P-C4' energy: -42.204 flat angles P-C4'-P energy: -23.620 tors. eta vs tors. theta energy: -36.038 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 59 Temperature: 1.250000 Total energy: -304.586579 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -304.586579 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -304.586579 (E_RNA) where: Base-Base interactions energy: -170.581 where: short stacking energy: -87.426 Base-Backbone interact. energy: -2.014 local terms energy: -131.991531 where: bonds (distance) C4'-P energy: -27.281 bonds (distance) P-C4' energy: -32.689 flat angles C4'-P-C4' energy: -34.872 flat angles P-C4'-P energy: -22.522 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: 9, replica: 10 ===================================== Write number: 59 Temperature: 1.300000 Total energy: -281.420212 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -281.420212 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -281.420212 (E_RNA) where: Base-Base interactions energy: -154.877 where: short stacking energy: -84.759 Base-Backbone interact. energy: 2.469 local terms energy: -129.012766 where: bonds (distance) C4'-P energy: -37.590 bonds (distance) P-C4' energy: -27.953 flat angles C4'-P-C4' energy: -33.850 flat angles P-C4'-P energy: -21.350 tors. eta vs tors. theta energy: -8.269 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 59 Temperature: 1.350000 Total energy: -189.233260 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -189.233260 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -189.233260 (E_RNA) where: Base-Base interactions energy: -65.748 where: short stacking energy: -48.620 Base-Backbone interact. energy: 0.126 local terms energy: -123.611839 where: bonds (distance) C4'-P energy: -38.021 bonds (distance) P-C4' energy: -33.326 flat angles C4'-P-C4' energy: -32.398 flat angles P-C4'-P energy: -19.616 tors. eta vs tors. theta energy: -0.251 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 60 Temperature: 0.900000 Total energy: -702.262210 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -702.262210 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -702.262210 (E_RNA) where: Base-Base interactions energy: -484.873 where: short stacking energy: -211.638 Base-Backbone interact. energy: -0.341 local terms energy: -217.047987 where: bonds (distance) C4'-P energy: -39.209 bonds (distance) P-C4' energy: -44.349 flat angles C4'-P-C4' energy: -41.012 flat angles P-C4'-P energy: -25.558 tors. eta vs tors. theta energy: -66.920 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 60 Temperature: 0.950000 Total energy: -622.650003 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -622.650003 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -622.650003 (E_RNA) where: Base-Base interactions energy: -435.968 where: short stacking energy: -188.314 Base-Backbone interact. energy: -0.571 local terms energy: -186.110650 where: bonds (distance) C4'-P energy: -32.067 bonds (distance) P-C4' energy: -36.161 flat angles C4'-P-C4' energy: -39.060 flat angles P-C4'-P energy: -26.590 tors. eta vs tors. theta energy: -52.232 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: 7 ===================================== Write number: 60 Temperature: 1.000000 Total energy: -628.121070 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -628.121070 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -628.121070 (E_RNA) where: Base-Base interactions energy: -430.577 where: short stacking energy: -174.858 Base-Backbone interact. energy: -0.136 local terms energy: -197.408117 where: bonds (distance) C4'-P energy: -39.144 bonds (distance) P-C4' energy: -42.046 flat angles C4'-P-C4' energy: -41.515 flat angles P-C4'-P energy: -26.470 tors. eta vs tors. theta energy: -48.233 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 60 Temperature: 1.050000 Total energy: -561.458134 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.458134 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.458134 (E_RNA) where: Base-Base interactions energy: -367.007 where: short stacking energy: -164.658 Base-Backbone interact. energy: 1.715 local terms energy: -196.166108 where: bonds (distance) C4'-P energy: -35.800 bonds (distance) P-C4' energy: -40.448 flat angles C4'-P-C4' energy: -43.394 flat angles P-C4'-P energy: -26.318 tors. eta vs tors. theta energy: -50.206 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: 8 ===================================== Write number: 60 Temperature: 1.100000 Total energy: -554.285658 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.285658 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.285658 (E_RNA) where: Base-Base interactions energy: -350.427 where: short stacking energy: -175.140 Base-Backbone interact. energy: -0.187 local terms energy: -203.672356 where: bonds (distance) C4'-P energy: -40.869 bonds (distance) P-C4' energy: -39.413 flat angles C4'-P-C4' energy: -41.236 flat angles P-C4'-P energy: -30.971 tors. eta vs tors. theta energy: -51.183 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: 1 ===================================== Write number: 60 Temperature: 1.150000 Total energy: -559.308706 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.308706 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.308706 (E_RNA) where: Base-Base interactions energy: -368.930 where: short stacking energy: -164.394 Base-Backbone interact. energy: -1.987 local terms energy: -188.391462 where: bonds (distance) C4'-P energy: -37.123 bonds (distance) P-C4' energy: -41.516 flat angles C4'-P-C4' energy: -44.022 flat angles P-C4'-P energy: -22.048 tors. eta vs tors. theta energy: -43.682 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 60 Temperature: 1.200000 Total energy: -445.177028 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -445.177028 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -445.177028 (E_RNA) where: Base-Base interactions energy: -283.080 where: short stacking energy: -143.308 Base-Backbone interact. energy: 1.298 local terms energy: -163.394555 where: bonds (distance) C4'-P energy: -27.851 bonds (distance) P-C4' energy: -40.139 flat angles C4'-P-C4' energy: -29.310 flat angles P-C4'-P energy: -26.491 tors. eta vs tors. theta energy: -39.604 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 60 Temperature: 1.250000 Total energy: -323.885782 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -323.885782 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -323.885782 (E_RNA) where: Base-Base interactions energy: -172.060 where: short stacking energy: -94.807 Base-Backbone interact. energy: -1.421 local terms energy: -150.405054 where: bonds (distance) C4'-P energy: -36.957 bonds (distance) P-C4' energy: -42.493 flat angles C4'-P-C4' energy: -37.414 flat angles P-C4'-P energy: -23.330 tors. eta vs tors. theta energy: -10.212 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: 60 Temperature: 1.300000 Total energy: -284.020795 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -284.020795 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -284.020795 (E_RNA) where: Base-Base interactions energy: -155.115 where: short stacking energy: -88.472 Base-Backbone interact. energy: 0.776 local terms energy: -129.681984 where: bonds (distance) C4'-P energy: -37.371 bonds (distance) P-C4' energy: -34.646 flat angles C4'-P-C4' energy: -32.996 flat angles P-C4'-P energy: -18.611 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: 10, replica: 5 ===================================== Write number: 60 Temperature: 1.350000 Total energy: -197.664645 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -197.664645 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -197.664645 (E_RNA) where: Base-Base interactions energy: -63.499 where: short stacking energy: -61.663 Base-Backbone interact. energy: -0.435 local terms energy: -133.730192 where: bonds (distance) C4'-P energy: -42.002 bonds (distance) P-C4' energy: -37.541 flat angles C4'-P-C4' energy: -30.727 flat angles P-C4'-P energy: -20.007 tors. eta vs tors. theta energy: -3.452 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: 1, replica: 3 ===================================== Write number: 61 Temperature: 0.900000 Total energy: -694.763164 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -694.763164 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -694.763164 (E_RNA) where: Base-Base interactions energy: -468.261 where: short stacking energy: -203.248 Base-Backbone interact. energy: -0.272 local terms energy: -226.230253 where: bonds (distance) C4'-P energy: -38.665 bonds (distance) P-C4' energy: -43.226 flat angles C4'-P-C4' energy: -45.955 flat angles P-C4'-P energy: -31.715 tors. eta vs tors. theta energy: -66.668 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 61 Temperature: 0.950000 Total energy: -636.427876 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -636.427876 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -636.427876 (E_RNA) where: Base-Base interactions energy: -414.103 where: short stacking energy: -195.835 Base-Backbone interact. energy: -0.025 local terms energy: -222.299470 where: bonds (distance) C4'-P energy: -39.484 bonds (distance) P-C4' energy: -43.996 flat angles C4'-P-C4' energy: -45.231 flat angles P-C4'-P energy: -36.310 tors. eta vs tors. theta energy: -57.278 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: 6 ===================================== Write number: 61 Temperature: 1.000000 Total energy: -608.687425 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.687425 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.687425 (E_RNA) where: Base-Base interactions energy: -413.002 where: short stacking energy: -179.232 Base-Backbone interact. energy: -0.942 local terms energy: -194.743886 where: bonds (distance) C4'-P energy: -37.052 bonds (distance) P-C4' energy: -35.796 flat angles C4'-P-C4' energy: -39.009 flat angles P-C4'-P energy: -32.658 tors. eta vs tors. theta energy: -50.229 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: 4, replica: 2 ===================================== Write number: 61 Temperature: 1.050000 Total energy: -578.398283 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.398283 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.398283 (E_RNA) where: Base-Base interactions energy: -382.889 where: short stacking energy: -171.963 Base-Backbone interact. energy: -0.456 local terms energy: -195.053411 where: bonds (distance) C4'-P energy: -42.971 bonds (distance) P-C4' energy: -30.793 flat angles C4'-P-C4' energy: -39.689 flat angles P-C4'-P energy: -26.615 tors. eta vs tors. theta energy: -54.985 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 61 Temperature: 1.100000 Total energy: -525.642093 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.642093 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.642093 (E_RNA) where: Base-Base interactions energy: -331.867 where: short stacking energy: -145.520 Base-Backbone interact. energy: 0.380 local terms energy: -194.154638 where: bonds (distance) C4'-P energy: -37.714 bonds (distance) P-C4' energy: -48.956 flat angles C4'-P-C4' energy: -39.381 flat angles P-C4'-P energy: -26.345 tors. eta vs tors. theta energy: -41.759 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 61 Temperature: 1.150000 Total energy: -545.912206 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.912206 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.912206 (E_RNA) where: Base-Base interactions energy: -365.181 where: short stacking energy: -136.923 Base-Backbone interact. energy: -0.385 local terms energy: -180.346427 where: bonds (distance) C4'-P energy: -35.567 bonds (distance) P-C4' energy: -44.446 flat angles C4'-P-C4' energy: -40.347 flat angles P-C4'-P energy: -27.493 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: 7, replica: 9 ===================================== Write number: 61 Temperature: 1.200000 Total energy: -437.165042 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -437.165042 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -437.165042 (E_RNA) where: Base-Base interactions energy: -259.549 where: short stacking energy: -108.889 Base-Backbone interact. energy: -0.606 local terms energy: -177.009876 where: bonds (distance) C4'-P energy: -40.541 bonds (distance) P-C4' energy: -36.753 flat angles C4'-P-C4' energy: -48.118 flat angles P-C4'-P energy: -29.413 tors. eta vs tors. theta energy: -22.185 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: 8, replica: 10 ===================================== Write number: 61 Temperature: 1.250000 Total energy: -306.080859 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -306.080859 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -306.080859 (E_RNA) where: Base-Base interactions energy: -169.465 where: short stacking energy: -83.985 Base-Backbone interact. energy: 0.318 local terms energy: -136.933204 where: bonds (distance) C4'-P energy: -45.150 bonds (distance) P-C4' energy: -30.366 flat angles C4'-P-C4' energy: -32.309 flat angles P-C4'-P energy: -18.361 tors. eta vs tors. theta energy: -10.745 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: 9, replica: 4 ===================================== Write number: 61 Temperature: 1.300000 Total energy: -316.509642 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -316.509642 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -316.509642 (E_RNA) where: Base-Base interactions energy: -175.334 where: short stacking energy: -92.234 Base-Backbone interact. energy: -0.918 local terms energy: -140.257649 where: bonds (distance) C4'-P energy: -36.360 bonds (distance) P-C4' energy: -33.521 flat angles C4'-P-C4' energy: -36.533 flat angles P-C4'-P energy: -16.087 tors. eta vs tors. theta energy: -17.757 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 61 Temperature: 1.350000 Total energy: -170.082869 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -170.082869 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -170.082869 (E_RNA) where: Base-Base interactions energy: -71.493 where: short stacking energy: -58.912 Base-Backbone interact. energy: -1.207 local terms energy: -97.382061 where: bonds (distance) C4'-P energy: -29.239 bonds (distance) P-C4' energy: -40.074 flat angles C4'-P-C4' energy: -24.501 flat angles P-C4'-P energy: -11.531 tors. eta vs tors. theta energy: 7.963 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: 62 Temperature: 0.900000 Total energy: -684.020465 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -684.020465 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -684.020465 (E_RNA) where: Base-Base interactions energy: -455.324 where: short stacking energy: -196.507 Base-Backbone interact. energy: -1.279 local terms energy: -227.417676 where: bonds (distance) C4'-P energy: -45.844 bonds (distance) P-C4' energy: -36.910 flat angles C4'-P-C4' energy: -48.775 flat angles P-C4'-P energy: -29.353 tors. eta vs tors. theta energy: -66.534 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 62 Temperature: 0.950000 Total energy: -663.787108 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -663.787108 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -663.787108 (E_RNA) where: Base-Base interactions energy: -465.026 where: short stacking energy: -211.603 Base-Backbone interact. energy: -0.195 local terms energy: -198.565874 where: bonds (distance) C4'-P energy: -25.112 bonds (distance) P-C4' energy: -39.074 flat angles C4'-P-C4' energy: -43.446 flat angles P-C4'-P energy: -28.186 tors. eta vs tors. theta energy: -62.749 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 62 Temperature: 1.000000 Total energy: -575.575503 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.575503 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.575503 (E_RNA) where: Base-Base interactions energy: -367.771 where: short stacking energy: -148.402 Base-Backbone interact. energy: -1.400 local terms energy: -206.403914 where: bonds (distance) C4'-P energy: -39.329 bonds (distance) P-C4' energy: -40.841 flat angles C4'-P-C4' energy: -45.753 flat angles P-C4'-P energy: -34.883 tors. eta vs tors. theta energy: -45.598 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 62 Temperature: 1.050000 Total energy: -572.364880 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.364880 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.364880 (E_RNA) where: Base-Base interactions energy: -374.321 where: short stacking energy: -173.809 Base-Backbone interact. energy: -1.427 local terms energy: -196.616757 where: bonds (distance) C4'-P energy: -37.914 bonds (distance) P-C4' energy: -44.826 flat angles C4'-P-C4' energy: -45.489 flat angles P-C4'-P energy: -22.365 tors. eta vs tors. theta energy: -46.023 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 62 Temperature: 1.100000 Total energy: -596.384872 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.384872 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.384872 (E_RNA) where: Base-Base interactions energy: -424.423 where: short stacking energy: -173.346 Base-Backbone interact. energy: -1.066 local terms energy: -170.895359 where: bonds (distance) C4'-P energy: -34.327 bonds (distance) P-C4' energy: -29.518 flat angles C4'-P-C4' energy: -44.703 flat angles P-C4'-P energy: -20.096 tors. eta vs tors. theta energy: -42.251 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: 8 ===================================== Write number: 62 Temperature: 1.150000 Total energy: -520.188187 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.188187 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.188187 (E_RNA) where: Base-Base interactions energy: -339.058 where: short stacking energy: -161.988 Base-Backbone interact. energy: -1.693 local terms energy: -179.437174 where: bonds (distance) C4'-P energy: -35.766 bonds (distance) P-C4' energy: -32.342 flat angles C4'-P-C4' energy: -44.270 flat angles P-C4'-P energy: -21.309 tors. eta vs tors. theta energy: -45.750 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 62 Temperature: 1.200000 Total energy: -463.954454 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -463.954454 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -463.954454 (E_RNA) where: Base-Base interactions energy: -300.376 where: short stacking energy: -144.484 Base-Backbone interact. energy: 0.772 local terms energy: -164.350538 where: bonds (distance) C4'-P energy: -33.612 bonds (distance) P-C4' energy: -40.561 flat angles C4'-P-C4' energy: -34.125 flat angles P-C4'-P energy: -27.736 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: 8, replica: 10 ===================================== Write number: 62 Temperature: 1.250000 Total energy: -336.823143 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -336.823143 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -336.823143 (E_RNA) where: Base-Base interactions energy: -195.090 where: short stacking energy: -102.324 Base-Backbone interact. energy: -0.302 local terms energy: -141.430727 where: bonds (distance) C4'-P energy: -28.877 bonds (distance) P-C4' energy: -36.867 flat angles C4'-P-C4' energy: -37.589 flat angles P-C4'-P energy: -23.158 tors. eta vs tors. theta energy: -14.939 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 62 Temperature: 1.300000 Total energy: -297.650948 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -297.650948 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -297.650948 (E_RNA) where: Base-Base interactions energy: -170.636 where: short stacking energy: -95.590 Base-Backbone interact. energy: 0.131 local terms energy: -127.145434 where: bonds (distance) C4'-P energy: -32.744 bonds (distance) P-C4' energy: -37.550 flat angles C4'-P-C4' energy: -34.617 flat angles P-C4'-P energy: -8.996 tors. eta vs tors. theta energy: -13.239 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 62 Temperature: 1.350000 Total energy: -188.723927 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -188.723927 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -188.723927 (E_RNA) where: Base-Base interactions energy: -61.495 where: short stacking energy: -48.401 Base-Backbone interact. energy: 0.605 local terms energy: -127.834202 where: bonds (distance) C4'-P energy: -33.692 bonds (distance) P-C4' energy: -37.644 flat angles C4'-P-C4' energy: -34.616 flat angles P-C4'-P energy: -23.557 tors. eta vs tors. theta energy: 1.675 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 63 Temperature: 0.900000 Total energy: -701.669174 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -701.669174 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -701.669174 (E_RNA) where: Base-Base interactions energy: -473.708 where: short stacking energy: -192.648 Base-Backbone interact. energy: -0.392 local terms energy: -227.569525 where: bonds (distance) C4'-P energy: -43.431 bonds (distance) P-C4' energy: -42.490 flat angles C4'-P-C4' energy: -47.554 flat angles P-C4'-P energy: -31.988 tors. eta vs tors. theta energy: -62.107 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 63 Temperature: 0.950000 Total energy: -656.138919 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -656.138919 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -656.138919 (E_RNA) where: Base-Base interactions energy: -455.739 where: short stacking energy: -185.845 Base-Backbone interact. energy: -0.566 local terms energy: -199.834699 where: bonds (distance) C4'-P energy: -34.083 bonds (distance) P-C4' energy: -39.551 flat angles C4'-P-C4' energy: -39.529 flat angles P-C4'-P energy: -31.911 tors. eta vs tors. theta energy: -54.761 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 63 Temperature: 1.000000 Total energy: -575.375368 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.375368 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.375368 (E_RNA) where: Base-Base interactions energy: -382.828 where: short stacking energy: -159.767 Base-Backbone interact. energy: -0.851 local terms energy: -191.696915 where: bonds (distance) C4'-P energy: -34.185 bonds (distance) P-C4' energy: -40.910 flat angles C4'-P-C4' energy: -38.100 flat angles P-C4'-P energy: -31.378 tors. eta vs tors. theta energy: -47.124 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 63 Temperature: 1.050000 Total energy: -619.749864 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -619.749864 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -619.749864 (E_RNA) where: Base-Base interactions energy: -430.229 where: short stacking energy: -178.536 Base-Backbone interact. energy: 2.405 local terms energy: -191.926058 where: bonds (distance) C4'-P energy: -32.527 bonds (distance) P-C4' energy: -39.172 flat angles C4'-P-C4' energy: -46.285 flat angles P-C4'-P energy: -32.777 tors. eta vs tors. theta energy: -41.164 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: 5, replica: 6 ===================================== Write number: 63 Temperature: 1.100000 Total energy: -538.724155 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.724155 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.724155 (E_RNA) where: Base-Base interactions energy: -346.900 where: short stacking energy: -153.353 Base-Backbone interact. energy: -0.235 local terms energy: -191.588853 where: bonds (distance) C4'-P energy: -31.369 bonds (distance) P-C4' energy: -43.072 flat angles C4'-P-C4' energy: -37.490 flat angles P-C4'-P energy: -33.962 tors. eta vs tors. theta energy: -45.697 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: 9 ===================================== Write number: 63 Temperature: 1.150000 Total energy: -472.447840 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -472.447840 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -472.447840 (E_RNA) where: Base-Base interactions energy: -312.395 where: short stacking energy: -147.106 Base-Backbone interact. energy: -0.981 local terms energy: -159.071223 where: bonds (distance) C4'-P energy: -34.156 bonds (distance) P-C4' energy: -40.097 flat angles C4'-P-C4' energy: -35.966 flat angles P-C4'-P energy: -17.725 tors. eta vs tors. theta energy: -31.128 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 63 Temperature: 1.200000 Total energy: -474.627190 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -474.627190 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -474.627190 (E_RNA) where: Base-Base interactions energy: -295.112 where: short stacking energy: -142.257 Base-Backbone interact. energy: -0.213 local terms energy: -179.302270 where: bonds (distance) C4'-P energy: -32.748 bonds (distance) P-C4' energy: -31.305 flat angles C4'-P-C4' energy: -46.610 flat angles P-C4'-P energy: -25.755 tors. eta vs tors. theta energy: -42.884 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 63 Temperature: 1.250000 Total energy: -317.148036 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -317.148036 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -317.148036 (E_RNA) where: Base-Base interactions energy: -164.435 where: short stacking energy: -91.959 Base-Backbone interact. energy: 0.329 local terms energy: -153.041729 where: bonds (distance) C4'-P energy: -33.477 bonds (distance) P-C4' energy: -42.985 flat angles C4'-P-C4' energy: -34.341 flat angles P-C4'-P energy: -26.657 tors. eta vs tors. theta energy: -15.582 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 63 Temperature: 1.300000 Total energy: -332.513520 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -332.513520 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -332.513520 (E_RNA) where: Base-Base interactions energy: -182.508 where: short stacking energy: -100.494 Base-Backbone interact. energy: 0.244 local terms energy: -150.249035 where: bonds (distance) C4'-P energy: -29.018 bonds (distance) P-C4' energy: -34.496 flat angles C4'-P-C4' energy: -35.870 flat angles P-C4'-P energy: -26.938 tors. eta vs tors. theta energy: -23.926 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 63 Temperature: 1.350000 Total energy: -193.641221 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -193.641221 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -193.641221 (E_RNA) where: Base-Base interactions energy: -79.415 where: short stacking energy: -69.850 Base-Backbone interact. energy: -0.697 local terms energy: -113.529128 where: bonds (distance) C4'-P energy: -26.143 bonds (distance) P-C4' energy: -39.652 flat angles C4'-P-C4' energy: -33.486 flat angles P-C4'-P energy: -16.131 tors. eta vs tors. theta energy: 1.883 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 64 Temperature: 0.900000 Total energy: -699.497171 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -699.497171 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -699.497171 (E_RNA) where: Base-Base interactions energy: -478.979 where: short stacking energy: -207.762 Base-Backbone interact. energy: -1.054 local terms energy: -219.465120 where: bonds (distance) C4'-P energy: -40.271 bonds (distance) P-C4' energy: -39.923 flat angles C4'-P-C4' energy: -41.934 flat angles P-C4'-P energy: -31.222 tors. eta vs tors. theta energy: -66.115 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 64 Temperature: 0.950000 Total energy: -667.065643 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -667.065643 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -667.065643 (E_RNA) where: Base-Base interactions energy: -445.329 where: short stacking energy: -199.868 Base-Backbone interact. energy: -0.109 local terms energy: -221.626907 where: bonds (distance) C4'-P energy: -40.433 bonds (distance) P-C4' energy: -44.779 flat angles C4'-P-C4' energy: -44.336 flat angles P-C4'-P energy: -29.843 tors. eta vs tors. theta energy: -62.236 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 64 Temperature: 1.000000 Total energy: -591.856650 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.856650 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.856650 (E_RNA) where: Base-Base interactions energy: -395.608 where: short stacking energy: -184.348 Base-Backbone interact. energy: 0.407 local terms energy: -196.656141 where: bonds (distance) C4'-P energy: -37.343 bonds (distance) P-C4' energy: -30.668 flat angles C4'-P-C4' energy: -46.271 flat angles P-C4'-P energy: -29.054 tors. eta vs tors. theta energy: -53.319 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 64 Temperature: 1.050000 Total energy: -606.906902 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.906902 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.906902 (E_RNA) where: Base-Base interactions energy: -421.118 where: short stacking energy: -174.292 Base-Backbone interact. energy: 1.133 local terms energy: -186.921692 where: bonds (distance) C4'-P energy: -41.595 bonds (distance) P-C4' energy: -30.987 flat angles C4'-P-C4' energy: -35.325 flat angles P-C4'-P energy: -34.255 tors. eta vs tors. theta energy: -44.760 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: 64 Temperature: 1.100000 Total energy: -538.588027 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.588027 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.588027 (E_RNA) where: Base-Base interactions energy: -359.273 where: short stacking energy: -160.302 Base-Backbone interact. energy: -0.617 local terms energy: -178.698707 where: bonds (distance) C4'-P energy: -38.794 bonds (distance) P-C4' energy: -31.156 flat angles C4'-P-C4' energy: -44.391 flat angles P-C4'-P energy: -29.684 tors. eta vs tors. theta energy: -34.673 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 64 Temperature: 1.150000 Total energy: -463.810639 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -463.810639 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -463.810639 (E_RNA) where: Base-Base interactions energy: -297.556 where: short stacking energy: -123.794 Base-Backbone interact. energy: -0.436 local terms energy: -165.818101 where: bonds (distance) C4'-P energy: -34.744 bonds (distance) P-C4' energy: -43.616 flat angles C4'-P-C4' energy: -38.998 flat angles P-C4'-P energy: -25.160 tors. eta vs tors. theta energy: -23.301 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: 7, replica: 8 ===================================== Write number: 64 Temperature: 1.200000 Total energy: -459.921005 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -459.921005 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -459.921005 (E_RNA) where: Base-Base interactions energy: -293.561 where: short stacking energy: -142.026 Base-Backbone interact. energy: -1.294 local terms energy: -165.065635 where: bonds (distance) C4'-P energy: -31.126 bonds (distance) P-C4' energy: -38.296 flat angles C4'-P-C4' energy: -33.130 flat angles P-C4'-P energy: -27.651 tors. eta vs tors. theta energy: -34.863 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: 8, replica: 4 ===================================== Write number: 64 Temperature: 1.250000 Total energy: -308.685249 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -308.685249 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -308.685249 (E_RNA) where: Base-Base interactions energy: -166.565 where: short stacking energy: -101.102 Base-Backbone interact. energy: -0.741 local terms energy: -141.379343 where: bonds (distance) C4'-P energy: -31.955 bonds (distance) P-C4' energy: -36.067 flat angles C4'-P-C4' energy: -31.041 flat angles P-C4'-P energy: -29.270 tors. eta vs tors. theta energy: -13.047 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: 9, replica: 10 ===================================== Write number: 64 Temperature: 1.300000 Total energy: -263.293486 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -263.293486 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -263.293486 (E_RNA) where: Base-Base interactions energy: -145.731 where: short stacking energy: -68.319 Base-Backbone interact. energy: -0.594 local terms energy: -116.968543 where: bonds (distance) C4'-P energy: -36.826 bonds (distance) P-C4' energy: -26.849 flat angles C4'-P-C4' energy: -29.884 flat angles P-C4'-P energy: -15.498 tors. eta vs tors. theta energy: -7.912 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 64 Temperature: 1.350000 Total energy: -202.016898 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -202.016898 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -202.016898 (E_RNA) where: Base-Base interactions energy: -74.625 where: short stacking energy: -66.135 Base-Backbone interact. energy: -0.293 local terms energy: -127.098757 where: bonds (distance) C4'-P energy: -26.352 bonds (distance) P-C4' energy: -38.765 flat angles C4'-P-C4' energy: -29.951 flat angles P-C4'-P energy: -27.426 tors. eta vs tors. theta energy: -4.606 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 65 Temperature: 0.900000 Total energy: -703.774215 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -703.774215 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -703.774215 (E_RNA) where: Base-Base interactions energy: -479.734 where: short stacking energy: -199.905 Base-Backbone interact. energy: -1.544 local terms energy: -222.495410 where: bonds (distance) C4'-P energy: -42.993 bonds (distance) P-C4' energy: -43.295 flat angles C4'-P-C4' energy: -48.252 flat angles P-C4'-P energy: -27.516 tors. eta vs tors. theta energy: -60.440 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 65 Temperature: 0.950000 Total energy: -671.509044 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -671.509044 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -671.509044 (E_RNA) where: Base-Base interactions energy: -449.961 where: short stacking energy: -194.187 Base-Backbone interact. energy: -0.669 local terms energy: -220.879138 where: bonds (distance) C4'-P energy: -37.865 bonds (distance) P-C4' energy: -46.732 flat angles C4'-P-C4' energy: -44.421 flat angles P-C4'-P energy: -30.510 tors. eta vs tors. theta energy: -61.351 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: 3, replica: 2 ===================================== Write number: 65 Temperature: 1.000000 Total energy: -600.867163 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.867163 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.867163 (E_RNA) where: Base-Base interactions energy: -395.705 where: short stacking energy: -176.369 Base-Backbone interact. energy: 0.001 local terms energy: -205.163020 where: bonds (distance) C4'-P energy: -42.277 bonds (distance) P-C4' energy: -41.480 flat angles C4'-P-C4' energy: -47.176 flat angles P-C4'-P energy: -21.856 tors. eta vs tors. theta energy: -52.375 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 65 Temperature: 1.050000 Total energy: -610.352069 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.352069 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.352069 (E_RNA) where: Base-Base interactions energy: -419.319 where: short stacking energy: -151.217 Base-Backbone interact. energy: -1.049 local terms energy: -189.984684 where: bonds (distance) C4'-P energy: -34.655 bonds (distance) P-C4' energy: -41.661 flat angles C4'-P-C4' energy: -41.937 flat angles P-C4'-P energy: -34.868 tors. eta vs tors. theta energy: -36.864 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: 5, replica: 6 ===================================== Write number: 65 Temperature: 1.100000 Total energy: -533.377930 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.377930 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.377930 (E_RNA) where: Base-Base interactions energy: -347.684 where: short stacking energy: -159.242 Base-Backbone interact. energy: -0.901 local terms energy: -184.793331 where: bonds (distance) C4'-P energy: -33.157 bonds (distance) P-C4' energy: -42.852 flat angles C4'-P-C4' energy: -44.896 flat angles P-C4'-P energy: -21.112 tors. eta vs tors. theta energy: -42.775 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: 65 Temperature: 1.150000 Total energy: -510.606736 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.606736 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.606736 (E_RNA) where: Base-Base interactions energy: -330.785 where: short stacking energy: -131.116 Base-Backbone interact. energy: 1.788 local terms energy: -181.610037 where: bonds (distance) C4'-P energy: -40.349 bonds (distance) P-C4' energy: -39.862 flat angles C4'-P-C4' energy: -33.716 flat angles P-C4'-P energy: -27.543 tors. eta vs tors. theta energy: -40.140 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 65 Temperature: 1.200000 Total energy: -433.222483 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -433.222483 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -433.222483 (E_RNA) where: Base-Base interactions energy: -274.537 where: short stacking energy: -110.300 Base-Backbone interact. energy: 0.173 local terms energy: -158.858043 where: bonds (distance) C4'-P energy: -36.281 bonds (distance) P-C4' energy: -36.825 flat angles C4'-P-C4' energy: -39.911 flat angles P-C4'-P energy: -23.200 tors. eta vs tors. theta energy: -22.641 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: 10 ===================================== Write number: 65 Temperature: 1.250000 Total energy: -322.372388 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -322.372388 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -322.372388 (E_RNA) where: Base-Base interactions energy: -184.637 where: short stacking energy: -98.811 Base-Backbone interact. energy: 0.161 local terms energy: -137.897187 where: bonds (distance) C4'-P energy: -40.020 bonds (distance) P-C4' energy: -35.075 flat angles C4'-P-C4' energy: -30.043 flat angles P-C4'-P energy: -15.985 tors. eta vs tors. theta energy: -16.774 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: 9, replica: 4 ===================================== Write number: 65 Temperature: 1.300000 Total energy: -303.294836 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -303.294836 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -303.294836 (E_RNA) where: Base-Base interactions energy: -171.199 where: short stacking energy: -95.248 Base-Backbone interact. energy: 5.310 local terms energy: -137.405289 where: bonds (distance) C4'-P energy: -34.986 bonds (distance) P-C4' energy: -31.127 flat angles C4'-P-C4' energy: -33.885 flat angles P-C4'-P energy: -18.592 tors. eta vs tors. theta energy: -18.815 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 65 Temperature: 1.350000 Total energy: -184.483539 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -184.483539 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -184.483539 (E_RNA) where: Base-Base interactions energy: -48.504 where: short stacking energy: -47.655 Base-Backbone interact. energy: -0.302 local terms energy: -135.676705 where: bonds (distance) C4'-P energy: -37.827 bonds (distance) P-C4' energy: -33.051 flat angles C4'-P-C4' energy: -38.899 flat angles P-C4'-P energy: -25.493 tors. eta vs tors. theta energy: -0.406 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: 66 Temperature: 0.900000 Total energy: -702.981151 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -702.981151 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -702.981151 (E_RNA) where: Base-Base interactions energy: -465.999 where: short stacking energy: -210.701 Base-Backbone interact. energy: -0.935 local terms energy: -236.046947 where: bonds (distance) C4'-P energy: -37.410 bonds (distance) P-C4' energy: -46.622 flat angles C4'-P-C4' energy: -47.958 flat angles P-C4'-P energy: -35.067 tors. eta vs tors. theta energy: -68.990 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: 7 ===================================== Write number: 66 Temperature: 0.950000 Total energy: -672.307595 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -672.307595 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -672.307595 (E_RNA) where: Base-Base interactions energy: -451.806 where: short stacking energy: -211.709 Base-Backbone interact. energy: -0.097 local terms energy: -220.404383 where: bonds (distance) C4'-P energy: -42.892 bonds (distance) P-C4' energy: -44.949 flat angles C4'-P-C4' energy: -42.547 flat angles P-C4'-P energy: -32.025 tors. eta vs tors. theta energy: -57.991 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 66 Temperature: 1.000000 Total energy: -624.308389 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -624.308389 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -624.308389 (E_RNA) where: Base-Base interactions energy: -433.580 where: short stacking energy: -178.786 Base-Backbone interact. energy: 1.814 local terms energy: -192.542567 where: bonds (distance) C4'-P energy: -42.887 bonds (distance) P-C4' energy: -31.973 flat angles C4'-P-C4' energy: -44.595 flat angles P-C4'-P energy: -30.825 tors. eta vs tors. theta energy: -42.262 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 66 Temperature: 1.050000 Total energy: -569.301156 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.301156 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.301156 (E_RNA) where: Base-Base interactions energy: -367.691 where: short stacking energy: -170.093 Base-Backbone interact. energy: -0.526 local terms energy: -201.084673 where: bonds (distance) C4'-P energy: -38.864 bonds (distance) P-C4' energy: -40.823 flat angles C4'-P-C4' energy: -48.630 flat angles P-C4'-P energy: -27.996 tors. eta vs tors. theta energy: -44.772 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: 6 ===================================== Write number: 66 Temperature: 1.100000 Total energy: -551.545294 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.545294 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.545294 (E_RNA) where: Base-Base interactions energy: -369.757 where: short stacking energy: -150.702 Base-Backbone interact. energy: -0.036 local terms energy: -181.752264 where: bonds (distance) C4'-P energy: -32.885 bonds (distance) P-C4' energy: -37.891 flat angles C4'-P-C4' energy: -42.945 flat angles P-C4'-P energy: -30.444 tors. eta vs tors. theta energy: -37.587 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 66 Temperature: 1.150000 Total energy: -512.627057 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.627057 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.627057 (E_RNA) where: Base-Base interactions energy: -329.793 where: short stacking energy: -151.969 Base-Backbone interact. energy: -0.452 local terms energy: -182.382141 where: bonds (distance) C4'-P energy: -35.314 bonds (distance) P-C4' energy: -43.839 flat angles C4'-P-C4' energy: -44.433 flat angles P-C4'-P energy: -21.322 tors. eta vs tors. theta energy: -37.475 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 66 Temperature: 1.200000 Total energy: -489.454925 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -489.454925 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -489.454925 (E_RNA) where: Base-Base interactions energy: -320.135 where: short stacking energy: -154.305 Base-Backbone interact. energy: -1.876 local terms energy: -167.444296 where: bonds (distance) C4'-P energy: -34.143 bonds (distance) P-C4' energy: -34.056 flat angles C4'-P-C4' energy: -34.720 flat angles P-C4'-P energy: -28.269 tors. eta vs tors. theta energy: -36.257 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: 8, replica: 10 ===================================== Write number: 66 Temperature: 1.250000 Total energy: -357.476860 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -357.476860 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -357.476860 (E_RNA) where: Base-Base interactions energy: -204.239 where: short stacking energy: -108.825 Base-Backbone interact. energy: -0.848 local terms energy: -152.389815 where: bonds (distance) C4'-P energy: -22.472 bonds (distance) P-C4' energy: -45.730 flat angles C4'-P-C4' energy: -26.039 flat angles P-C4'-P energy: -31.278 tors. eta vs tors. theta energy: -26.871 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 66 Temperature: 1.300000 Total energy: -287.159284 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -287.159284 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -287.159284 (E_RNA) where: Base-Base interactions energy: -151.316 where: short stacking energy: -72.250 Base-Backbone interact. energy: 1.025 local terms energy: -136.868582 where: bonds (distance) C4'-P energy: -36.576 bonds (distance) P-C4' energy: -41.161 flat angles C4'-P-C4' energy: -32.616 flat angles P-C4'-P energy: -18.419 tors. eta vs tors. theta energy: -8.097 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 66 Temperature: 1.350000 Total energy: -171.376030 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -171.376030 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -171.376030 (E_RNA) where: Base-Base interactions energy: -46.222 where: short stacking energy: -43.803 Base-Backbone interact. energy: -0.530 local terms energy: -124.624208 where: bonds (distance) C4'-P energy: -37.170 bonds (distance) P-C4' energy: -43.140 flat angles C4'-P-C4' energy: -34.810 flat angles P-C4'-P energy: -7.925 tors. eta vs tors. theta energy: -1.580 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: 1, replica: 3 ===================================== Write number: 67 Temperature: 0.900000 Total energy: -698.726082 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -698.726082 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -698.726082 (E_RNA) where: Base-Base interactions energy: -482.202 where: short stacking energy: -198.219 Base-Backbone interact. energy: -0.711 local terms energy: -215.813119 where: bonds (distance) C4'-P energy: -41.594 bonds (distance) P-C4' energy: -39.687 flat angles C4'-P-C4' energy: -42.356 flat angles P-C4'-P energy: -27.134 tors. eta vs tors. theta energy: -65.042 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 67 Temperature: 0.950000 Total energy: -669.883873 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -669.883873 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -669.883873 (E_RNA) where: Base-Base interactions energy: -446.684 where: short stacking energy: -203.682 Base-Backbone interact. energy: -1.082 local terms energy: -222.118059 where: bonds (distance) C4'-P energy: -38.216 bonds (distance) P-C4' energy: -46.130 flat angles C4'-P-C4' energy: -43.560 flat angles P-C4'-P energy: -34.150 tors. eta vs tors. theta energy: -60.062 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: 1 ===================================== Write number: 67 Temperature: 1.000000 Total energy: -627.903439 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -627.903439 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -627.903439 (E_RNA) where: Base-Base interactions energy: -438.359 where: short stacking energy: -172.281 Base-Backbone interact. energy: -1.400 local terms energy: -188.144904 where: bonds (distance) C4'-P energy: -42.039 bonds (distance) P-C4' energy: -36.634 flat angles C4'-P-C4' energy: -43.544 flat angles P-C4'-P energy: -26.910 tors. eta vs tors. theta energy: -39.019 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 67 Temperature: 1.050000 Total energy: -546.621060 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.621060 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.621060 (E_RNA) where: Base-Base interactions energy: -352.948 where: short stacking energy: -166.221 Base-Backbone interact. energy: -1.646 local terms energy: -192.026811 where: bonds (distance) C4'-P energy: -42.151 bonds (distance) P-C4' energy: -46.599 flat angles C4'-P-C4' energy: -33.834 flat angles P-C4'-P energy: -25.354 tors. eta vs tors. theta energy: -44.089 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 67 Temperature: 1.100000 Total energy: -549.433655 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.433655 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.433655 (E_RNA) where: Base-Base interactions energy: -369.744 where: short stacking energy: -150.034 Base-Backbone interact. energy: 0.034 local terms energy: -179.723890 where: bonds (distance) C4'-P energy: -27.169 bonds (distance) P-C4' energy: -35.840 flat angles C4'-P-C4' energy: -44.522 flat angles P-C4'-P energy: -30.704 tors. eta vs tors. theta energy: -41.488 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: 6, replica: 8 ===================================== Write number: 67 Temperature: 1.150000 Total energy: -488.832829 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -488.832829 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -488.832829 (E_RNA) where: Base-Base interactions energy: -321.377 where: short stacking energy: -134.599 Base-Backbone interact. energy: -2.341 local terms energy: -165.114999 where: bonds (distance) C4'-P energy: -38.426 bonds (distance) P-C4' energy: -40.806 flat angles C4'-P-C4' energy: -41.733 flat angles P-C4'-P energy: -18.498 tors. eta vs tors. theta energy: -25.652 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 67 Temperature: 1.200000 Total energy: -500.495354 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -500.495354 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.495354 (E_RNA) where: Base-Base interactions energy: -332.210 where: short stacking energy: -142.073 Base-Backbone interact. energy: -0.459 local terms energy: -167.826833 where: bonds (distance) C4'-P energy: -32.052 bonds (distance) P-C4' energy: -32.933 flat angles C4'-P-C4' energy: -40.452 flat angles P-C4'-P energy: -30.071 tors. eta vs tors. theta energy: -32.319 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: 4 ===================================== Write number: 67 Temperature: 1.250000 Total energy: -347.794125 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -347.794125 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -347.794125 (E_RNA) where: Base-Base interactions energy: -202.326 where: short stacking energy: -112.096 Base-Backbone interact. energy: -1.619 local terms energy: -143.849284 where: bonds (distance) C4'-P energy: -34.512 bonds (distance) P-C4' energy: -29.104 flat angles C4'-P-C4' energy: -39.475 flat angles P-C4'-P energy: -18.270 tors. eta vs tors. theta energy: -22.489 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: 10 ===================================== Write number: 67 Temperature: 1.300000 Total energy: -280.486721 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -280.486721 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -280.486721 (E_RNA) where: Base-Base interactions energy: -147.820 where: short stacking energy: -78.899 Base-Backbone interact. energy: 0.083 local terms energy: -132.749534 where: bonds (distance) C4'-P energy: -33.073 bonds (distance) P-C4' energy: -38.034 flat angles C4'-P-C4' energy: -25.095 flat angles P-C4'-P energy: -24.877 tors. eta vs tors. theta energy: -11.671 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 67 Temperature: 1.350000 Total energy: -198.075369 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -198.075369 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -198.075369 (E_RNA) where: Base-Base interactions energy: -79.971 where: short stacking energy: -51.035 Base-Backbone interact. energy: -0.840 local terms energy: -117.264623 where: bonds (distance) C4'-P energy: -34.849 bonds (distance) P-C4' energy: -44.140 flat angles C4'-P-C4' energy: -28.933 flat angles P-C4'-P energy: -9.773 tors. eta vs tors. theta energy: 0.431 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 68 Temperature: 0.900000 Total energy: -703.611021 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -703.611021 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -703.611021 (E_RNA) where: Base-Base interactions energy: -476.405 where: short stacking energy: -205.450 Base-Backbone interact. energy: -3.021 local terms energy: -224.184858 where: bonds (distance) C4'-P energy: -41.072 bonds (distance) P-C4' energy: -40.144 flat angles C4'-P-C4' energy: -51.582 flat angles P-C4'-P energy: -28.556 tors. eta vs tors. theta energy: -62.831 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: 2, replica: 7 ===================================== Write number: 68 Temperature: 0.950000 Total energy: -651.572551 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -651.572551 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -651.572551 (E_RNA) where: Base-Base interactions energy: -450.395 where: short stacking energy: -198.529 Base-Backbone interact. energy: -0.544 local terms energy: -200.633321 where: bonds (distance) C4'-P energy: -37.818 bonds (distance) P-C4' energy: -34.276 flat angles C4'-P-C4' energy: -41.310 flat angles P-C4'-P energy: -24.981 tors. eta vs tors. theta energy: -62.249 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 68 Temperature: 1.000000 Total energy: -615.412857 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -615.412857 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -615.412857 (E_RNA) where: Base-Base interactions energy: -434.271 where: short stacking energy: -178.151 Base-Backbone interact. energy: -1.080 local terms energy: -180.062739 where: bonds (distance) C4'-P energy: -38.276 bonds (distance) P-C4' energy: -36.845 flat angles C4'-P-C4' energy: -36.932 flat angles P-C4'-P energy: -26.513 tors. eta vs tors. theta energy: -41.496 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: 68 Temperature: 1.050000 Total energy: -558.731017 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.731017 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.731017 (E_RNA) where: Base-Base interactions energy: -374.188 where: short stacking energy: -178.129 Base-Backbone interact. energy: -2.845 local terms energy: -181.697628 where: bonds (distance) C4'-P energy: -28.776 bonds (distance) P-C4' energy: -35.054 flat angles C4'-P-C4' energy: -40.419 flat angles P-C4'-P energy: -26.470 tors. eta vs tors. theta energy: -50.979 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 68 Temperature: 1.100000 Total energy: -542.777406 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.777406 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.777406 (E_RNA) where: Base-Base interactions energy: -359.227 where: short stacking energy: -161.214 Base-Backbone interact. energy: -0.232 local terms energy: -183.318505 where: bonds (distance) C4'-P energy: -29.488 bonds (distance) P-C4' energy: -41.817 flat angles C4'-P-C4' energy: -41.523 flat angles P-C4'-P energy: -27.770 tors. eta vs tors. theta energy: -42.720 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 68 Temperature: 1.150000 Total energy: -421.396408 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -421.396408 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -421.396408 (E_RNA) where: Base-Base interactions energy: -261.558 where: short stacking energy: -127.995 Base-Backbone interact. energy: -0.764 local terms energy: -159.074862 where: bonds (distance) C4'-P energy: -30.006 bonds (distance) P-C4' energy: -36.375 flat angles C4'-P-C4' energy: -32.265 flat angles P-C4'-P energy: -24.968 tors. eta vs tors. theta energy: -35.461 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: 9 ===================================== Write number: 68 Temperature: 1.200000 Total energy: -467.563867 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -467.563867 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -467.563867 (E_RNA) where: Base-Base interactions energy: -317.492 where: short stacking energy: -134.413 Base-Backbone interact. energy: -0.423 local terms energy: -149.648443 where: bonds (distance) C4'-P energy: -42.099 bonds (distance) P-C4' energy: -26.353 flat angles C4'-P-C4' energy: -26.750 flat angles P-C4'-P energy: -23.354 tors. eta vs tors. theta energy: -31.093 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 68 Temperature: 1.250000 Total energy: -341.384514 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -341.384514 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -341.384514 (E_RNA) where: Base-Base interactions energy: -185.912 where: short stacking energy: -103.088 Base-Backbone interact. energy: -1.024 local terms energy: -154.448793 where: bonds (distance) C4'-P energy: -36.647 bonds (distance) P-C4' energy: -41.833 flat angles C4'-P-C4' energy: -35.161 flat angles P-C4'-P energy: -13.571 tors. eta vs tors. theta energy: -27.237 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 68 Temperature: 1.300000 Total energy: -279.887598 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -279.887598 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -279.887598 (E_RNA) where: Base-Base interactions energy: -166.623 where: short stacking energy: -77.808 Base-Backbone interact. energy: 1.654 local terms energy: -114.918861 where: bonds (distance) C4'-P energy: -29.526 bonds (distance) P-C4' energy: -43.463 flat angles C4'-P-C4' energy: -27.859 flat angles P-C4'-P energy: -16.256 tors. eta vs tors. theta energy: 2.185 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: 10, replica: 5 ===================================== Write number: 68 Temperature: 1.350000 Total energy: -177.521420 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -177.521420 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -177.521420 (E_RNA) where: Base-Base interactions energy: -56.082 where: short stacking energy: -39.491 Base-Backbone interact. energy: -1.378 local terms energy: -120.061807 where: bonds (distance) C4'-P energy: -36.505 bonds (distance) P-C4' energy: -37.081 flat angles C4'-P-C4' energy: -34.791 flat angles P-C4'-P energy: -17.295 tors. eta vs tors. theta energy: 5.609 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 69 Temperature: 0.900000 Total energy: -714.735114 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -714.735114 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -714.735114 (E_RNA) where: Base-Base interactions energy: -487.471 where: short stacking energy: -215.315 Base-Backbone interact. energy: -0.382 local terms energy: -226.882167 where: bonds (distance) C4'-P energy: -42.784 bonds (distance) P-C4' energy: -38.724 flat angles C4'-P-C4' energy: -49.338 flat angles P-C4'-P energy: -31.378 tors. eta vs tors. theta energy: -64.658 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 69 Temperature: 0.950000 Total energy: -650.972559 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -650.972559 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -650.972559 (E_RNA) where: Base-Base interactions energy: -442.364 where: short stacking energy: -201.410 Base-Backbone interact. energy: 0.891 local terms energy: -209.499949 where: bonds (distance) C4'-P energy: -40.793 bonds (distance) P-C4' energy: -36.633 flat angles C4'-P-C4' energy: -39.439 flat angles P-C4'-P energy: -31.378 tors. eta vs tors. theta energy: -61.257 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 69 Temperature: 1.000000 Total energy: -642.867557 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -642.867557 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -642.867557 (E_RNA) where: Base-Base interactions energy: -464.618 where: short stacking energy: -179.715 Base-Backbone interact. energy: -0.773 local terms energy: -177.476484 where: bonds (distance) C4'-P energy: -36.368 bonds (distance) P-C4' energy: -35.775 flat angles C4'-P-C4' energy: -34.601 flat angles P-C4'-P energy: -34.644 tors. eta vs tors. theta energy: -36.088 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 69 Temperature: 1.050000 Total energy: -568.752256 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.752256 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.752256 (E_RNA) where: Base-Base interactions energy: -369.933 where: short stacking energy: -161.539 Base-Backbone interact. energy: -1.889 local terms energy: -196.929985 where: bonds (distance) C4'-P energy: -41.399 bonds (distance) P-C4' energy: -44.699 flat angles C4'-P-C4' energy: -37.988 flat angles P-C4'-P energy: -30.085 tors. eta vs tors. theta energy: -42.759 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 69 Temperature: 1.100000 Total energy: -539.906073 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.906073 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.906073 (E_RNA) where: Base-Base interactions energy: -354.208 where: short stacking energy: -158.977 Base-Backbone interact. energy: -1.956 local terms energy: -183.742267 where: bonds (distance) C4'-P energy: -31.990 bonds (distance) P-C4' energy: -38.532 flat angles C4'-P-C4' energy: -44.750 flat angles P-C4'-P energy: -28.089 tors. eta vs tors. theta energy: -40.381 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 69 Temperature: 1.150000 Total energy: -492.184227 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -492.184227 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -492.184227 (E_RNA) where: Base-Base interactions energy: -317.906 where: short stacking energy: -140.825 Base-Backbone interact. energy: -1.973 local terms energy: -172.305481 where: bonds (distance) C4'-P energy: -39.067 bonds (distance) P-C4' energy: -45.022 flat angles C4'-P-C4' energy: -28.831 flat angles P-C4'-P energy: -25.923 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: 7, replica: 8 ===================================== Write number: 69 Temperature: 1.200000 Total energy: -418.253992 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -418.253992 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -418.253992 (E_RNA) where: Base-Base interactions energy: -252.164 where: short stacking energy: -112.695 Base-Backbone interact. energy: -0.552 local terms energy: -165.537370 where: bonds (distance) C4'-P energy: -35.178 bonds (distance) P-C4' energy: -40.841 flat angles C4'-P-C4' energy: -40.747 flat angles P-C4'-P energy: -24.022 tors. eta vs tors. theta energy: -24.749 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 69 Temperature: 1.250000 Total energy: -324.965150 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -324.965150 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -324.965150 (E_RNA) where: Base-Base interactions energy: -195.923 where: short stacking energy: -105.935 Base-Backbone interact. energy: 0.170 local terms energy: -129.212853 where: bonds (distance) C4'-P energy: -28.871 bonds (distance) P-C4' energy: -32.789 flat angles C4'-P-C4' energy: -34.426 flat angles P-C4'-P energy: -18.191 tors. eta vs tors. theta energy: -14.937 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 69 Temperature: 1.300000 Total energy: -283.736520 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -283.736520 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -283.736520 (E_RNA) where: Base-Base interactions energy: -153.330 where: short stacking energy: -82.773 Base-Backbone interact. energy: 1.903 local terms energy: -132.310009 where: bonds (distance) C4'-P energy: -30.307 bonds (distance) P-C4' energy: -47.670 flat angles C4'-P-C4' energy: -28.326 flat angles P-C4'-P energy: -16.700 tors. eta vs tors. theta energy: -9.307 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 69 Temperature: 1.350000 Total energy: -184.513761 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -184.513761 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -184.513761 (E_RNA) where: Base-Base interactions energy: -69.281 where: short stacking energy: -65.280 Base-Backbone interact. energy: 4.973 local terms energy: -120.206299 where: bonds (distance) C4'-P energy: -37.983 bonds (distance) P-C4' energy: -35.482 flat angles C4'-P-C4' energy: -18.019 flat angles P-C4'-P energy: -29.464 tors. eta vs tors. theta energy: 0.742 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: 1, replica: 3 ===================================== Write number: 70 Temperature: 0.900000 Total energy: -696.777447 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -696.777447 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -696.777447 (E_RNA) where: Base-Base interactions energy: -479.419 where: short stacking energy: -218.105 Base-Backbone interact. energy: -0.130 local terms energy: -217.228619 where: bonds (distance) C4'-P energy: -39.643 bonds (distance) P-C4' energy: -41.430 flat angles C4'-P-C4' energy: -46.008 flat angles P-C4'-P energy: -24.580 tors. eta vs tors. theta energy: -65.567 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 70 Temperature: 0.950000 Total energy: -654.282991 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -654.282991 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -654.282991 (E_RNA) where: Base-Base interactions energy: -432.659 where: short stacking energy: -201.901 Base-Backbone interact. energy: -0.901 local terms energy: -220.722819 where: bonds (distance) C4'-P energy: -38.087 bonds (distance) P-C4' energy: -43.113 flat angles C4'-P-C4' energy: -44.887 flat angles P-C4'-P energy: -31.951 tors. eta vs tors. theta energy: -62.683 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 70 Temperature: 1.000000 Total energy: -622.350504 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -622.350504 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -622.350504 (E_RNA) where: Base-Base interactions energy: -451.259 where: short stacking energy: -168.628 Base-Backbone interact. energy: -1.816 local terms energy: -169.276004 where: bonds (distance) C4'-P energy: -33.453 bonds (distance) P-C4' energy: -34.815 flat angles C4'-P-C4' energy: -37.642 flat angles P-C4'-P energy: -23.376 tors. eta vs tors. theta energy: -39.989 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: 2 ===================================== Write number: 70 Temperature: 1.050000 Total energy: -588.206975 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.206975 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.206975 (E_RNA) where: Base-Base interactions energy: -406.431 where: short stacking energy: -176.637 Base-Backbone interact. energy: -0.238 local terms energy: -181.537509 where: bonds (distance) C4'-P energy: -35.405 bonds (distance) P-C4' energy: -43.691 flat angles C4'-P-C4' energy: -33.330 flat angles P-C4'-P energy: -31.815 tors. eta vs tors. theta energy: -37.298 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: 6 ===================================== Write number: 70 Temperature: 1.100000 Total energy: -544.635505 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.635505 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.635505 (E_RNA) where: Base-Base interactions energy: -371.889 where: short stacking energy: -170.515 Base-Backbone interact. energy: 0.860 local terms energy: -173.607096 where: bonds (distance) C4'-P energy: -31.816 bonds (distance) P-C4' energy: -34.335 flat angles C4'-P-C4' energy: -37.813 flat angles P-C4'-P energy: -31.100 tors. eta vs tors. theta energy: -38.543 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: 6, replica: 9 ===================================== Write number: 70 Temperature: 1.150000 Total energy: -496.737105 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -496.737105 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -496.737105 (E_RNA) where: Base-Base interactions energy: -323.272 where: short stacking energy: -145.049 Base-Backbone interact. energy: -1.408 local terms energy: -172.057357 where: bonds (distance) C4'-P energy: -26.618 bonds (distance) P-C4' energy: -36.547 flat angles C4'-P-C4' energy: -45.011 flat angles P-C4'-P energy: -24.923 tors. eta vs tors. theta energy: -38.958 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 70 Temperature: 1.200000 Total energy: -461.457370 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -461.457370 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -461.457370 (E_RNA) where: Base-Base interactions energy: -301.216 where: short stacking energy: -145.620 Base-Backbone interact. energy: -1.551 local terms energy: -158.690141 where: bonds (distance) C4'-P energy: -31.352 bonds (distance) P-C4' energy: -32.228 flat angles C4'-P-C4' energy: -38.073 flat angles P-C4'-P energy: -22.991 tors. eta vs tors. theta energy: -34.047 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 70 Temperature: 1.250000 Total energy: -323.689410 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -323.689410 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -323.689410 (E_RNA) where: Base-Base interactions energy: -168.803 where: short stacking energy: -94.332 Base-Backbone interact. energy: -1.505 local terms energy: -153.381538 where: bonds (distance) C4'-P energy: -29.184 bonds (distance) P-C4' energy: -36.062 flat angles C4'-P-C4' energy: -40.745 flat angles P-C4'-P energy: -29.731 tors. eta vs tors. theta energy: -17.658 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 70 Temperature: 1.300000 Total energy: -261.096576 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -261.096576 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -261.096576 (E_RNA) where: Base-Base interactions energy: -127.370 where: short stacking energy: -76.849 Base-Backbone interact. energy: -1.833 local terms energy: -131.893388 where: bonds (distance) C4'-P energy: -33.264 bonds (distance) P-C4' energy: -38.274 flat angles C4'-P-C4' energy: -34.290 flat angles P-C4'-P energy: -18.507 tors. eta vs tors. theta energy: -7.558 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: 5 ===================================== Write number: 70 Temperature: 1.350000 Total energy: -174.061805 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -174.061805 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -174.061805 (E_RNA) where: Base-Base interactions energy: -62.337 where: short stacking energy: -51.679 Base-Backbone interact. energy: -0.848 local terms energy: -110.876704 where: bonds (distance) C4'-P energy: -27.947 bonds (distance) P-C4' energy: -40.611 flat angles C4'-P-C4' energy: -30.632 flat angles P-C4'-P energy: -16.894 tors. eta vs tors. theta energy: 5.208 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: 71 Temperature: 0.900000 Total energy: -697.379495 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -697.379495 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -697.379495 (E_RNA) where: Base-Base interactions energy: -473.192 where: short stacking energy: -213.735 Base-Backbone interact. energy: -1.526 local terms energy: -222.661736 where: bonds (distance) C4'-P energy: -42.480 bonds (distance) P-C4' energy: -45.014 flat angles C4'-P-C4' energy: -44.268 flat angles P-C4'-P energy: -30.242 tors. eta vs tors. theta energy: -60.657 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: 2, replica: 7 ===================================== Write number: 71 Temperature: 0.950000 Total energy: -675.422358 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -675.422358 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -675.422358 (E_RNA) where: Base-Base interactions energy: -457.108 where: short stacking energy: -205.148 Base-Backbone interact. energy: -0.068 local terms energy: -218.246989 where: bonds (distance) C4'-P energy: -39.660 bonds (distance) P-C4' energy: -38.003 flat angles C4'-P-C4' energy: -49.280 flat angles P-C4'-P energy: -26.019 tors. eta vs tors. theta energy: -65.285 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: 1 ===================================== Write number: 71 Temperature: 1.000000 Total energy: -624.919361 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -624.919361 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -624.919361 (E_RNA) where: Base-Base interactions energy: -435.855 where: short stacking energy: -162.887 Base-Backbone interact. energy: 2.823 local terms energy: -191.887530 where: bonds (distance) C4'-P energy: -36.153 bonds (distance) P-C4' energy: -41.760 flat angles C4'-P-C4' energy: -41.843 flat angles P-C4'-P energy: -37.495 tors. eta vs tors. theta energy: -34.636 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 71 Temperature: 1.050000 Total energy: -582.900276 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.900276 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.900276 (E_RNA) where: Base-Base interactions energy: -386.203 where: short stacking energy: -156.139 Base-Backbone interact. energy: -0.359 local terms energy: -196.338001 where: bonds (distance) C4'-P energy: -47.803 bonds (distance) P-C4' energy: -36.305 flat angles C4'-P-C4' energy: -41.681 flat angles P-C4'-P energy: -24.962 tors. eta vs tors. theta energy: -45.587 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: 5, replica: 6 ===================================== Write number: 71 Temperature: 1.100000 Total energy: -524.128889 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.128889 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.128889 (E_RNA) where: Base-Base interactions energy: -350.389 where: short stacking energy: -156.384 Base-Backbone interact. energy: -0.367 local terms energy: -173.372938 where: bonds (distance) C4'-P energy: -40.452 bonds (distance) P-C4' energy: -32.141 flat angles C4'-P-C4' energy: -44.999 flat angles P-C4'-P energy: -21.697 tors. eta vs tors. theta energy: -34.084 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 71 Temperature: 1.150000 Total energy: -533.703037 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.703037 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.703037 (E_RNA) where: Base-Base interactions energy: -349.610 where: short stacking energy: -143.383 Base-Backbone interact. energy: -2.577 local terms energy: -181.516034 where: bonds (distance) C4'-P energy: -36.216 bonds (distance) P-C4' energy: -36.260 flat angles C4'-P-C4' energy: -41.574 flat angles P-C4'-P energy: -29.304 tors. eta vs tors. theta energy: -38.162 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: 7, replica: 8 ===================================== Write number: 71 Temperature: 1.200000 Total energy: -455.567322 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -455.567322 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -455.567322 (E_RNA) where: Base-Base interactions energy: -298.124 where: short stacking energy: -129.110 Base-Backbone interact. energy: 0.345 local terms energy: -157.787557 where: bonds (distance) C4'-P energy: -25.927 bonds (distance) P-C4' energy: -35.910 flat angles C4'-P-C4' energy: -42.516 flat angles P-C4'-P energy: -17.600 tors. eta vs tors. theta energy: -35.835 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: 8, replica: 4 ===================================== Write number: 71 Temperature: 1.250000 Total energy: -343.853628 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -343.853628 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -343.853628 (E_RNA) where: Base-Base interactions energy: -197.399 where: short stacking energy: -105.696 Base-Backbone interact. energy: -0.234 local terms energy: -146.220618 where: bonds (distance) C4'-P energy: -29.354 bonds (distance) P-C4' energy: -33.503 flat angles C4'-P-C4' energy: -33.560 flat angles P-C4'-P energy: -25.711 tors. eta vs tors. theta energy: -24.094 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 71 Temperature: 1.300000 Total energy: -273.234598 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -273.234598 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -273.234598 (E_RNA) where: Base-Base interactions energy: -145.936 where: short stacking energy: -86.505 Base-Backbone interact. energy: 0.527 local terms energy: -127.825386 where: bonds (distance) C4'-P energy: -35.143 bonds (distance) P-C4' energy: -28.449 flat angles C4'-P-C4' energy: -36.593 flat angles P-C4'-P energy: -21.808 tors. eta vs tors. theta energy: -5.832 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 71 Temperature: 1.350000 Total energy: -177.218182 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -177.218182 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -177.218182 (E_RNA) where: Base-Base interactions energy: -80.388 where: short stacking energy: -73.284 Base-Backbone interact. energy: 3.558 local terms energy: -100.387665 where: bonds (distance) C4'-P energy: -24.254 bonds (distance) P-C4' energy: -36.123 flat angles C4'-P-C4' energy: -28.267 flat angles P-C4'-P energy: -15.774 tors. eta vs tors. theta energy: 4.031 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: 3 ===================================== Write number: 72 Temperature: 0.900000 Total energy: -695.863256 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -695.863256 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -695.863256 (E_RNA) where: Base-Base interactions energy: -461.704 where: short stacking energy: -205.694 Base-Backbone interact. energy: -1.301 local terms energy: -232.858227 where: bonds (distance) C4'-P energy: -39.977 bonds (distance) P-C4' energy: -51.323 flat angles C4'-P-C4' energy: -48.863 flat angles P-C4'-P energy: -26.526 tors. eta vs tors. theta energy: -66.169 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 72 Temperature: 0.950000 Total energy: -678.677372 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -678.677372 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -678.677372 (E_RNA) where: Base-Base interactions energy: -473.620 where: short stacking energy: -189.857 Base-Backbone interact. energy: -0.720 local terms energy: -204.337272 where: bonds (distance) C4'-P energy: -36.882 bonds (distance) P-C4' energy: -35.382 flat angles C4'-P-C4' energy: -41.206 flat angles P-C4'-P energy: -28.866 tors. eta vs tors. theta energy: -62.002 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: 1 ===================================== Write number: 72 Temperature: 1.000000 Total energy: -629.710073 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -629.710073 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -629.710073 (E_RNA) where: Base-Base interactions energy: -441.599 where: short stacking energy: -186.248 Base-Backbone interact. energy: -1.234 local terms energy: -186.877862 where: bonds (distance) C4'-P energy: -39.137 bonds (distance) P-C4' energy: -27.433 flat angles C4'-P-C4' energy: -45.061 flat angles P-C4'-P energy: -28.407 tors. eta vs tors. theta energy: -46.840 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: 2 ===================================== Write number: 72 Temperature: 1.050000 Total energy: -583.356975 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.356975 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.356975 (E_RNA) where: Base-Base interactions energy: -393.965 where: short stacking energy: -176.468 Base-Backbone interact. energy: -0.155 local terms energy: -189.237314 where: bonds (distance) C4'-P energy: -29.109 bonds (distance) P-C4' energy: -38.203 flat angles C4'-P-C4' energy: -39.522 flat angles P-C4'-P energy: -24.789 tors. eta vs tors. theta energy: -57.615 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 72 Temperature: 1.100000 Total energy: -527.523488 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.523488 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.523488 (E_RNA) where: Base-Base interactions energy: -358.367 where: short stacking energy: -152.327 Base-Backbone interact. energy: -0.904 local terms energy: -168.252209 where: bonds (distance) C4'-P energy: -37.069 bonds (distance) P-C4' energy: -34.587 flat angles C4'-P-C4' energy: -39.386 flat angles P-C4'-P energy: -26.434 tors. eta vs tors. theta energy: -30.776 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 72 Temperature: 1.150000 Total energy: -524.175356 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.175356 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.175356 (E_RNA) where: Base-Base interactions energy: -332.107 where: short stacking energy: -154.254 Base-Backbone interact. energy: 0.397 local terms energy: -192.465772 where: bonds (distance) C4'-P energy: -31.976 bonds (distance) P-C4' energy: -41.710 flat angles C4'-P-C4' energy: -44.778 flat angles P-C4'-P energy: -25.218 tors. eta vs tors. theta energy: -48.784 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 72 Temperature: 1.200000 Total energy: -469.590324 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -469.590324 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -469.590324 (E_RNA) where: Base-Base interactions energy: -295.657 where: short stacking energy: -144.122 Base-Backbone interact. energy: -0.578 local terms energy: -173.355455 where: bonds (distance) C4'-P energy: -33.247 bonds (distance) P-C4' energy: -36.786 flat angles C4'-P-C4' energy: -40.363 flat angles P-C4'-P energy: -24.062 tors. eta vs tors. theta energy: -38.897 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: 8, replica: 4 ===================================== Write number: 72 Temperature: 1.250000 Total energy: -303.412127 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -303.412127 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -303.412127 (E_RNA) where: Base-Base interactions energy: -174.836 where: short stacking energy: -93.360 Base-Backbone interact. energy: -1.682 local terms energy: -126.893465 where: bonds (distance) C4'-P energy: -36.063 bonds (distance) P-C4' energy: -31.221 flat angles C4'-P-C4' energy: -24.511 flat angles P-C4'-P energy: -23.603 tors. eta vs tors. theta energy: -11.496 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 72 Temperature: 1.300000 Total energy: -275.656349 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -275.656349 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -275.656349 (E_RNA) where: Base-Base interactions energy: -142.130 where: short stacking energy: -81.400 Base-Backbone interact. energy: 0.028 local terms energy: -133.554704 where: bonds (distance) C4'-P energy: -30.730 bonds (distance) P-C4' energy: -41.707 flat angles C4'-P-C4' energy: -34.141 flat angles P-C4'-P energy: -16.182 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: 10, replica: 5 ===================================== Write number: 72 Temperature: 1.350000 Total energy: -201.520746 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -201.520746 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -201.520746 (E_RNA) where: Base-Base interactions energy: -92.547 where: short stacking energy: -59.713 Base-Backbone interact. energy: -1.649 local terms energy: -107.324783 where: bonds (distance) C4'-P energy: -33.971 bonds (distance) P-C4' energy: -42.653 flat angles C4'-P-C4' energy: -14.474 flat angles P-C4'-P energy: -15.929 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: 1, replica: 3 ===================================== Write number: 73 Temperature: 0.900000 Total energy: -697.238627 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -697.238627 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -697.238627 (E_RNA) where: Base-Base interactions energy: -466.149 where: short stacking energy: -186.259 Base-Backbone interact. energy: -1.969 local terms energy: -229.119957 where: bonds (distance) C4'-P energy: -37.776 bonds (distance) P-C4' energy: -44.054 flat angles C4'-P-C4' energy: -48.655 flat angles P-C4'-P energy: -32.499 tors. eta vs tors. theta energy: -66.135 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 73 Temperature: 0.950000 Total energy: -641.889504 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -641.889504 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -641.889504 (E_RNA) where: Base-Base interactions energy: -437.356 where: short stacking energy: -199.529 Base-Backbone interact. energy: -0.010 local terms energy: -204.523171 where: bonds (distance) C4'-P energy: -37.490 bonds (distance) P-C4' energy: -41.209 flat angles C4'-P-C4' energy: -45.502 flat angles P-C4'-P energy: -25.893 tors. eta vs tors. theta energy: -54.429 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 73 Temperature: 1.000000 Total energy: -613.663110 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -613.663110 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -613.663110 (E_RNA) where: Base-Base interactions energy: -430.317 where: short stacking energy: -182.139 Base-Backbone interact. energy: 0.032 local terms energy: -183.377741 where: bonds (distance) C4'-P energy: -39.592 bonds (distance) P-C4' energy: -40.952 flat angles C4'-P-C4' energy: -40.684 flat angles P-C4'-P energy: -23.560 tors. eta vs tors. theta energy: -38.590 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: 2 ===================================== Write number: 73 Temperature: 1.050000 Total energy: -610.044723 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.044723 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.044723 (E_RNA) where: Base-Base interactions energy: -401.807 where: short stacking energy: -182.176 Base-Backbone interact. energy: -1.070 local terms energy: -207.168073 where: bonds (distance) C4'-P energy: -38.683 bonds (distance) P-C4' energy: -36.579 flat angles C4'-P-C4' energy: -39.666 flat angles P-C4'-P energy: -34.580 tors. eta vs tors. theta energy: -57.660 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 73 Temperature: 1.100000 Total energy: -525.559528 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.559528 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.559528 (E_RNA) where: Base-Base interactions energy: -332.371 where: short stacking energy: -155.568 Base-Backbone interact. energy: 0.851 local terms energy: -194.039797 where: bonds (distance) C4'-P energy: -40.247 bonds (distance) P-C4' energy: -39.630 flat angles C4'-P-C4' energy: -42.914 flat angles P-C4'-P energy: -29.983 tors. eta vs tors. theta energy: -41.267 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: 9 ===================================== Write number: 73 Temperature: 1.150000 Total energy: -500.856262 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -500.856262 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.856262 (E_RNA) where: Base-Base interactions energy: -331.764 where: short stacking energy: -147.805 Base-Backbone interact. energy: -0.555 local terms energy: -168.538068 where: bonds (distance) C4'-P energy: -31.219 bonds (distance) P-C4' energy: -41.754 flat angles C4'-P-C4' energy: -37.439 flat angles P-C4'-P energy: -23.371 tors. eta vs tors. theta energy: -34.754 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 73 Temperature: 1.200000 Total energy: -491.871622 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -491.871622 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -491.871622 (E_RNA) where: Base-Base interactions energy: -310.272 where: short stacking energy: -143.437 Base-Backbone interact. energy: -0.763 local terms energy: -180.837030 where: bonds (distance) C4'-P energy: -36.355 bonds (distance) P-C4' energy: -37.596 flat angles C4'-P-C4' energy: -41.662 flat angles P-C4'-P energy: -32.587 tors. eta vs tors. theta energy: -32.638 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 73 Temperature: 1.250000 Total energy: -350.027686 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -350.027686 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -350.027686 (E_RNA) where: Base-Base interactions energy: -191.338 where: short stacking energy: -90.848 Base-Backbone interact. energy: -0.557 local terms energy: -158.132746 where: bonds (distance) C4'-P energy: -43.921 bonds (distance) P-C4' energy: -41.166 flat angles C4'-P-C4' energy: -38.133 flat angles P-C4'-P energy: -22.429 tors. eta vs tors. theta energy: -12.483 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 73 Temperature: 1.300000 Total energy: -288.276511 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -288.276511 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -288.276511 (E_RNA) where: Base-Base interactions energy: -172.952 where: short stacking energy: -91.644 Base-Backbone interact. energy: -0.611 local terms energy: -114.714176 where: bonds (distance) C4'-P energy: -24.242 bonds (distance) P-C4' energy: -28.449 flat angles C4'-P-C4' energy: -38.449 flat angles P-C4'-P energy: -10.035 tors. eta vs tors. theta energy: -13.539 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 73 Temperature: 1.350000 Total energy: -183.290920 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -183.290920 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -183.290920 (E_RNA) where: Base-Base interactions energy: -73.496 where: short stacking energy: -54.924 Base-Backbone interact. energy: -2.669 local terms energy: -107.126141 where: bonds (distance) C4'-P energy: -30.801 bonds (distance) P-C4' energy: -37.609 flat angles C4'-P-C4' energy: -25.140 flat angles P-C4'-P energy: -17.202 tors. eta vs tors. theta energy: 3.625 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 74 Temperature: 0.900000 Total energy: -697.472701 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -697.472701 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -697.472701 (E_RNA) where: Base-Base interactions energy: -481.038 where: short stacking energy: -188.015 Base-Backbone interact. energy: 0.060 local terms energy: -216.494733 where: bonds (distance) C4'-P energy: -37.660 bonds (distance) P-C4' energy: -40.988 flat angles C4'-P-C4' energy: -46.027 flat angles P-C4'-P energy: -29.880 tors. eta vs tors. theta energy: -61.940 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 74 Temperature: 0.950000 Total energy: -650.764401 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -650.764401 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -650.764401 (E_RNA) where: Base-Base interactions energy: -441.042 where: short stacking energy: -204.162 Base-Backbone interact. energy: -0.842 local terms energy: -208.880756 where: bonds (distance) C4'-P energy: -35.094 bonds (distance) P-C4' energy: -37.787 flat angles C4'-P-C4' energy: -46.273 flat angles P-C4'-P energy: -26.712 tors. eta vs tors. theta energy: -63.015 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: 2 ===================================== Write number: 74 Temperature: 1.000000 Total energy: -606.895867 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.895867 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.895867 (E_RNA) where: Base-Base interactions energy: -396.262 where: short stacking energy: -188.490 Base-Backbone interact. energy: -0.748 local terms energy: -209.885648 where: bonds (distance) C4'-P energy: -39.097 bonds (distance) P-C4' energy: -42.745 flat angles C4'-P-C4' energy: -43.600 flat angles P-C4'-P energy: -26.445 tors. eta vs tors. theta energy: -57.998 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 74 Temperature: 1.050000 Total energy: -614.124345 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -614.124345 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -614.124345 (E_RNA) where: Base-Base interactions energy: -419.877 where: short stacking energy: -172.617 Base-Backbone interact. energy: -0.444 local terms energy: -193.803629 where: bonds (distance) C4'-P energy: -37.925 bonds (distance) P-C4' energy: -37.847 flat angles C4'-P-C4' energy: -43.608 flat angles P-C4'-P energy: -33.029 tors. eta vs tors. theta energy: -41.394 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 74 Temperature: 1.100000 Total energy: -503.757454 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -503.757454 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.757454 (E_RNA) where: Base-Base interactions energy: -327.064 where: short stacking energy: -127.881 Base-Backbone interact. energy: -0.211 local terms energy: -176.482327 where: bonds (distance) C4'-P energy: -35.834 bonds (distance) P-C4' energy: -44.688 flat angles C4'-P-C4' energy: -43.078 flat angles P-C4'-P energy: -26.523 tors. eta vs tors. theta energy: -26.359 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: 6, replica: 9 ===================================== Write number: 74 Temperature: 1.150000 Total energy: -508.287545 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.287545 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.287545 (E_RNA) where: Base-Base interactions energy: -338.825 where: short stacking energy: -158.078 Base-Backbone interact. energy: -0.304 local terms energy: -169.158529 where: bonds (distance) C4'-P energy: -35.948 bonds (distance) P-C4' energy: -35.313 flat angles C4'-P-C4' energy: -34.596 flat angles P-C4'-P energy: -22.434 tors. eta vs tors. theta energy: -40.867 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 74 Temperature: 1.200000 Total energy: -519.949128 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.949128 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.949128 (E_RNA) where: Base-Base interactions energy: -348.962 where: short stacking energy: -150.570 Base-Backbone interact. energy: -0.593 local terms energy: -170.393890 where: bonds (distance) C4'-P energy: -33.961 bonds (distance) P-C4' energy: -28.781 flat angles C4'-P-C4' energy: -36.429 flat angles P-C4'-P energy: -27.589 tors. eta vs tors. theta energy: -43.635 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 74 Temperature: 1.250000 Total energy: -323.060594 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -323.060594 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -323.060594 (E_RNA) where: Base-Base interactions energy: -183.252 where: short stacking energy: -99.967 Base-Backbone interact. energy: -1.258 local terms energy: -138.550851 where: bonds (distance) C4'-P energy: -32.977 bonds (distance) P-C4' energy: -40.623 flat angles C4'-P-C4' energy: -27.027 flat angles P-C4'-P energy: -18.942 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: 9, replica: 10 ===================================== Write number: 74 Temperature: 1.300000 Total energy: -305.907311 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -305.907311 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -305.907311 (E_RNA) where: Base-Base interactions energy: -171.183 where: short stacking energy: -92.383 Base-Backbone interact. energy: 0.671 local terms energy: -135.394563 where: bonds (distance) C4'-P energy: -22.968 bonds (distance) P-C4' energy: -35.291 flat angles C4'-P-C4' energy: -38.852 flat angles P-C4'-P energy: -26.213 tors. eta vs tors. theta energy: -12.070 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: 74 Temperature: 1.350000 Total energy: -186.830730 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -186.830730 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -186.830730 (E_RNA) where: Base-Base interactions energy: -68.054 where: short stacking energy: -62.875 Base-Backbone interact. energy: -0.348 local terms energy: -118.428644 where: bonds (distance) C4'-P energy: -34.625 bonds (distance) P-C4' energy: -35.759 flat angles C4'-P-C4' energy: -24.343 flat angles P-C4'-P energy: -14.993 tors. eta vs tors. theta energy: -8.709 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 75 Temperature: 0.900000 Total energy: -701.574014 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -701.574014 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -701.574014 (E_RNA) where: Base-Base interactions energy: -477.632 where: short stacking energy: -201.368 Base-Backbone interact. energy: -1.360 local terms energy: -222.581799 where: bonds (distance) C4'-P energy: -41.779 bonds (distance) P-C4' energy: -46.395 flat angles C4'-P-C4' energy: -39.493 flat angles P-C4'-P energy: -30.978 tors. eta vs tors. theta energy: -63.937 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: 7 ===================================== Write number: 75 Temperature: 0.950000 Total energy: -635.675079 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -635.675079 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -635.675079 (E_RNA) where: Base-Base interactions energy: -426.069 where: short stacking energy: -185.697 Base-Backbone interact. energy: -0.997 local terms energy: -208.609496 where: bonds (distance) C4'-P energy: -36.793 bonds (distance) P-C4' energy: -38.679 flat angles C4'-P-C4' energy: -50.367 flat angles P-C4'-P energy: -29.613 tors. eta vs tors. theta energy: -53.157 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: 2 ===================================== Write number: 75 Temperature: 1.000000 Total energy: -600.367027 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.367027 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.367027 (E_RNA) where: Base-Base interactions energy: -393.551 where: short stacking energy: -186.742 Base-Backbone interact. energy: -1.190 local terms energy: -205.626322 where: bonds (distance) C4'-P energy: -35.661 bonds (distance) P-C4' energy: -44.529 flat angles C4'-P-C4' energy: -46.102 flat angles P-C4'-P energy: -30.028 tors. eta vs tors. theta energy: -49.306 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 75 Temperature: 1.050000 Total energy: -600.257660 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.257660 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.257660 (E_RNA) where: Base-Base interactions energy: -424.769 where: short stacking energy: -177.081 Base-Backbone interact. energy: 0.182 local terms energy: -175.670273 where: bonds (distance) C4'-P energy: -33.132 bonds (distance) P-C4' energy: -35.601 flat angles C4'-P-C4' energy: -43.588 flat angles P-C4'-P energy: -22.330 tors. eta vs tors. theta energy: -41.019 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: 6 ===================================== Write number: 75 Temperature: 1.100000 Total energy: -508.263127 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.263127 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.263127 (E_RNA) where: Base-Base interactions energy: -329.412 where: short stacking energy: -138.640 Base-Backbone interact. energy: -0.358 local terms energy: -178.493688 where: bonds (distance) C4'-P energy: -40.690 bonds (distance) P-C4' energy: -36.799 flat angles C4'-P-C4' energy: -39.230 flat angles P-C4'-P energy: -28.124 tors. eta vs tors. theta energy: -33.650 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: 6, replica: 8 ===================================== Write number: 75 Temperature: 1.150000 Total energy: -554.546239 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.546239 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.546239 (E_RNA) where: Base-Base interactions energy: -370.320 where: short stacking energy: -180.378 Base-Backbone interact. energy: -0.487 local terms energy: -183.740086 where: bonds (distance) C4'-P energy: -27.824 bonds (distance) P-C4' energy: -38.044 flat angles C4'-P-C4' energy: -38.433 flat angles P-C4'-P energy: -25.193 tors. eta vs tors. theta energy: -54.247 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 75 Temperature: 1.200000 Total energy: -453.803893 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -453.803893 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -453.803893 (E_RNA) where: Base-Base interactions energy: -286.732 where: short stacking energy: -123.992 Base-Backbone interact. energy: 0.317 local terms energy: -167.388894 where: bonds (distance) C4'-P energy: -29.322 bonds (distance) P-C4' energy: -40.996 flat angles C4'-P-C4' energy: -40.387 flat angles P-C4'-P energy: -24.662 tors. eta vs tors. theta energy: -32.021 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: 8, replica: 10 ===================================== Write number: 75 Temperature: 1.250000 Total energy: -274.746077 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -274.746077 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -274.746077 (E_RNA) where: Base-Base interactions energy: -134.497 where: short stacking energy: -76.826 Base-Backbone interact. energy: -0.835 local terms energy: -139.413998 where: bonds (distance) C4'-P energy: -28.825 bonds (distance) P-C4' energy: -36.612 flat angles C4'-P-C4' energy: -32.070 flat angles P-C4'-P energy: -31.931 tors. eta vs tors. theta energy: -9.976 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 75 Temperature: 1.300000 Total energy: -291.911319 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -291.911319 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -291.911319 (E_RNA) where: Base-Base interactions energy: -179.306 where: short stacking energy: -80.491 Base-Backbone interact. energy: 1.352 local terms energy: -113.956716 where: bonds (distance) C4'-P energy: -27.804 bonds (distance) P-C4' energy: -29.792 flat angles C4'-P-C4' energy: -30.683 flat angles P-C4'-P energy: -9.190 tors. eta vs tors. theta energy: -16.487 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: 10, replica: 5 ===================================== Write number: 75 Temperature: 1.350000 Total energy: -182.652315 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -182.652315 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -182.652315 (E_RNA) where: Base-Base interactions energy: -64.432 where: short stacking energy: -47.635 Base-Backbone interact. energy: 1.593 local terms energy: -119.813103 where: bonds (distance) C4'-P energy: -39.851 bonds (distance) P-C4' energy: -31.333 flat angles C4'-P-C4' energy: -26.834 flat angles P-C4'-P energy: -21.160 tors. eta vs tors. theta energy: -0.635 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 76 Temperature: 0.900000 Total energy: -689.979775 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -689.979775 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -689.979775 (E_RNA) where: Base-Base interactions energy: -473.068 where: short stacking energy: -193.742 Base-Backbone interact. energy: -2.443 local terms energy: -214.469402 where: bonds (distance) C4'-P energy: -41.915 bonds (distance) P-C4' energy: -34.697 flat angles C4'-P-C4' energy: -43.988 flat angles P-C4'-P energy: -34.477 tors. eta vs tors. theta energy: -59.392 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 76 Temperature: 0.950000 Total energy: -645.588454 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -645.588454 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -645.588454 (E_RNA) where: Base-Base interactions energy: -427.632 where: short stacking energy: -193.630 Base-Backbone interact. energy: -0.744 local terms energy: -217.212444 where: bonds (distance) C4'-P energy: -43.862 bonds (distance) P-C4' energy: -43.609 flat angles C4'-P-C4' energy: -42.919 flat angles P-C4'-P energy: -29.580 tors. eta vs tors. theta energy: -57.243 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 76 Temperature: 1.000000 Total energy: -619.305380 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -619.305380 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -619.305380 (E_RNA) where: Base-Base interactions energy: -413.075 where: short stacking energy: -184.168 Base-Backbone interact. energy: -0.066 local terms energy: -206.164690 where: bonds (distance) C4'-P energy: -37.392 bonds (distance) P-C4' energy: -45.115 flat angles C4'-P-C4' energy: -39.896 flat angles P-C4'-P energy: -31.844 tors. eta vs tors. theta energy: -51.918 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 76 Temperature: 1.050000 Total energy: -617.675228 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -617.675228 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -617.675228 (E_RNA) where: Base-Base interactions energy: -440.197 where: short stacking energy: -163.994 Base-Backbone interact. energy: -0.499 local terms energy: -176.979381 where: bonds (distance) C4'-P energy: -34.573 bonds (distance) P-C4' energy: -40.334 flat angles C4'-P-C4' energy: -40.200 flat angles P-C4'-P energy: -20.852 tors. eta vs tors. theta energy: -41.020 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: 8 ===================================== Write number: 76 Temperature: 1.100000 Total energy: -540.742035 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.742035 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.742035 (E_RNA) where: Base-Base interactions energy: -357.247 where: short stacking energy: -162.435 Base-Backbone interact. energy: -0.352 local terms energy: -183.142634 where: bonds (distance) C4'-P energy: -36.401 bonds (distance) P-C4' energy: -33.998 flat angles C4'-P-C4' energy: -43.941 flat angles P-C4'-P energy: -25.131 tors. eta vs tors. theta energy: -43.672 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: 6, replica: 6 ===================================== Write number: 76 Temperature: 1.150000 Total energy: -498.596516 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -498.596516 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.596516 (E_RNA) where: Base-Base interactions energy: -344.710 where: short stacking energy: -147.660 Base-Backbone interact. energy: -0.969 local terms energy: -152.917748 where: bonds (distance) C4'-P energy: -35.641 bonds (distance) P-C4' energy: -36.711 flat angles C4'-P-C4' energy: -26.214 flat angles P-C4'-P energy: -19.641 tors. eta vs tors. theta energy: -34.710 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: 9 ===================================== Write number: 76 Temperature: 1.200000 Total energy: -475.024605 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -475.024605 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -475.024605 (E_RNA) where: Base-Base interactions energy: -312.043 where: short stacking energy: -141.386 Base-Backbone interact. energy: -1.195 local terms energy: -161.786001 where: bonds (distance) C4'-P energy: -29.931 bonds (distance) P-C4' energy: -36.536 flat angles C4'-P-C4' energy: -41.228 flat angles P-C4'-P energy: -21.564 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: 8, replica: 10 ===================================== Write number: 76 Temperature: 1.250000 Total energy: -276.354198 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -276.354198 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -276.354198 (E_RNA) where: Base-Base interactions energy: -138.843 where: short stacking energy: -83.016 Base-Backbone interact. energy: -0.358 local terms energy: -137.153178 where: bonds (distance) C4'-P energy: -33.131 bonds (distance) P-C4' energy: -26.407 flat angles C4'-P-C4' energy: -39.672 flat angles P-C4'-P energy: -22.261 tors. eta vs tors. theta energy: -15.682 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 76 Temperature: 1.300000 Total energy: -184.384508 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -184.384508 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -184.384508 (E_RNA) where: Base-Base interactions energy: -65.514 where: short stacking energy: -57.689 Base-Backbone interact. energy: -1.104 local terms energy: -117.767033 where: bonds (distance) C4'-P energy: -33.719 bonds (distance) P-C4' energy: -39.880 flat angles C4'-P-C4' energy: -26.227 flat angles P-C4'-P energy: -16.154 tors. eta vs tors. theta energy: -1.788 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 76 Temperature: 1.350000 Total energy: -276.376464 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -276.376464 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -276.376464 (E_RNA) where: Base-Base interactions energy: -149.450 where: short stacking energy: -80.586 Base-Backbone interact. energy: -0.652 local terms energy: -126.274073 where: bonds (distance) C4'-P energy: -29.849 bonds (distance) P-C4' energy: -32.446 flat angles C4'-P-C4' energy: -35.096 flat angles P-C4'-P energy: -24.553 tors. eta vs tors. theta energy: -4.331 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 77 Temperature: 0.900000 Total energy: -689.428376 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -689.428376 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -689.428376 (E_RNA) where: Base-Base interactions energy: -474.270 where: short stacking energy: -201.095 Base-Backbone interact. energy: -1.254 local terms energy: -213.903844 where: bonds (distance) C4'-P energy: -41.808 bonds (distance) P-C4' energy: -41.131 flat angles C4'-P-C4' energy: -39.223 flat angles P-C4'-P energy: -31.187 tors. eta vs tors. theta energy: -60.555 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 77 Temperature: 0.950000 Total energy: -644.768496 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -644.768496 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -644.768496 (E_RNA) where: Base-Base interactions energy: -429.374 where: short stacking energy: -199.385 Base-Backbone interact. energy: -0.057 local terms energy: -215.337944 where: bonds (distance) C4'-P energy: -36.895 bonds (distance) P-C4' energy: -39.427 flat angles C4'-P-C4' energy: -45.287 flat angles P-C4'-P energy: -29.246 tors. eta vs tors. theta energy: -64.483 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 77 Temperature: 1.000000 Total energy: -618.120274 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -618.120274 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -618.120274 (E_RNA) where: Base-Base interactions energy: -406.155 where: short stacking energy: -187.759 Base-Backbone interact. energy: -0.503 local terms energy: -211.462234 where: bonds (distance) C4'-P energy: -36.693 bonds (distance) P-C4' energy: -44.875 flat angles C4'-P-C4' energy: -44.460 flat angles P-C4'-P energy: -27.992 tors. eta vs tors. theta energy: -57.443 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 77 Temperature: 1.050000 Total energy: -610.050928 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.050928 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.050928 (E_RNA) where: Base-Base interactions energy: -431.186 where: short stacking energy: -173.923 Base-Backbone interact. energy: -0.098 local terms energy: -178.767068 where: bonds (distance) C4'-P energy: -35.080 bonds (distance) P-C4' energy: -38.903 flat angles C4'-P-C4' energy: -34.630 flat angles P-C4'-P energy: -25.937 tors. eta vs tors. theta energy: -44.216 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: 8 ===================================== Write number: 77 Temperature: 1.100000 Total energy: -545.107956 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.107956 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.107956 (E_RNA) where: Base-Base interactions energy: -355.510 where: short stacking energy: -162.699 Base-Backbone interact. energy: -0.755 local terms energy: -188.843154 where: bonds (distance) C4'-P energy: -36.471 bonds (distance) P-C4' energy: -35.464 flat angles C4'-P-C4' energy: -43.324 flat angles P-C4'-P energy: -24.718 tors. eta vs tors. theta energy: -48.866 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 77 Temperature: 1.150000 Total energy: -523.088267 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.088267 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.088267 (E_RNA) where: Base-Base interactions energy: -335.686 where: short stacking energy: -160.278 Base-Backbone interact. energy: 3.714 local terms energy: -191.116184 where: bonds (distance) C4'-P energy: -38.673 bonds (distance) P-C4' energy: -42.734 flat angles C4'-P-C4' energy: -37.879 flat angles P-C4'-P energy: -29.059 tors. eta vs tors. theta energy: -42.771 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: 7, replica: 6 ===================================== Write number: 77 Temperature: 1.200000 Total energy: -474.682916 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -474.682916 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -474.682916 (E_RNA) where: Base-Base interactions energy: -312.252 where: short stacking energy: -147.755 Base-Backbone interact. energy: 0.234 local terms energy: -162.664907 where: bonds (distance) C4'-P energy: -35.610 bonds (distance) P-C4' energy: -23.818 flat angles C4'-P-C4' energy: -41.462 flat angles P-C4'-P energy: -24.364 tors. eta vs tors. theta energy: -37.412 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 77 Temperature: 1.250000 Total energy: -217.032837 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -217.032837 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -217.032837 (E_RNA) where: Base-Base interactions energy: -73.131 where: short stacking energy: -66.529 Base-Backbone interact. energy: -0.535 local terms energy: -143.366702 where: bonds (distance) C4'-P energy: -41.283 bonds (distance) P-C4' energy: -38.564 flat angles C4'-P-C4' energy: -35.864 flat angles P-C4'-P energy: -24.084 tors. eta vs tors. theta energy: -3.571 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: 9, replica: 10 ===================================== Write number: 77 Temperature: 1.300000 Total energy: -251.802858 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -251.802858 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -251.802858 (E_RNA) where: Base-Base interactions energy: -123.044 where: short stacking energy: -73.235 Base-Backbone interact. energy: 0.754 local terms energy: -129.513602 where: bonds (distance) C4'-P energy: -34.725 bonds (distance) P-C4' energy: -37.585 flat angles C4'-P-C4' energy: -39.588 flat angles P-C4'-P energy: -17.788 tors. eta vs tors. theta energy: 0.172 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 77 Temperature: 1.350000 Total energy: -302.262883 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -302.262883 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -302.262883 (E_RNA) where: Base-Base interactions energy: -159.456 where: short stacking energy: -87.691 Base-Backbone interact. energy: -0.603 local terms energy: -142.203185 where: bonds (distance) C4'-P energy: -35.790 bonds (distance) P-C4' energy: -34.688 flat angles C4'-P-C4' energy: -30.075 flat angles P-C4'-P energy: -21.955 tors. eta vs tors. theta energy: -19.696 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 78 Temperature: 0.900000 Total energy: -668.086669 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -668.086669 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -668.086669 (E_RNA) where: Base-Base interactions energy: -452.212 where: short stacking energy: -205.529 Base-Backbone interact. energy: -0.100 local terms energy: -215.774616 where: bonds (distance) C4'-P energy: -47.341 bonds (distance) P-C4' energy: -40.785 flat angles C4'-P-C4' energy: -37.574 flat angles P-C4'-P energy: -32.844 tors. eta vs tors. theta energy: -57.231 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: 2, replica: 3 ===================================== Write number: 78 Temperature: 0.950000 Total energy: -657.492708 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -657.492708 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -657.492708 (E_RNA) where: Base-Base interactions energy: -452.260 where: short stacking energy: -174.852 Base-Backbone interact. energy: -2.241 local terms energy: -202.990951 where: bonds (distance) C4'-P energy: -34.260 bonds (distance) P-C4' energy: -40.775 flat angles C4'-P-C4' energy: -47.581 flat angles P-C4'-P energy: -29.815 tors. eta vs tors. theta energy: -50.559 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 78 Temperature: 1.000000 Total energy: -638.440584 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -638.440584 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -638.440584 (E_RNA) where: Base-Base interactions energy: -444.298 where: short stacking energy: -183.332 Base-Backbone interact. energy: 4.067 local terms energy: -198.210157 where: bonds (distance) C4'-P energy: -42.794 bonds (distance) P-C4' energy: -41.183 flat angles C4'-P-C4' energy: -37.556 flat angles P-C4'-P energy: -26.683 tors. eta vs tors. theta energy: -49.993 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: 4, replica: 2 ===================================== Write number: 78 Temperature: 1.050000 Total energy: -574.369516 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.369516 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.369516 (E_RNA) where: Base-Base interactions energy: -382.821 where: short stacking energy: -181.511 Base-Backbone interact. energy: -0.111 local terms energy: -191.437220 where: bonds (distance) C4'-P energy: -39.133 bonds (distance) P-C4' energy: -39.755 flat angles C4'-P-C4' energy: -32.668 flat angles P-C4'-P energy: -23.616 tors. eta vs tors. theta energy: -56.265 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 78 Temperature: 1.100000 Total energy: -523.073743 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.073743 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.073743 (E_RNA) where: Base-Base interactions energy: -350.690 where: short stacking energy: -144.018 Base-Backbone interact. energy: -0.509 local terms energy: -171.874606 where: bonds (distance) C4'-P energy: -36.903 bonds (distance) P-C4' energy: -37.343 flat angles C4'-P-C4' energy: -40.957 flat angles P-C4'-P energy: -16.726 tors. eta vs tors. theta energy: -39.946 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: 8 ===================================== Write number: 78 Temperature: 1.150000 Total energy: -514.221677 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.221677 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.221677 (E_RNA) where: Base-Base interactions energy: -336.630 where: short stacking energy: -175.945 Base-Backbone interact. energy: -0.376 local terms energy: -177.215788 where: bonds (distance) C4'-P energy: -32.017 bonds (distance) P-C4' energy: -33.341 flat angles C4'-P-C4' energy: -35.085 flat angles P-C4'-P energy: -23.130 tors. eta vs tors. theta energy: -53.642 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 78 Temperature: 1.200000 Total energy: -458.834155 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -458.834155 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -458.834155 (E_RNA) where: Base-Base interactions energy: -302.074 where: short stacking energy: -127.873 Base-Backbone interact. energy: 5.667 local terms energy: -162.426819 where: bonds (distance) C4'-P energy: -40.991 bonds (distance) P-C4' energy: -40.081 flat angles C4'-P-C4' energy: -30.098 flat angles P-C4'-P energy: -22.752 tors. eta vs tors. theta energy: -28.504 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 78 Temperature: 1.250000 Total energy: -182.336847 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -182.336847 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -182.336847 (E_RNA) where: Base-Base interactions energy: -58.198 where: short stacking energy: -56.820 Base-Backbone interact. energy: -0.060 local terms energy: -124.079115 where: bonds (distance) C4'-P energy: -27.634 bonds (distance) P-C4' energy: -35.450 flat angles C4'-P-C4' energy: -38.256 flat angles P-C4'-P energy: -24.131 tors. eta vs tors. theta energy: 1.392 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: 4 ===================================== Write number: 78 Temperature: 1.300000 Total energy: -274.953908 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -274.953908 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -274.953908 (E_RNA) where: Base-Base interactions energy: -140.668 where: short stacking energy: -85.163 Base-Backbone interact. energy: -1.294 local terms energy: -132.992071 where: bonds (distance) C4'-P energy: -29.123 bonds (distance) P-C4' energy: -35.229 flat angles C4'-P-C4' energy: -33.057 flat angles P-C4'-P energy: -22.018 tors. eta vs tors. theta energy: -13.564 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 78 Temperature: 1.350000 Total energy: -218.960880 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -218.960880 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -218.960880 (E_RNA) where: Base-Base interactions energy: -94.332 where: short stacking energy: -55.363 Base-Backbone interact. energy: 2.745 local terms energy: -127.373795 where: bonds (distance) C4'-P energy: -39.458 bonds (distance) P-C4' energy: -40.835 flat angles C4'-P-C4' energy: -28.952 flat angles P-C4'-P energy: -18.333 tors. eta vs tors. theta energy: 0.203 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 79 Temperature: 0.900000 Total energy: -678.102590 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -678.102590 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -678.102590 (E_RNA) where: Base-Base interactions energy: -458.410 where: short stacking energy: -202.546 Base-Backbone interact. energy: -0.481 local terms energy: -219.211030 where: bonds (distance) C4'-P energy: -46.171 bonds (distance) P-C4' energy: -37.309 flat angles C4'-P-C4' energy: -48.280 flat angles P-C4'-P energy: -23.087 tors. eta vs tors. theta energy: -64.365 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 79 Temperature: 0.950000 Total energy: -653.548728 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -653.548728 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -653.548728 (E_RNA) where: Base-Base interactions energy: -440.583 where: short stacking energy: -190.744 Base-Backbone interact. energy: -0.291 local terms energy: -212.673865 where: bonds (distance) C4'-P energy: -44.284 bonds (distance) P-C4' energy: -41.114 flat angles C4'-P-C4' energy: -43.196 flat angles P-C4'-P energy: -28.054 tors. eta vs tors. theta energy: -56.026 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 79 Temperature: 1.000000 Total energy: -658.433454 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -658.433454 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -658.433454 (E_RNA) where: Base-Base interactions energy: -448.600 where: short stacking energy: -176.757 Base-Backbone interact. energy: -2.338 local terms energy: -207.496136 where: bonds (distance) C4'-P energy: -35.541 bonds (distance) P-C4' energy: -38.159 flat angles C4'-P-C4' energy: -39.039 flat angles P-C4'-P energy: -39.849 tors. eta vs tors. theta energy: -54.909 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: 2 ===================================== Write number: 79 Temperature: 1.050000 Total energy: -557.879974 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.879974 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.879974 (E_RNA) where: Base-Base interactions energy: -353.259 where: short stacking energy: -170.458 Base-Backbone interact. energy: -0.599 local terms energy: -204.022793 where: bonds (distance) C4'-P energy: -42.143 bonds (distance) P-C4' energy: -39.075 flat angles C4'-P-C4' energy: -44.613 flat angles P-C4'-P energy: -26.609 tors. eta vs tors. theta energy: -51.583 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 79 Temperature: 1.100000 Total energy: -511.494434 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.494434 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.494434 (E_RNA) where: Base-Base interactions energy: -330.644 where: short stacking energy: -137.440 Base-Backbone interact. energy: 0.893 local terms energy: -181.742668 where: bonds (distance) C4'-P energy: -35.267 bonds (distance) P-C4' energy: -38.151 flat angles C4'-P-C4' energy: -42.855 flat angles P-C4'-P energy: -28.702 tors. eta vs tors. theta energy: -36.768 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: 8 ===================================== Write number: 79 Temperature: 1.150000 Total energy: -533.886664 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.886664 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.886664 (E_RNA) where: Base-Base interactions energy: -350.022 where: short stacking energy: -172.491 Base-Backbone interact. energy: 2.323 local terms energy: -186.187525 where: bonds (distance) C4'-P energy: -32.162 bonds (distance) P-C4' energy: -35.472 flat angles C4'-P-C4' energy: -43.044 flat angles P-C4'-P energy: -24.207 tors. eta vs tors. theta energy: -51.303 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: 6 ===================================== Write number: 79 Temperature: 1.200000 Total energy: -440.072754 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -440.072754 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -440.072754 (E_RNA) where: Base-Base interactions energy: -272.664 where: short stacking energy: -136.903 Base-Backbone interact. energy: -0.166 local terms energy: -167.243214 where: bonds (distance) C4'-P energy: -33.499 bonds (distance) P-C4' energy: -35.485 flat angles C4'-P-C4' energy: -42.014 flat angles P-C4'-P energy: -19.943 tors. eta vs tors. theta energy: -36.302 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: 8, replica: 4 ===================================== Write number: 79 Temperature: 1.250000 Total energy: -281.566185 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -281.566185 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -281.566185 (E_RNA) where: Base-Base interactions energy: -140.996 where: short stacking energy: -94.091 Base-Backbone interact. energy: -3.013 local terms energy: -137.557284 where: bonds (distance) C4'-P energy: -31.655 bonds (distance) P-C4' energy: -27.512 flat angles C4'-P-C4' energy: -35.146 flat angles P-C4'-P energy: -27.251 tors. eta vs tors. theta energy: -15.993 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: 5 ===================================== Write number: 79 Temperature: 1.300000 Total energy: -219.355028 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -219.355028 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -219.355028 (E_RNA) where: Base-Base interactions energy: -101.968 where: short stacking energy: -73.061 Base-Backbone interact. energy: 1.692 local terms energy: -119.079495 where: bonds (distance) C4'-P energy: -38.344 bonds (distance) P-C4' energy: -28.641 flat angles C4'-P-C4' energy: -28.781 flat angles P-C4'-P energy: -19.282 tors. eta vs tors. theta energy: -4.032 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: 10, replica: 10 ===================================== Write number: 79 Temperature: 1.350000 Total energy: -194.506630 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -194.506630 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -194.506630 (E_RNA) where: Base-Base interactions energy: -85.117 where: short stacking energy: -63.488 Base-Backbone interact. energy: -0.803 local terms energy: -108.586800 where: bonds (distance) C4'-P energy: -34.849 bonds (distance) P-C4' energy: -29.030 flat angles C4'-P-C4' energy: -33.827 flat angles P-C4'-P energy: -17.778 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: 7 ===================================== Write number: 80 Temperature: 0.900000 Total energy: -681.996998 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -681.996998 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -681.996998 (E_RNA) where: Base-Base interactions energy: -459.112 where: short stacking energy: -213.631 Base-Backbone interact. energy: -0.157 local terms energy: -222.728353 where: bonds (distance) C4'-P energy: -40.861 bonds (distance) P-C4' energy: -37.556 flat angles C4'-P-C4' energy: -48.141 flat angles P-C4'-P energy: -35.796 tors. eta vs tors. theta energy: -60.374 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: 80 Temperature: 0.950000 Total energy: -646.765995 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -646.765995 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -646.765995 (E_RNA) where: Base-Base interactions energy: -444.079 where: short stacking energy: -191.693 Base-Backbone interact. energy: -0.345 local terms energy: -202.341275 where: bonds (distance) C4'-P energy: -34.372 bonds (distance) P-C4' energy: -33.071 flat angles C4'-P-C4' energy: -40.305 flat angles P-C4'-P energy: -35.741 tors. eta vs tors. theta energy: -58.852 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 80 Temperature: 1.000000 Total energy: -640.826033 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -640.826033 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -640.826033 (E_RNA) where: Base-Base interactions energy: -445.419 where: short stacking energy: -178.141 Base-Backbone interact. energy: 3.625 local terms energy: -199.032065 where: bonds (distance) C4'-P energy: -37.743 bonds (distance) P-C4' energy: -43.137 flat angles C4'-P-C4' energy: -41.148 flat angles P-C4'-P energy: -26.777 tors. eta vs tors. theta energy: -50.226 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 80 Temperature: 1.050000 Total energy: -561.563186 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.563186 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.563186 (E_RNA) where: Base-Base interactions energy: -376.486 where: short stacking energy: -167.039 Base-Backbone interact. energy: -0.495 local terms energy: -184.582467 where: bonds (distance) C4'-P energy: -36.516 bonds (distance) P-C4' energy: -36.688 flat angles C4'-P-C4' energy: -39.002 flat angles P-C4'-P energy: -24.333 tors. eta vs tors. theta energy: -48.043 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 80 Temperature: 1.100000 Total energy: -551.241931 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.241931 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.241931 (E_RNA) where: Base-Base interactions energy: -353.988 where: short stacking energy: -183.383 Base-Backbone interact. energy: -0.251 local terms energy: -197.002895 where: bonds (distance) C4'-P energy: -39.346 bonds (distance) P-C4' energy: -42.989 flat angles C4'-P-C4' energy: -41.706 flat angles P-C4'-P energy: -23.905 tors. eta vs tors. theta energy: -49.057 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 80 Temperature: 1.150000 Total energy: -493.583165 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -493.583165 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.583165 (E_RNA) where: Base-Base interactions energy: -325.799 where: short stacking energy: -147.870 Base-Backbone interact. energy: -0.738 local terms energy: -167.045987 where: bonds (distance) C4'-P energy: -38.817 bonds (distance) P-C4' energy: -39.192 flat angles C4'-P-C4' energy: -34.401 flat angles P-C4'-P energy: -24.894 tors. eta vs tors. theta energy: -29.743 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 80 Temperature: 1.200000 Total energy: -415.342928 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -415.342928 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -415.342928 (E_RNA) where: Base-Base interactions energy: -256.778 where: short stacking energy: -120.194 Base-Backbone interact. energy: -1.328 local terms energy: -157.237050 where: bonds (distance) C4'-P energy: -34.826 bonds (distance) P-C4' energy: -32.231 flat angles C4'-P-C4' energy: -39.860 flat angles P-C4'-P energy: -27.831 tors. eta vs tors. theta energy: -22.489 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 80 Temperature: 1.250000 Total energy: -286.788781 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -286.788781 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -286.788781 (E_RNA) where: Base-Base interactions energy: -148.589 where: short stacking energy: -85.412 Base-Backbone interact. energy: -0.968 local terms energy: -137.231066 where: bonds (distance) C4'-P energy: -29.369 bonds (distance) P-C4' energy: -39.736 flat angles C4'-P-C4' energy: -30.800 flat angles P-C4'-P energy: -18.284 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: 9, replica: 10 ===================================== Write number: 80 Temperature: 1.300000 Total energy: -207.880195 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -207.880195 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -207.880195 (E_RNA) where: Base-Base interactions energy: -88.282 where: short stacking energy: -73.866 Base-Backbone interact. energy: -0.796 local terms energy: -118.802141 where: bonds (distance) C4'-P energy: -34.774 bonds (distance) P-C4' energy: -39.575 flat angles C4'-P-C4' energy: -28.115 flat angles P-C4'-P energy: -11.731 tors. eta vs tors. theta energy: -4.608 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 80 Temperature: 1.350000 Total energy: -181.864076 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -181.864076 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -181.864076 (E_RNA) where: Base-Base interactions energy: -55.047 where: short stacking energy: -53.190 Base-Backbone interact. energy: 1.566 local terms energy: -128.382993 where: bonds (distance) C4'-P energy: -29.769 bonds (distance) P-C4' energy: -38.222 flat angles C4'-P-C4' energy: -32.388 flat angles P-C4'-P energy: -14.666 tors. eta vs tors. theta energy: -13.338 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 81 Temperature: 0.900000 Total energy: -674.452895 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -674.452895 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -674.452895 (E_RNA) where: Base-Base interactions energy: -451.780 where: short stacking energy: -201.998 Base-Backbone interact. energy: -0.138 local terms energy: -222.534841 where: bonds (distance) C4'-P energy: -42.345 bonds (distance) P-C4' energy: -43.291 flat angles C4'-P-C4' energy: -45.795 flat angles P-C4'-P energy: -25.781 tors. eta vs tors. theta energy: -65.322 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 81 Temperature: 0.950000 Total energy: -678.169568 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -678.169568 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -678.169568 (E_RNA) where: Base-Base interactions energy: -466.254 where: short stacking energy: -194.324 Base-Backbone interact. energy: -1.171 local terms energy: -210.744800 where: bonds (distance) C4'-P energy: -38.610 bonds (distance) P-C4' energy: -40.154 flat angles C4'-P-C4' energy: -45.165 flat angles P-C4'-P energy: -32.955 tors. eta vs tors. theta energy: -53.861 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 81 Temperature: 1.000000 Total energy: -628.342668 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -628.342668 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -628.342668 (E_RNA) where: Base-Base interactions energy: -443.800 where: short stacking energy: -179.319 Base-Backbone interact. energy: 0.257 local terms energy: -184.799253 where: bonds (distance) C4'-P energy: -27.723 bonds (distance) P-C4' energy: -37.784 flat angles C4'-P-C4' energy: -41.510 flat angles P-C4'-P energy: -33.868 tors. eta vs tors. theta energy: -43.914 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: 2 ===================================== Write number: 81 Temperature: 1.050000 Total energy: -561.738511 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.738511 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.738511 (E_RNA) where: Base-Base interactions energy: -371.608 where: short stacking energy: -183.790 Base-Backbone interact. energy: -0.640 local terms energy: -189.491108 where: bonds (distance) C4'-P energy: -35.512 bonds (distance) P-C4' energy: -41.211 flat angles C4'-P-C4' energy: -42.292 flat angles P-C4'-P energy: -18.385 tors. eta vs tors. theta energy: -52.091 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: 8 ===================================== Write number: 81 Temperature: 1.100000 Total energy: -535.756752 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.756752 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.756752 (E_RNA) where: Base-Base interactions energy: -350.374 where: short stacking energy: -167.247 Base-Backbone interact. energy: -0.310 local terms energy: -185.072852 where: bonds (distance) C4'-P energy: -31.860 bonds (distance) P-C4' energy: -38.355 flat angles C4'-P-C4' energy: -46.671 flat angles P-C4'-P energy: -23.908 tors. eta vs tors. theta energy: -44.279 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: 9 ===================================== Write number: 81 Temperature: 1.150000 Total energy: -516.432992 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.432992 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.432992 (E_RNA) where: Base-Base interactions energy: -329.320 where: short stacking energy: -152.710 Base-Backbone interact. energy: -0.042 local terms energy: -187.071521 where: bonds (distance) C4'-P energy: -37.476 bonds (distance) P-C4' energy: -36.574 flat angles C4'-P-C4' energy: -40.878 flat angles P-C4'-P energy: -29.857 tors. eta vs tors. theta energy: -42.286 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 81 Temperature: 1.200000 Total energy: -412.837835 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -412.837835 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -412.837835 (E_RNA) where: Base-Base interactions energy: -238.509 where: short stacking energy: -123.993 Base-Backbone interact. energy: -0.469 local terms energy: -173.860199 where: bonds (distance) C4'-P energy: -35.825 bonds (distance) P-C4' energy: -39.037 flat angles C4'-P-C4' energy: -45.183 flat angles P-C4'-P energy: -27.262 tors. eta vs tors. theta energy: -26.553 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: 4 ===================================== Write number: 81 Temperature: 1.250000 Total energy: -287.600331 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -287.600331 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -287.600331 (E_RNA) where: Base-Base interactions energy: -150.568 where: short stacking energy: -84.955 Base-Backbone interact. energy: 0.044 local terms energy: -137.076479 where: bonds (distance) C4'-P energy: -29.090 bonds (distance) P-C4' energy: -43.660 flat angles C4'-P-C4' energy: -24.350 flat angles P-C4'-P energy: -29.446 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: 10 ===================================== Write number: 81 Temperature: 1.300000 Total energy: -197.568886 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -197.568886 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -197.568886 (E_RNA) where: Base-Base interactions energy: -69.517 where: short stacking energy: -56.234 Base-Backbone interact. energy: 1.294 local terms energy: -129.345404 where: bonds (distance) C4'-P energy: -37.367 bonds (distance) P-C4' energy: -40.149 flat angles C4'-P-C4' energy: -30.482 flat angles P-C4'-P energy: -16.276 tors. eta vs tors. theta energy: -5.072 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: 10, replica: 5 ===================================== Write number: 81 Temperature: 1.350000 Total energy: -177.377147 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -177.377147 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -177.377147 (E_RNA) where: Base-Base interactions energy: -71.892 where: short stacking energy: -67.995 Base-Backbone interact. energy: -0.762 local terms energy: -104.722933 where: bonds (distance) C4'-P energy: -21.479 bonds (distance) P-C4' energy: -38.828 flat angles C4'-P-C4' energy: -20.996 flat angles P-C4'-P energy: -20.232 tors. eta vs tors. theta energy: -3.188 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 82 Temperature: 0.900000 Total energy: -670.725272 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -670.725272 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -670.725272 (E_RNA) where: Base-Base interactions energy: -458.896 where: short stacking energy: -196.368 Base-Backbone interact. energy: -0.587 local terms energy: -211.241851 where: bonds (distance) C4'-P energy: -39.220 bonds (distance) P-C4' energy: -40.860 flat angles C4'-P-C4' energy: -48.172 flat angles P-C4'-P energy: -23.674 tors. eta vs tors. theta energy: -59.316 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: 2, replica: 7 ===================================== Write number: 82 Temperature: 0.950000 Total energy: -660.082067 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -660.082067 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -660.082067 (E_RNA) where: Base-Base interactions energy: -441.095 where: short stacking energy: -202.064 Base-Backbone interact. energy: -0.611 local terms energy: -218.375422 where: bonds (distance) C4'-P energy: -39.455 bonds (distance) P-C4' energy: -44.024 flat angles C4'-P-C4' energy: -44.374 flat angles P-C4'-P energy: -33.211 tors. eta vs tors. theta energy: -57.312 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: 1 ===================================== Write number: 82 Temperature: 1.000000 Total energy: -631.039899 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -631.039899 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -631.039899 (E_RNA) where: Base-Base interactions energy: -436.773 where: short stacking energy: -176.452 Base-Backbone interact. energy: -2.399 local terms energy: -191.867711 where: bonds (distance) C4'-P energy: -34.456 bonds (distance) P-C4' energy: -38.521 flat angles C4'-P-C4' energy: -44.109 flat angles P-C4'-P energy: -27.908 tors. eta vs tors. theta energy: -46.874 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 82 Temperature: 1.050000 Total energy: -545.277532 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.277532 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.277532 (E_RNA) where: Base-Base interactions energy: -355.750 where: short stacking energy: -157.182 Base-Backbone interact. energy: 0.081 local terms energy: -189.608066 where: bonds (distance) C4'-P energy: -36.531 bonds (distance) P-C4' energy: -34.227 flat angles C4'-P-C4' energy: -39.322 flat angles P-C4'-P energy: -29.967 tors. eta vs tors. theta energy: -49.561 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: 9 ===================================== Write number: 82 Temperature: 1.100000 Total energy: -518.875445 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.875445 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.875445 (E_RNA) where: Base-Base interactions energy: -329.740 where: short stacking energy: -145.140 Base-Backbone interact. energy: -0.239 local terms energy: -188.896750 where: bonds (distance) C4'-P energy: -44.514 bonds (distance) P-C4' energy: -38.755 flat angles C4'-P-C4' energy: -43.635 flat angles P-C4'-P energy: -21.232 tors. eta vs tors. theta energy: -40.760 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 82 Temperature: 1.150000 Total energy: -523.538203 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.538203 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.538203 (E_RNA) where: Base-Base interactions energy: -333.581 where: short stacking energy: -146.833 Base-Backbone interact. energy: 2.045 local terms energy: -192.002186 where: bonds (distance) C4'-P energy: -37.809 bonds (distance) P-C4' energy: -41.793 flat angles C4'-P-C4' energy: -39.299 flat angles P-C4'-P energy: -29.867 tors. eta vs tors. theta energy: -43.234 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: 7, replica: 6 ===================================== Write number: 82 Temperature: 1.200000 Total energy: -399.402086 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -399.402086 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -399.402086 (E_RNA) where: Base-Base interactions energy: -247.380 where: short stacking energy: -132.049 Base-Backbone interact. energy: 0.918 local terms energy: -152.939438 where: bonds (distance) C4'-P energy: -30.924 bonds (distance) P-C4' energy: -27.540 flat angles C4'-P-C4' energy: -39.049 flat angles P-C4'-P energy: -28.578 tors. eta vs tors. theta energy: -26.848 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 82 Temperature: 1.250000 Total energy: -269.301083 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -269.301083 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -269.301083 (E_RNA) where: Base-Base interactions energy: -152.481 where: short stacking energy: -78.699 Base-Backbone interact. energy: -0.639 local terms energy: -116.180885 where: bonds (distance) C4'-P energy: -34.662 bonds (distance) P-C4' energy: -36.533 flat angles C4'-P-C4' energy: -31.428 flat angles P-C4'-P energy: -11.181 tors. eta vs tors. theta energy: -2.377 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: 10 ===================================== Write number: 82 Temperature: 1.300000 Total energy: -194.822427 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -194.822427 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -194.822427 (E_RNA) where: Base-Base interactions energy: -74.946 where: short stacking energy: -64.170 Base-Backbone interact. energy: -0.646 local terms energy: -119.230531 where: bonds (distance) C4'-P energy: -27.380 bonds (distance) P-C4' energy: -34.897 flat angles C4'-P-C4' energy: -33.091 flat angles P-C4'-P energy: -20.535 tors. eta vs tors. theta energy: -3.327 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 82 Temperature: 1.350000 Total energy: -167.282383 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -167.282383 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -167.282383 (E_RNA) where: Base-Base interactions energy: -70.162 where: short stacking energy: -46.390 Base-Backbone interact. energy: -0.388 local terms energy: -96.731626 where: bonds (distance) C4'-P energy: -33.514 bonds (distance) P-C4' energy: -34.848 flat angles C4'-P-C4' energy: -30.876 flat angles P-C4'-P energy: -9.832 tors. eta vs tors. theta energy: 12.337 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: 3 ===================================== Write number: 83 Temperature: 0.900000 Total energy: -674.197214 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -674.197214 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -674.197214 (E_RNA) where: Base-Base interactions energy: -458.230 where: short stacking energy: -197.795 Base-Backbone interact. energy: -1.146 local terms energy: -214.820933 where: bonds (distance) C4'-P energy: -42.628 bonds (distance) P-C4' energy: -40.723 flat angles C4'-P-C4' energy: -44.886 flat angles P-C4'-P energy: -33.789 tors. eta vs tors. theta energy: -52.796 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 83 Temperature: 0.950000 Total energy: -643.635872 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -643.635872 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -643.635872 (E_RNA) where: Base-Base interactions energy: -441.067 where: short stacking energy: -183.279 Base-Backbone interact. energy: -1.066 local terms energy: -201.502931 where: bonds (distance) C4'-P energy: -35.430 bonds (distance) P-C4' energy: -42.801 flat angles C4'-P-C4' energy: -47.453 flat angles P-C4'-P energy: -25.229 tors. eta vs tors. theta energy: -50.590 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: 7 ===================================== Write number: 83 Temperature: 1.000000 Total energy: -653.281664 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -653.281664 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -653.281664 (E_RNA) where: Base-Base interactions energy: -438.441 where: short stacking energy: -199.465 Base-Backbone interact. energy: -0.577 local terms energy: -214.263408 where: bonds (distance) C4'-P energy: -44.958 bonds (distance) P-C4' energy: -33.710 flat angles C4'-P-C4' energy: -44.493 flat angles P-C4'-P energy: -25.976 tors. eta vs tors. theta energy: -65.126 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 83 Temperature: 1.050000 Total energy: -544.259349 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.259349 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.259349 (E_RNA) where: Base-Base interactions energy: -354.774 where: short stacking energy: -151.025 Base-Backbone interact. energy: -0.238 local terms energy: -189.246647 where: bonds (distance) C4'-P energy: -38.621 bonds (distance) P-C4' energy: -35.569 flat angles C4'-P-C4' energy: -46.927 flat angles P-C4'-P energy: -23.001 tors. eta vs tors. theta energy: -45.127 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 83 Temperature: 1.100000 Total energy: -516.099464 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.099464 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.099464 (E_RNA) where: Base-Base interactions energy: -355.064 where: short stacking energy: -153.802 Base-Backbone interact. energy: -0.347 local terms energy: -160.688509 where: bonds (distance) C4'-P energy: -33.209 bonds (distance) P-C4' energy: -26.602 flat angles C4'-P-C4' energy: -34.043 flat angles P-C4'-P energy: -23.667 tors. eta vs tors. theta energy: -43.167 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 83 Temperature: 1.150000 Total energy: -503.123734 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -503.123734 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.123734 (E_RNA) where: Base-Base interactions energy: -343.799 where: short stacking energy: -154.493 Base-Backbone interact. energy: 0.150 local terms energy: -159.475107 where: bonds (distance) C4'-P energy: -34.978 bonds (distance) P-C4' energy: -31.065 flat angles C4'-P-C4' energy: -34.535 flat angles P-C4'-P energy: -19.705 tors. eta vs tors. theta energy: -39.193 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 83 Temperature: 1.200000 Total energy: -394.446986 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -394.446986 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -394.446986 (E_RNA) where: Base-Base interactions energy: -250.944 where: short stacking energy: -125.882 Base-Backbone interact. energy: 1.195 local terms energy: -144.697768 where: bonds (distance) C4'-P energy: -30.880 bonds (distance) P-C4' energy: -31.176 flat angles C4'-P-C4' energy: -28.957 flat angles P-C4'-P energy: -30.060 tors. eta vs tors. theta energy: -23.624 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 83 Temperature: 1.250000 Total energy: -282.039735 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -282.039735 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -282.039735 (E_RNA) where: Base-Base interactions energy: -170.593 where: short stacking energy: -83.934 Base-Backbone interact. energy: 0.984 local terms energy: -112.431093 where: bonds (distance) C4'-P energy: -18.313 bonds (distance) P-C4' energy: -35.210 flat angles C4'-P-C4' energy: -31.914 flat angles P-C4'-P energy: -27.913 tors. eta vs tors. theta energy: 0.920 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 83 Temperature: 1.300000 Total energy: -201.890755 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -201.890755 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -201.890755 (E_RNA) where: Base-Base interactions energy: -88.533 where: short stacking energy: -71.878 Base-Backbone interact. energy: -0.683 local terms energy: -112.674784 where: bonds (distance) C4'-P energy: -37.955 bonds (distance) P-C4' energy: -30.398 flat angles C4'-P-C4' energy: -25.752 flat angles P-C4'-P energy: -14.038 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: 83 Temperature: 1.350000 Total energy: -176.065331 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -176.065331 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -176.065331 (E_RNA) where: Base-Base interactions energy: -52.461 where: short stacking energy: -36.875 Base-Backbone interact. energy: 0.845 local terms energy: -124.449371 where: bonds (distance) C4'-P energy: -31.027 bonds (distance) P-C4' energy: -37.865 flat angles C4'-P-C4' energy: -36.571 flat angles P-C4'-P energy: -26.877 tors. eta vs tors. theta energy: 7.891 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 84 Temperature: 0.900000 Total energy: -675.163084 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -675.163084 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -675.163084 (E_RNA) where: Base-Base interactions energy: -449.977 where: short stacking energy: -212.518 Base-Backbone interact. energy: -0.305 local terms energy: -224.881203 where: bonds (distance) C4'-P energy: -43.060 bonds (distance) P-C4' energy: -45.771 flat angles C4'-P-C4' energy: -45.909 flat angles P-C4'-P energy: -29.385 tors. eta vs tors. theta energy: -60.756 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 84 Temperature: 0.950000 Total energy: -658.704671 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -658.704671 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -658.704671 (E_RNA) where: Base-Base interactions energy: -455.334 where: short stacking energy: -182.152 Base-Backbone interact. energy: -2.367 local terms energy: -201.003541 where: bonds (distance) C4'-P energy: -38.085 bonds (distance) P-C4' energy: -43.003 flat angles C4'-P-C4' energy: -38.217 flat angles P-C4'-P energy: -28.313 tors. eta vs tors. theta energy: -53.385 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 84 Temperature: 1.000000 Total energy: -651.868831 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -651.868831 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -651.868831 (E_RNA) where: Base-Base interactions energy: -440.238 where: short stacking energy: -193.961 Base-Backbone interact. energy: -0.376 local terms energy: -211.254153 where: bonds (distance) C4'-P energy: -37.588 bonds (distance) P-C4' energy: -40.655 flat angles C4'-P-C4' energy: -40.768 flat angles P-C4'-P energy: -31.416 tors. eta vs tors. theta energy: -60.826 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: 9 ===================================== Write number: 84 Temperature: 1.050000 Total energy: -544.900546 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.900546 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.900546 (E_RNA) where: Base-Base interactions energy: -354.018 where: short stacking energy: -163.799 Base-Backbone interact. energy: -0.943 local terms energy: -189.939862 where: bonds (distance) C4'-P energy: -32.218 bonds (distance) P-C4' energy: -40.735 flat angles C4'-P-C4' energy: -43.768 flat angles P-C4'-P energy: -26.748 tors. eta vs tors. theta energy: -46.470 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 84 Temperature: 1.100000 Total energy: -547.174791 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.174791 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.174791 (E_RNA) where: Base-Base interactions energy: -353.887 where: short stacking energy: -175.320 Base-Backbone interact. energy: -0.644 local terms energy: -192.643573 where: bonds (distance) C4'-P energy: -37.150 bonds (distance) P-C4' energy: -28.822 flat angles C4'-P-C4' energy: -45.221 flat angles P-C4'-P energy: -30.393 tors. eta vs tors. theta energy: -51.058 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: 6, replica: 2 ===================================== Write number: 84 Temperature: 1.150000 Total energy: -502.162364 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -502.162364 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.162364 (E_RNA) where: Base-Base interactions energy: -329.501 where: short stacking energy: -138.664 Base-Backbone interact. energy: -0.463 local terms energy: -172.197702 where: bonds (distance) C4'-P energy: -30.311 bonds (distance) P-C4' energy: -39.491 flat angles C4'-P-C4' energy: -39.466 flat angles P-C4'-P energy: -25.131 tors. eta vs tors. theta energy: -37.799 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 84 Temperature: 1.200000 Total energy: -397.549444 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -397.549444 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -397.549444 (E_RNA) where: Base-Base interactions energy: -263.578 where: short stacking energy: -124.575 Base-Backbone interact. energy: -0.329 local terms energy: -133.642398 where: bonds (distance) C4'-P energy: -33.026 bonds (distance) P-C4' energy: -39.268 flat angles C4'-P-C4' energy: -29.206 flat angles P-C4'-P energy: -10.832 tors. eta vs tors. theta energy: -21.311 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: 4 ===================================== Write number: 84 Temperature: 1.250000 Total energy: -313.223413 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -313.223413 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -313.223413 (E_RNA) where: Base-Base interactions energy: -166.298 where: short stacking energy: -84.468 Base-Backbone interact. energy: -0.506 local terms energy: -146.418807 where: bonds (distance) C4'-P energy: -36.942 bonds (distance) P-C4' energy: -29.047 flat angles C4'-P-C4' energy: -45.347 flat angles P-C4'-P energy: -19.842 tors. eta vs tors. theta energy: -15.241 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: 9, replica: 5 ===================================== Write number: 84 Temperature: 1.300000 Total energy: -180.448969 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -180.448969 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -180.448969 (E_RNA) where: Base-Base interactions energy: -61.227 where: short stacking energy: -47.425 Base-Backbone interact. energy: 1.047 local terms energy: -120.269707 where: bonds (distance) C4'-P energy: -27.623 bonds (distance) P-C4' energy: -28.000 flat angles C4'-P-C4' energy: -41.934 flat angles P-C4'-P energy: -21.602 tors. eta vs tors. theta energy: -1.111 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: 10, replica: 10 ===================================== Write number: 84 Temperature: 1.350000 Total energy: -207.381997 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -207.381997 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -207.381997 (E_RNA) where: Base-Base interactions energy: -83.334 where: short stacking energy: -57.781 Base-Backbone interact. energy: 0.219 local terms energy: -124.267106 where: bonds (distance) C4'-P energy: -33.377 bonds (distance) P-C4' energy: -37.324 flat angles C4'-P-C4' energy: -28.494 flat angles P-C4'-P energy: -27.194 tors. eta vs tors. theta energy: 2.122 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: 1, replica: 3 ===================================== Write number: 85 Temperature: 0.900000 Total energy: -675.087399 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -675.087399 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -675.087399 (E_RNA) where: Base-Base interactions energy: -452.776 where: short stacking energy: -182.696 Base-Backbone interact. energy: -0.863 local terms energy: -221.448766 where: bonds (distance) C4'-P energy: -39.533 bonds (distance) P-C4' energy: -41.604 flat angles C4'-P-C4' energy: -43.253 flat angles P-C4'-P energy: -35.741 tors. eta vs tors. theta energy: -61.318 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: 7 ===================================== Write number: 85 Temperature: 0.950000 Total energy: -675.763034 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -675.763034 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -675.763034 (E_RNA) where: Base-Base interactions energy: -460.218 where: short stacking energy: -209.526 Base-Backbone interact. energy: -0.045 local terms energy: -215.499710 where: bonds (distance) C4'-P energy: -30.833 bonds (distance) P-C4' energy: -39.807 flat angles C4'-P-C4' energy: -44.908 flat angles P-C4'-P energy: -32.432 tors. eta vs tors. theta energy: -67.521 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 85 Temperature: 1.000000 Total energy: -633.434019 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -633.434019 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -633.434019 (E_RNA) where: Base-Base interactions energy: -436.438 where: short stacking energy: -175.421 Base-Backbone interact. energy: -1.485 local terms energy: -195.510476 where: bonds (distance) C4'-P energy: -36.676 bonds (distance) P-C4' energy: -42.385 flat angles C4'-P-C4' energy: -45.473 flat angles P-C4'-P energy: -31.542 tors. eta vs tors. theta energy: -39.435 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: 8 ===================================== Write number: 85 Temperature: 1.050000 Total energy: -563.678586 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.678586 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.678586 (E_RNA) where: Base-Base interactions energy: -374.327 where: short stacking energy: -174.004 Base-Backbone interact. energy: -0.157 local terms energy: -189.195430 where: bonds (distance) C4'-P energy: -33.590 bonds (distance) P-C4' energy: -37.467 flat angles C4'-P-C4' energy: -40.993 flat angles P-C4'-P energy: -26.263 tors. eta vs tors. theta energy: -50.883 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: 85 Temperature: 1.100000 Total energy: -552.505265 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.505265 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.505265 (E_RNA) where: Base-Base interactions energy: -365.261 where: short stacking energy: -166.803 Base-Backbone interact. energy: -1.487 local terms energy: -185.757056 where: bonds (distance) C4'-P energy: -39.931 bonds (distance) P-C4' energy: -41.093 flat angles C4'-P-C4' energy: -38.422 flat angles P-C4'-P energy: -20.000 tors. eta vs tors. theta energy: -46.312 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 85 Temperature: 1.150000 Total energy: -501.270140 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -501.270140 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.270140 (E_RNA) where: Base-Base interactions energy: -336.167 where: short stacking energy: -125.478 Base-Backbone interact. energy: 0.470 local terms energy: -165.572860 where: bonds (distance) C4'-P energy: -34.083 bonds (distance) P-C4' energy: -33.934 flat angles C4'-P-C4' energy: -27.920 flat angles P-C4'-P energy: -28.399 tors. eta vs tors. theta energy: -41.237 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 85 Temperature: 1.200000 Total energy: -445.217732 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -445.217732 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -445.217732 (E_RNA) where: Base-Base interactions energy: -289.497 where: short stacking energy: -129.771 Base-Backbone interact. energy: -1.504 local terms energy: -154.216487 where: bonds (distance) C4'-P energy: -33.038 bonds (distance) P-C4' energy: -31.689 flat angles C4'-P-C4' energy: -36.107 flat angles P-C4'-P energy: -23.973 tors. eta vs tors. theta energy: -29.409 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 85 Temperature: 1.250000 Total energy: -360.169402 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -360.169402 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -360.169402 (E_RNA) where: Base-Base interactions energy: -232.356 where: short stacking energy: -103.982 Base-Backbone interact. energy: 0.964 local terms energy: -128.777535 where: bonds (distance) C4'-P energy: -34.717 bonds (distance) P-C4' energy: -27.959 flat angles C4'-P-C4' energy: -36.925 flat angles P-C4'-P energy: -11.222 tors. eta vs tors. theta energy: -17.955 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: 9, replica: 5 ===================================== Write number: 85 Temperature: 1.300000 Total energy: -190.945484 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -190.945484 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -190.945484 (E_RNA) where: Base-Base interactions energy: -60.912 where: short stacking energy: -50.841 Base-Backbone interact. energy: -0.410 local terms energy: -129.624371 where: bonds (distance) C4'-P energy: -35.419 bonds (distance) P-C4' energy: -38.196 flat angles C4'-P-C4' energy: -32.244 flat angles P-C4'-P energy: -18.476 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: 10 ===================================== Write number: 85 Temperature: 1.350000 Total energy: -186.451057 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -186.451057 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -186.451057 (E_RNA) where: Base-Base interactions energy: -73.133 where: short stacking energy: -54.792 Base-Backbone interact. energy: -0.518 local terms energy: -112.800696 where: bonds (distance) C4'-P energy: -26.307 bonds (distance) P-C4' energy: -41.990 flat angles C4'-P-C4' energy: -29.698 flat angles P-C4'-P energy: -11.745 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: 3 ===================================== Write number: 86 Temperature: 0.900000 Total energy: -678.024025 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -678.024025 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -678.024025 (E_RNA) where: Base-Base interactions energy: -449.744 where: short stacking energy: -198.823 Base-Backbone interact. energy: -0.970 local terms energy: -227.309497 where: bonds (distance) C4'-P energy: -45.331 bonds (distance) P-C4' energy: -41.381 flat angles C4'-P-C4' energy: -45.761 flat angles P-C4'-P energy: -29.705 tors. eta vs tors. theta energy: -65.130 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: 7 ===================================== Write number: 86 Temperature: 0.950000 Total energy: -662.737083 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -662.737083 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -662.737083 (E_RNA) where: Base-Base interactions energy: -437.274 where: short stacking energy: -191.993 Base-Backbone interact. energy: -0.024 local terms energy: -225.438784 where: bonds (distance) C4'-P energy: -46.105 bonds (distance) P-C4' energy: -39.892 flat angles C4'-P-C4' energy: -42.336 flat angles P-C4'-P energy: -29.090 tors. eta vs tors. theta energy: -68.016 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 86 Temperature: 1.000000 Total energy: -587.680532 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.680532 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.680532 (E_RNA) where: Base-Base interactions energy: -393.949 where: short stacking energy: -184.224 Base-Backbone interact. energy: -0.353 local terms energy: -193.378718 where: bonds (distance) C4'-P energy: -37.242 bonds (distance) P-C4' energy: -40.715 flat angles C4'-P-C4' energy: -36.663 flat angles P-C4'-P energy: -32.520 tors. eta vs tors. theta energy: -46.239 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 86 Temperature: 1.050000 Total energy: -622.216109 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -622.216109 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -622.216109 (E_RNA) where: Base-Base interactions energy: -434.704 where: short stacking energy: -173.207 Base-Backbone interact. energy: -3.117 local terms energy: -184.394642 where: bonds (distance) C4'-P energy: -33.851 bonds (distance) P-C4' energy: -35.410 flat angles C4'-P-C4' energy: -35.130 flat angles P-C4'-P energy: -32.290 tors. eta vs tors. theta energy: -47.713 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: 2 ===================================== Write number: 86 Temperature: 1.100000 Total energy: -547.402585 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.402585 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.402585 (E_RNA) where: Base-Base interactions energy: -352.165 where: short stacking energy: -150.417 Base-Backbone interact. energy: -0.937 local terms energy: -194.300822 where: bonds (distance) C4'-P energy: -42.124 bonds (distance) P-C4' energy: -40.995 flat angles C4'-P-C4' energy: -44.474 flat angles P-C4'-P energy: -31.889 tors. eta vs tors. theta energy: -34.819 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: 86 Temperature: 1.150000 Total energy: -518.278646 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.278646 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.278646 (E_RNA) where: Base-Base interactions energy: -345.068 where: short stacking energy: -158.056 Base-Backbone interact. energy: 0.449 local terms energy: -173.659159 where: bonds (distance) C4'-P energy: -34.691 bonds (distance) P-C4' energy: -45.049 flat angles C4'-P-C4' energy: -45.547 flat angles P-C4'-P energy: -13.286 tors. eta vs tors. theta energy: -35.086 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 86 Temperature: 1.200000 Total energy: -371.478955 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -371.478955 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -371.478955 (E_RNA) where: Base-Base interactions energy: -221.658 where: short stacking energy: -104.978 Base-Backbone interact. energy: -0.582 local terms energy: -149.238505 where: bonds (distance) C4'-P energy: -33.510 bonds (distance) P-C4' energy: -37.557 flat angles C4'-P-C4' energy: -32.222 flat angles P-C4'-P energy: -22.536 tors. eta vs tors. theta energy: -23.414 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 86 Temperature: 1.250000 Total energy: -412.822026 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -412.822026 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -412.822026 (E_RNA) where: Base-Base interactions energy: -270.443 where: short stacking energy: -127.267 Base-Backbone interact. energy: -0.862 local terms energy: -141.516696 where: bonds (distance) C4'-P energy: -36.556 bonds (distance) P-C4' energy: -39.936 flat angles C4'-P-C4' energy: -31.081 flat angles P-C4'-P energy: -16.813 tors. eta vs tors. theta energy: -17.130 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 86 Temperature: 1.300000 Total energy: -192.850920 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -192.850920 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -192.850920 (E_RNA) where: Base-Base interactions energy: -69.313 where: short stacking energy: -68.134 Base-Backbone interact. energy: -0.671 local terms energy: -122.866980 where: bonds (distance) C4'-P energy: -28.140 bonds (distance) P-C4' energy: -36.383 flat angles C4'-P-C4' energy: -27.438 flat angles P-C4'-P energy: -25.113 tors. eta vs tors. theta energy: -5.794 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 86 Temperature: 1.350000 Total energy: -179.766388 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -179.766388 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -179.766388 (E_RNA) where: Base-Base interactions energy: -63.543 where: short stacking energy: -40.891 Base-Backbone interact. energy: -0.202 local terms energy: -116.021378 where: bonds (distance) C4'-P energy: -33.553 bonds (distance) P-C4' energy: -37.601 flat angles C4'-P-C4' energy: -32.295 flat angles P-C4'-P energy: -23.536 tors. eta vs tors. theta energy: 10.963 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: 87 Temperature: 0.900000 Total energy: -684.673854 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -684.673854 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -684.673854 (E_RNA) where: Base-Base interactions energy: -462.565 where: short stacking energy: -217.384 Base-Backbone interact. energy: -0.434 local terms energy: -221.674132 where: bonds (distance) C4'-P energy: -37.987 bonds (distance) P-C4' energy: -42.622 flat angles C4'-P-C4' energy: -43.365 flat angles P-C4'-P energy: -34.777 tors. eta vs tors. theta energy: -62.922 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: 7 ===================================== Write number: 87 Temperature: 0.950000 Total energy: -673.190225 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -673.190225 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -673.190225 (E_RNA) where: Base-Base interactions energy: -453.253 where: short stacking energy: -215.586 Base-Backbone interact. energy: -0.132 local terms energy: -219.804440 where: bonds (distance) C4'-P energy: -41.120 bonds (distance) P-C4' energy: -36.214 flat angles C4'-P-C4' energy: -45.117 flat angles P-C4'-P energy: -32.029 tors. eta vs tors. theta energy: -65.324 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 87 Temperature: 1.000000 Total energy: -584.794066 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.794066 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.794066 (E_RNA) where: Base-Base interactions energy: -380.505 where: short stacking energy: -167.628 Base-Backbone interact. energy: -0.882 local terms energy: -203.407110 where: bonds (distance) C4'-P energy: -39.088 bonds (distance) P-C4' energy: -35.255 flat angles C4'-P-C4' energy: -44.309 flat angles P-C4'-P energy: -32.356 tors. eta vs tors. theta energy: -52.399 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 87 Temperature: 1.050000 Total energy: -619.316774 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -619.316774 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -619.316774 (E_RNA) where: Base-Base interactions energy: -426.026 where: short stacking energy: -170.027 Base-Backbone interact. energy: -1.640 local terms energy: -191.650299 where: bonds (distance) C4'-P energy: -33.627 bonds (distance) P-C4' energy: -33.708 flat angles C4'-P-C4' energy: -47.586 flat angles P-C4'-P energy: -31.920 tors. eta vs tors. theta energy: -44.809 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: 5, replica: 2 ===================================== Write number: 87 Temperature: 1.100000 Total energy: -541.669603 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.669603 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.669603 (E_RNA) where: Base-Base interactions energy: -347.941 where: short stacking energy: -150.502 Base-Backbone interact. energy: -0.879 local terms energy: -192.849566 where: bonds (distance) C4'-P energy: -39.642 bonds (distance) P-C4' energy: -42.668 flat angles C4'-P-C4' energy: -40.092 flat angles P-C4'-P energy: -28.206 tors. eta vs tors. theta energy: -42.241 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: 9 ===================================== Write number: 87 Temperature: 1.150000 Total energy: -508.352922 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.352922 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.352922 (E_RNA) where: Base-Base interactions energy: -334.809 where: short stacking energy: -149.987 Base-Backbone interact. energy: -0.707 local terms energy: -172.836679 where: bonds (distance) C4'-P energy: -43.105 bonds (distance) P-C4' energy: -33.131 flat angles C4'-P-C4' energy: -34.306 flat angles P-C4'-P energy: -22.263 tors. eta vs tors. theta energy: -40.031 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: 4 ===================================== Write number: 87 Temperature: 1.200000 Total energy: -410.062712 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -410.062712 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -410.062712 (E_RNA) where: Base-Base interactions energy: -254.604 where: short stacking energy: -114.463 Base-Backbone interact. energy: -1.040 local terms energy: -154.418057 where: bonds (distance) C4'-P energy: -30.122 bonds (distance) P-C4' energy: -37.158 flat angles C4'-P-C4' energy: -32.470 flat angles P-C4'-P energy: -25.870 tors. eta vs tors. theta energy: -28.798 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 87 Temperature: 1.250000 Total energy: -408.850337 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -408.850337 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -408.850337 (E_RNA) where: Base-Base interactions energy: -259.105 where: short stacking energy: -109.284 Base-Backbone interact. energy: -0.546 local terms energy: -149.200003 where: bonds (distance) C4'-P energy: -26.674 bonds (distance) P-C4' energy: -39.478 flat angles C4'-P-C4' energy: -36.813 flat angles P-C4'-P energy: -24.010 tors. eta vs tors. theta energy: -22.225 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 87 Temperature: 1.300000 Total energy: -209.094139 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -209.094139 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -209.094139 (E_RNA) where: Base-Base interactions energy: -79.226 where: short stacking energy: -61.622 Base-Backbone interact. energy: 2.471 local terms energy: -132.339749 where: bonds (distance) C4'-P energy: -30.075 bonds (distance) P-C4' energy: -44.287 flat angles C4'-P-C4' energy: -29.979 flat angles P-C4'-P energy: -21.162 tors. eta vs tors. theta energy: -6.837 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: 10 ===================================== Write number: 87 Temperature: 1.350000 Total energy: -173.084944 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -173.084944 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -173.084944 (E_RNA) where: Base-Base interactions energy: -51.291 where: short stacking energy: -45.691 Base-Backbone interact. energy: -0.189 local terms energy: -121.604986 where: bonds (distance) C4'-P energy: -43.970 bonds (distance) P-C4' energy: -35.887 flat angles C4'-P-C4' energy: -27.168 flat angles P-C4'-P energy: -19.216 tors. eta vs tors. theta energy: 4.637 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: 1, replica: 3 ===================================== Write number: 88 Temperature: 0.900000 Total energy: -693.423242 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -693.423242 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -693.423242 (E_RNA) where: Base-Base interactions energy: -466.053 where: short stacking energy: -213.630 Base-Backbone interact. energy: -1.113 local terms energy: -226.257943 where: bonds (distance) C4'-P energy: -39.471 bonds (distance) P-C4' energy: -41.641 flat angles C4'-P-C4' energy: -48.709 flat angles P-C4'-P energy: -34.447 tors. eta vs tors. theta energy: -61.990 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 88 Temperature: 0.950000 Total energy: -650.967803 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -650.967803 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -650.967803 (E_RNA) where: Base-Base interactions energy: -428.534 where: short stacking energy: -196.860 Base-Backbone interact. energy: -0.321 local terms energy: -222.113173 where: bonds (distance) C4'-P energy: -40.939 bonds (distance) P-C4' energy: -43.847 flat angles C4'-P-C4' energy: -45.001 flat angles P-C4'-P energy: -31.560 tors. eta vs tors. theta energy: -60.767 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 88 Temperature: 1.000000 Total energy: -651.727174 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -651.727174 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -651.727174 (E_RNA) where: Base-Base interactions energy: -462.449 where: short stacking energy: -166.814 Base-Backbone interact. energy: -0.163 local terms energy: -189.115194 where: bonds (distance) C4'-P energy: -33.863 bonds (distance) P-C4' energy: -45.573 flat angles C4'-P-C4' energy: -39.894 flat angles P-C4'-P energy: -20.642 tors. eta vs tors. theta energy: -49.143 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 88 Temperature: 1.050000 Total energy: -587.472970 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.472970 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.472970 (E_RNA) where: Base-Base interactions energy: -392.215 where: short stacking energy: -183.880 Base-Backbone interact. energy: -1.547 local terms energy: -193.711405 where: bonds (distance) C4'-P energy: -32.455 bonds (distance) P-C4' energy: -37.713 flat angles C4'-P-C4' energy: -41.697 flat angles P-C4'-P energy: -34.225 tors. eta vs tors. theta energy: -47.622 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 88 Temperature: 1.100000 Total energy: -537.246095 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.246095 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.246095 (E_RNA) where: Base-Base interactions energy: -362.066 where: short stacking energy: -161.303 Base-Backbone interact. energy: -0.278 local terms energy: -174.902182 where: bonds (distance) C4'-P energy: -30.714 bonds (distance) P-C4' energy: -30.202 flat angles C4'-P-C4' energy: -33.461 flat angles P-C4'-P energy: -31.173 tors. eta vs tors. theta energy: -49.352 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 88 Temperature: 1.150000 Total energy: -494.477708 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -494.477708 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.477708 (E_RNA) where: Base-Base interactions energy: -325.765 where: short stacking energy: -139.458 Base-Backbone interact. energy: -0.465 local terms energy: -168.248097 where: bonds (distance) C4'-P energy: -35.412 bonds (distance) P-C4' energy: -34.495 flat angles C4'-P-C4' energy: -37.631 flat angles P-C4'-P energy: -22.751 tors. eta vs tors. theta energy: -37.959 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 88 Temperature: 1.200000 Total energy: -460.043771 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -460.043771 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -460.043771 (E_RNA) where: Base-Base interactions energy: -293.777 where: short stacking energy: -119.330 Base-Backbone interact. energy: 1.843 local terms energy: -168.109943 where: bonds (distance) C4'-P energy: -34.530 bonds (distance) P-C4' energy: -47.189 flat angles C4'-P-C4' energy: -42.141 flat angles P-C4'-P energy: -17.069 tors. eta vs tors. theta energy: -27.182 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 88 Temperature: 1.250000 Total energy: -358.540311 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -358.540311 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -358.540311 (E_RNA) where: Base-Base interactions energy: -227.418 where: short stacking energy: -109.301 Base-Backbone interact. energy: 1.620 local terms energy: -132.741797 where: bonds (distance) C4'-P energy: -27.925 bonds (distance) P-C4' energy: -34.874 flat angles C4'-P-C4' energy: -30.232 flat angles P-C4'-P energy: -23.319 tors. eta vs tors. theta energy: -16.392 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 88 Temperature: 1.300000 Total energy: -195.042473 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -195.042473 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -195.042473 (E_RNA) where: Base-Base interactions energy: -76.844 where: short stacking energy: -46.664 Base-Backbone interact. energy: -0.541 local terms energy: -117.657924 where: bonds (distance) C4'-P energy: -36.420 bonds (distance) P-C4' energy: -36.390 flat angles C4'-P-C4' energy: -36.639 flat angles P-C4'-P energy: -15.555 tors. eta vs tors. theta energy: 7.346 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: 10 ===================================== Write number: 88 Temperature: 1.350000 Total energy: -172.040135 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -172.040135 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -172.040135 (E_RNA) where: Base-Base interactions energy: -64.574 where: short stacking energy: -63.519 Base-Backbone interact. energy: -0.308 local terms energy: -107.158924 where: bonds (distance) C4'-P energy: -33.934 bonds (distance) P-C4' energy: -30.942 flat angles C4'-P-C4' energy: -18.518 flat angles P-C4'-P energy: -23.890 tors. eta vs tors. theta energy: 0.125 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 89 Temperature: 0.900000 Total energy: -702.886952 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -702.886952 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -702.886952 (E_RNA) where: Base-Base interactions energy: -469.884 where: short stacking energy: -207.676 Base-Backbone interact. energy: -0.383 local terms energy: -232.619483 where: bonds (distance) C4'-P energy: -34.983 bonds (distance) P-C4' energy: -45.674 flat angles C4'-P-C4' energy: -48.572 flat angles P-C4'-P energy: -40.482 tors. eta vs tors. theta energy: -62.909 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: 1 ===================================== Write number: 89 Temperature: 0.950000 Total energy: -661.337697 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -661.337697 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -661.337697 (E_RNA) where: Base-Base interactions energy: -458.136 where: short stacking energy: -186.529 Base-Backbone interact. energy: -0.774 local terms energy: -202.427927 where: bonds (distance) C4'-P energy: -42.057 bonds (distance) P-C4' energy: -35.908 flat angles C4'-P-C4' energy: -45.831 flat angles P-C4'-P energy: -23.344 tors. eta vs tors. theta energy: -55.287 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: 7 ===================================== Write number: 89 Temperature: 1.000000 Total energy: -643.893880 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -643.893880 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -643.893880 (E_RNA) where: Base-Base interactions energy: -431.270 where: short stacking energy: -204.490 Base-Backbone interact. energy: -0.096 local terms energy: -212.527328 where: bonds (distance) C4'-P energy: -33.707 bonds (distance) P-C4' energy: -35.620 flat angles C4'-P-C4' energy: -46.535 flat angles P-C4'-P energy: -33.442 tors. eta vs tors. theta energy: -63.223 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: 8 ===================================== Write number: 89 Temperature: 1.050000 Total energy: -544.959785 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.959785 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.959785 (E_RNA) where: Base-Base interactions energy: -360.543 where: short stacking energy: -155.522 Base-Backbone interact. energy: -1.248 local terms energy: -183.168915 where: bonds (distance) C4'-P energy: -29.576 bonds (distance) P-C4' energy: -44.592 flat angles C4'-P-C4' energy: -47.589 flat angles P-C4'-P energy: -28.785 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: 5, replica: 2 ===================================== Write number: 89 Temperature: 1.100000 Total energy: -541.069929 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.069929 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.069929 (E_RNA) where: Base-Base interactions energy: -364.007 where: short stacking energy: -167.767 Base-Backbone interact. energy: 0.228 local terms energy: -177.290809 where: bonds (distance) C4'-P energy: -27.204 bonds (distance) P-C4' energy: -41.110 flat angles C4'-P-C4' energy: -37.045 flat angles P-C4'-P energy: -25.308 tors. eta vs tors. theta energy: -46.624 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: 6, replica: 9 ===================================== Write number: 89 Temperature: 1.150000 Total energy: -511.968267 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.968267 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.968267 (E_RNA) where: Base-Base interactions energy: -331.088 where: short stacking energy: -161.329 Base-Backbone interact. energy: -0.524 local terms energy: -180.356411 where: bonds (distance) C4'-P energy: -31.633 bonds (distance) P-C4' energy: -36.449 flat angles C4'-P-C4' energy: -42.233 flat angles P-C4'-P energy: -27.469 tors. eta vs tors. theta energy: -42.573 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 89 Temperature: 1.200000 Total energy: -443.465813 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -443.465813 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -443.465813 (E_RNA) where: Base-Base interactions energy: -275.141 where: short stacking energy: -127.725 Base-Backbone interact. energy: -0.035 local terms energy: -168.289288 where: bonds (distance) C4'-P energy: -45.150 bonds (distance) P-C4' energy: -43.128 flat angles C4'-P-C4' energy: -37.567 flat angles P-C4'-P energy: -13.484 tors. eta vs tors. theta energy: -28.962 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 89 Temperature: 1.250000 Total energy: -387.616230 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -387.616230 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -387.616230 (E_RNA) where: Base-Base interactions energy: -255.782 where: short stacking energy: -115.977 Base-Backbone interact. energy: -1.078 local terms energy: -130.756501 where: bonds (distance) C4'-P energy: -36.863 bonds (distance) P-C4' energy: -34.010 flat angles C4'-P-C4' energy: -31.793 flat angles P-C4'-P energy: -6.786 tors. eta vs tors. theta energy: -21.304 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 89 Temperature: 1.300000 Total energy: -208.328724 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -208.328724 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -208.328724 (E_RNA) where: Base-Base interactions energy: -73.341 where: short stacking energy: -64.948 Base-Backbone interact. energy: -2.098 local terms energy: -132.889739 where: bonds (distance) C4'-P energy: -35.119 bonds (distance) P-C4' energy: -35.908 flat angles C4'-P-C4' energy: -36.708 flat angles P-C4'-P energy: -17.001 tors. eta vs tors. theta energy: -8.154 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 89 Temperature: 1.350000 Total energy: -184.833485 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -184.833485 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -184.833485 (E_RNA) where: Base-Base interactions energy: -69.733 where: short stacking energy: -61.827 Base-Backbone interact. energy: -1.241 local terms energy: -113.859404 where: bonds (distance) C4'-P energy: -32.537 bonds (distance) P-C4' energy: -35.203 flat angles C4'-P-C4' energy: -29.119 flat angles P-C4'-P energy: -17.112 tors. eta vs tors. theta energy: 0.111 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: 1, replica: 3 ===================================== Write number: 90 Temperature: 0.900000 Total energy: -695.613816 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -695.613816 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -695.613816 (E_RNA) where: Base-Base interactions energy: -464.545 where: short stacking energy: -205.159 Base-Backbone interact. energy: -0.292 local terms energy: -230.777254 where: bonds (distance) C4'-P energy: -50.151 bonds (distance) P-C4' energy: -36.639 flat angles C4'-P-C4' energy: -45.873 flat angles P-C4'-P energy: -34.667 tors. eta vs tors. theta energy: -63.447 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 90 Temperature: 0.950000 Total energy: -666.566056 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -666.566056 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -666.566056 (E_RNA) where: Base-Base interactions energy: -467.659 where: short stacking energy: -195.201 Base-Backbone interact. energy: 2.684 local terms energy: -201.591607 where: bonds (distance) C4'-P energy: -38.653 bonds (distance) P-C4' energy: -41.771 flat angles C4'-P-C4' energy: -43.824 flat angles P-C4'-P energy: -26.871 tors. eta vs tors. theta energy: -50.473 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: 3, replica: 7 ===================================== Write number: 90 Temperature: 1.000000 Total energy: -648.728707 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -648.728707 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -648.728707 (E_RNA) where: Base-Base interactions energy: -447.551 where: short stacking energy: -195.371 Base-Backbone interact. energy: -0.362 local terms energy: -200.815197 where: bonds (distance) C4'-P energy: -32.615 bonds (distance) P-C4' energy: -44.300 flat angles C4'-P-C4' energy: -43.609 flat angles P-C4'-P energy: -24.015 tors. eta vs tors. theta energy: -56.276 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 90 Temperature: 1.050000 Total energy: -576.158957 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.158957 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.158957 (E_RNA) where: Base-Base interactions energy: -386.980 where: short stacking energy: -161.209 Base-Backbone interact. energy: -0.619 local terms energy: -188.560077 where: bonds (distance) C4'-P energy: -38.228 bonds (distance) P-C4' energy: -36.263 flat angles C4'-P-C4' energy: -40.912 flat angles P-C4'-P energy: -32.282 tors. eta vs tors. theta energy: -40.874 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: 90 Temperature: 1.100000 Total energy: -507.914293 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -507.914293 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.914293 (E_RNA) where: Base-Base interactions energy: -326.800 where: short stacking energy: -156.313 Base-Backbone interact. energy: -0.376 local terms energy: -180.738974 where: bonds (distance) C4'-P energy: -29.633 bonds (distance) P-C4' energy: -37.658 flat angles C4'-P-C4' energy: -47.346 flat angles P-C4'-P energy: -33.580 tors. eta vs tors. theta energy: -32.523 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 90 Temperature: 1.150000 Total energy: -521.858304 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.858304 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.858304 (E_RNA) where: Base-Base interactions energy: -336.933 where: short stacking energy: -151.289 Base-Backbone interact. energy: -0.285 local terms energy: -184.640798 where: bonds (distance) C4'-P energy: -38.550 bonds (distance) P-C4' energy: -41.135 flat angles C4'-P-C4' energy: -36.258 flat angles P-C4'-P energy: -31.575 tors. eta vs tors. theta energy: -37.122 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: 6 ===================================== Write number: 90 Temperature: 1.200000 Total energy: -443.056124 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -443.056124 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -443.056124 (E_RNA) where: Base-Base interactions energy: -275.719 where: short stacking energy: -132.256 Base-Backbone interact. energy: -1.458 local terms energy: -165.878371 where: bonds (distance) C4'-P energy: -40.590 bonds (distance) P-C4' energy: -27.060 flat angles C4'-P-C4' energy: -38.365 flat angles P-C4'-P energy: -26.492 tors. eta vs tors. theta energy: -33.371 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 90 Temperature: 1.250000 Total energy: -369.073228 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -369.073228 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -369.073228 (E_RNA) where: Base-Base interactions energy: -230.674 where: short stacking energy: -106.021 Base-Backbone interact. energy: 1.792 local terms energy: -140.191211 where: bonds (distance) C4'-P energy: -38.277 bonds (distance) P-C4' energy: -31.432 flat angles C4'-P-C4' energy: -32.308 flat angles P-C4'-P energy: -10.707 tors. eta vs tors. theta energy: -27.467 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 90 Temperature: 1.300000 Total energy: -194.306855 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -194.306855 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -194.306855 (E_RNA) where: Base-Base interactions energy: -79.431 where: short stacking energy: -66.892 Base-Backbone interact. energy: -0.168 local terms energy: -114.707496 where: bonds (distance) C4'-P energy: -38.306 bonds (distance) P-C4' energy: -33.876 flat angles C4'-P-C4' energy: -33.932 flat angles P-C4'-P energy: -11.707 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: 10, replica: 10 ===================================== Write number: 90 Temperature: 1.350000 Total energy: -177.003300 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -177.003300 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -177.003300 (E_RNA) where: Base-Base interactions energy: -77.536 where: short stacking energy: -52.462 Base-Backbone interact. energy: -0.547 local terms energy: -98.920610 where: bonds (distance) C4'-P energy: -28.383 bonds (distance) P-C4' energy: -33.177 flat angles C4'-P-C4' energy: -27.171 flat angles P-C4'-P energy: -15.255 tors. eta vs tors. theta energy: 5.065 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: 91 Temperature: 0.900000 Total energy: -708.708535 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -708.708535 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -708.708535 (E_RNA) where: Base-Base interactions energy: -486.570 where: short stacking energy: -197.979 Base-Backbone interact. energy: 0.541 local terms energy: -222.679127 where: bonds (distance) C4'-P energy: -39.971 bonds (distance) P-C4' energy: -43.778 flat angles C4'-P-C4' energy: -42.128 flat angles P-C4'-P energy: -34.473 tors. eta vs tors. theta energy: -62.329 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 91 Temperature: 0.950000 Total energy: -659.674683 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -659.674683 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -659.674683 (E_RNA) where: Base-Base interactions energy: -457.296 where: short stacking energy: -179.381 Base-Backbone interact. energy: 0.635 local terms energy: -203.013619 where: bonds (distance) C4'-P energy: -39.072 bonds (distance) P-C4' energy: -41.112 flat angles C4'-P-C4' energy: -45.090 flat angles P-C4'-P energy: -28.466 tors. eta vs tors. theta energy: -49.273 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 91 Temperature: 1.000000 Total energy: -639.136778 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -639.136778 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -639.136778 (E_RNA) where: Base-Base interactions energy: -430.447 where: short stacking energy: -190.026 Base-Backbone interact. energy: -0.216 local terms energy: -208.473839 where: bonds (distance) C4'-P energy: -34.611 bonds (distance) P-C4' energy: -35.729 flat angles C4'-P-C4' energy: -43.342 flat angles P-C4'-P energy: -34.719 tors. eta vs tors. theta energy: -60.073 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: 8 ===================================== Write number: 91 Temperature: 1.050000 Total energy: -588.753116 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.753116 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.753116 (E_RNA) where: Base-Base interactions energy: -379.466 where: short stacking energy: -174.342 Base-Backbone interact. energy: -0.622 local terms energy: -208.665337 where: bonds (distance) C4'-P energy: -42.128 bonds (distance) P-C4' energy: -44.696 flat angles C4'-P-C4' energy: -36.069 flat angles P-C4'-P energy: -32.035 tors. eta vs tors. theta energy: -53.738 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: 5, replica: 9 ===================================== Write number: 91 Temperature: 1.100000 Total energy: -526.854712 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.854712 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.854712 (E_RNA) where: Base-Base interactions energy: -356.070 where: short stacking energy: -152.133 Base-Backbone interact. energy: -0.767 local terms energy: -170.017360 where: bonds (distance) C4'-P energy: -32.627 bonds (distance) P-C4' energy: -36.599 flat angles C4'-P-C4' energy: -41.114 flat angles P-C4'-P energy: -22.115 tors. eta vs tors. theta energy: -37.562 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: 2 ===================================== Write number: 91 Temperature: 1.150000 Total energy: -527.579961 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.579961 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.579961 (E_RNA) where: Base-Base interactions energy: -338.340 where: short stacking energy: -140.779 Base-Backbone interact. energy: -0.231 local terms energy: -189.009178 where: bonds (distance) C4'-P energy: -36.510 bonds (distance) P-C4' energy: -43.635 flat angles C4'-P-C4' energy: -44.375 flat angles P-C4'-P energy: -25.242 tors. eta vs tors. theta energy: -39.247 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 91 Temperature: 1.200000 Total energy: -443.656258 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -443.656258 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -443.656258 (E_RNA) where: Base-Base interactions energy: -270.032 where: short stacking energy: -127.328 Base-Backbone interact. energy: -0.076 local terms energy: -173.548184 where: bonds (distance) C4'-P energy: -40.335 bonds (distance) P-C4' energy: -39.999 flat angles C4'-P-C4' energy: -38.925 flat angles P-C4'-P energy: -23.555 tors. eta vs tors. theta energy: -30.734 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 91 Temperature: 1.250000 Total energy: -369.651860 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -369.651860 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -369.651860 (E_RNA) where: Base-Base interactions energy: -221.999 where: short stacking energy: -99.254 Base-Backbone interact. energy: 1.422 local terms energy: -149.074574 where: bonds (distance) C4'-P energy: -34.124 bonds (distance) P-C4' energy: -34.336 flat angles C4'-P-C4' energy: -34.222 flat angles P-C4'-P energy: -24.103 tors. eta vs tors. theta energy: -22.290 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 91 Temperature: 1.300000 Total energy: -202.105362 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -202.105362 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -202.105362 (E_RNA) where: Base-Base interactions energy: -86.816 where: short stacking energy: -68.569 Base-Backbone interact. energy: -2.019 local terms energy: -113.271208 where: bonds (distance) C4'-P energy: -35.350 bonds (distance) P-C4' energy: -29.666 flat angles C4'-P-C4' energy: -26.252 flat angles P-C4'-P energy: -13.959 tors. eta vs tors. theta energy: -8.044 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 91 Temperature: 1.350000 Total energy: -167.477483 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -167.477483 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -167.477483 (E_RNA) where: Base-Base interactions energy: -43.783 where: short stacking energy: -39.654 Base-Backbone interact. energy: -0.119 local terms energy: -123.575390 where: bonds (distance) C4'-P energy: -35.619 bonds (distance) P-C4' energy: -37.757 flat angles C4'-P-C4' energy: -27.413 flat angles P-C4'-P energy: -17.414 tors. eta vs tors. theta energy: -5.372 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: 1, replica: 3 ===================================== Write number: 92 Temperature: 0.900000 Total energy: -704.355842 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -704.355842 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -704.355842 (E_RNA) where: Base-Base interactions energy: -476.930 where: short stacking energy: -206.879 Base-Backbone interact. energy: -1.473 local terms energy: -225.952392 where: bonds (distance) C4'-P energy: -44.145 bonds (distance) P-C4' energy: -44.386 flat angles C4'-P-C4' energy: -45.541 flat angles P-C4'-P energy: -27.033 tors. eta vs tors. theta energy: -64.847 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: 1 ===================================== Write number: 92 Temperature: 0.950000 Total energy: -664.286545 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -664.286545 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -664.286545 (E_RNA) where: Base-Base interactions energy: -465.922 where: short stacking energy: -182.728 Base-Backbone interact. energy: -1.162 local terms energy: -197.202861 where: bonds (distance) C4'-P energy: -35.689 bonds (distance) P-C4' energy: -41.605 flat angles C4'-P-C4' energy: -45.316 flat angles P-C4'-P energy: -24.225 tors. eta vs tors. theta energy: -50.368 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: 7 ===================================== Write number: 92 Temperature: 1.000000 Total energy: -635.708159 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -635.708159 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -635.708159 (E_RNA) where: Base-Base interactions energy: -423.947 where: short stacking energy: -182.194 Base-Backbone interact. energy: -0.340 local terms energy: -211.421005 where: bonds (distance) C4'-P energy: -40.894 bonds (distance) P-C4' energy: -38.386 flat angles C4'-P-C4' energy: -41.994 flat angles P-C4'-P energy: -31.693 tors. eta vs tors. theta energy: -58.454 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 92 Temperature: 1.050000 Total energy: -557.358862 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.358862 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.358862 (E_RNA) where: Base-Base interactions energy: -358.009 where: short stacking energy: -169.659 Base-Backbone interact. energy: -0.687 local terms energy: -198.662646 where: bonds (distance) C4'-P energy: -35.238 bonds (distance) P-C4' energy: -41.958 flat angles C4'-P-C4' energy: -43.810 flat angles P-C4'-P energy: -25.717 tors. eta vs tors. theta energy: -51.939 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 92 Temperature: 1.100000 Total energy: -538.288619 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.288619 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.288619 (E_RNA) where: Base-Base interactions energy: -354.977 where: short stacking energy: -154.289 Base-Backbone interact. energy: -0.950 local terms energy: -182.361390 where: bonds (distance) C4'-P energy: -34.198 bonds (distance) P-C4' energy: -37.839 flat angles C4'-P-C4' energy: -42.285 flat angles P-C4'-P energy: -25.398 tors. eta vs tors. theta energy: -42.641 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 92 Temperature: 1.150000 Total energy: -539.895384 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.895384 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.895384 (E_RNA) where: Base-Base interactions energy: -349.281 where: short stacking energy: -155.944 Base-Backbone interact. energy: -1.323 local terms energy: -189.290869 where: bonds (distance) C4'-P energy: -36.547 bonds (distance) P-C4' energy: -45.225 flat angles C4'-P-C4' energy: -37.257 flat angles P-C4'-P energy: -28.395 tors. eta vs tors. theta energy: -41.867 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: 7, replica: 6 ===================================== Write number: 92 Temperature: 1.200000 Total energy: -431.777738 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -431.777738 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -431.777738 (E_RNA) where: Base-Base interactions energy: -282.370 where: short stacking energy: -119.288 Base-Backbone interact. energy: -0.367 local terms energy: -149.041347 where: bonds (distance) C4'-P energy: -34.192 bonds (distance) P-C4' energy: -39.527 flat angles C4'-P-C4' energy: -32.824 flat angles P-C4'-P energy: -24.379 tors. eta vs tors. theta energy: -18.120 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 92 Temperature: 1.250000 Total energy: -356.774430 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -356.774430 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -356.774430 (E_RNA) where: Base-Base interactions energy: -226.746 where: short stacking energy: -100.632 Base-Backbone interact. energy: -0.540 local terms energy: -129.488270 where: bonds (distance) C4'-P energy: -28.295 bonds (distance) P-C4' energy: -29.342 flat angles C4'-P-C4' energy: -35.200 flat angles P-C4'-P energy: -15.965 tors. eta vs tors. theta energy: -20.686 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 92 Temperature: 1.300000 Total energy: -197.994909 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -197.994909 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -197.994909 (E_RNA) where: Base-Base interactions energy: -80.111 where: short stacking energy: -66.751 Base-Backbone interact. energy: -0.086 local terms energy: -117.797515 where: bonds (distance) C4'-P energy: -38.261 bonds (distance) P-C4' energy: -42.864 flat angles C4'-P-C4' energy: -25.426 flat angles P-C4'-P energy: -11.297 tors. eta vs tors. theta energy: 0.051 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 92 Temperature: 1.350000 Total energy: -173.214260 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -173.214260 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -173.214260 (E_RNA) where: Base-Base interactions energy: -56.805 where: short stacking energy: -45.960 Base-Backbone interact. energy: -2.949 local terms energy: -113.460250 where: bonds (distance) C4'-P energy: -38.135 bonds (distance) P-C4' energy: -30.512 flat angles C4'-P-C4' energy: -28.541 flat angles P-C4'-P energy: -20.000 tors. eta vs tors. theta energy: 3.729 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 93 Temperature: 0.900000 Total energy: -699.562727 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -699.562727 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -699.562727 (E_RNA) where: Base-Base interactions energy: -473.532 where: short stacking energy: -223.173 Base-Backbone interact. energy: -1.555 local terms energy: -224.475425 where: bonds (distance) C4'-P energy: -41.056 bonds (distance) P-C4' energy: -44.629 flat angles C4'-P-C4' energy: -40.375 flat angles P-C4'-P energy: -31.879 tors. eta vs tors. theta energy: -66.538 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 93 Temperature: 0.950000 Total energy: -663.955940 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -663.955940 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -663.955940 (E_RNA) where: Base-Base interactions energy: -450.116 where: short stacking energy: -181.545 Base-Backbone interact. energy: -1.057 local terms energy: -212.782905 where: bonds (distance) C4'-P energy: -36.667 bonds (distance) P-C4' energy: -45.534 flat angles C4'-P-C4' energy: -44.496 flat angles P-C4'-P energy: -31.267 tors. eta vs tors. theta energy: -54.818 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 93 Temperature: 1.000000 Total energy: -637.262002 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -637.262002 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -637.262002 (E_RNA) where: Base-Base interactions energy: -433.450 where: short stacking energy: -171.328 Base-Backbone interact. energy: -1.772 local terms energy: -202.039872 where: bonds (distance) C4'-P energy: -38.373 bonds (distance) P-C4' energy: -39.586 flat angles C4'-P-C4' energy: -46.432 flat angles P-C4'-P energy: -30.160 tors. eta vs tors. theta energy: -47.489 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 93 Temperature: 1.050000 Total energy: -543.531683 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.531683 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.531683 (E_RNA) where: Base-Base interactions energy: -362.011 where: short stacking energy: -154.039 Base-Backbone interact. energy: -0.327 local terms energy: -181.193941 where: bonds (distance) C4'-P energy: -36.001 bonds (distance) P-C4' energy: -42.601 flat angles C4'-P-C4' energy: -42.955 flat angles P-C4'-P energy: -18.638 tors. eta vs tors. theta energy: -40.999 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 93 Temperature: 1.100000 Total energy: -548.580893 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.580893 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.580893 (E_RNA) where: Base-Base interactions energy: -359.209 where: short stacking energy: -175.996 Base-Backbone interact. energy: -0.135 local terms energy: -189.237267 where: bonds (distance) C4'-P energy: -40.690 bonds (distance) P-C4' energy: -37.458 flat angles C4'-P-C4' energy: -34.833 flat angles P-C4'-P energy: -24.234 tors. eta vs tors. theta energy: -52.023 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 93 Temperature: 1.150000 Total energy: -534.093473 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.093473 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.093473 (E_RNA) where: Base-Base interactions energy: -354.477 where: short stacking energy: -150.671 Base-Backbone interact. energy: -1.308 local terms energy: -178.308595 where: bonds (distance) C4'-P energy: -31.527 bonds (distance) P-C4' energy: -39.860 flat angles C4'-P-C4' energy: -36.754 flat angles P-C4'-P energy: -28.028 tors. eta vs tors. theta energy: -42.139 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 93 Temperature: 1.200000 Total energy: -433.419555 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -433.419555 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -433.419555 (E_RNA) where: Base-Base interactions energy: -279.287 where: short stacking energy: -134.422 Base-Backbone interact. energy: -0.656 local terms energy: -153.476059 where: bonds (distance) C4'-P energy: -30.493 bonds (distance) P-C4' energy: -30.934 flat angles C4'-P-C4' energy: -33.318 flat angles P-C4'-P energy: -22.726 tors. eta vs tors. theta energy: -36.006 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 93 Temperature: 1.250000 Total energy: -329.074903 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -329.074903 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -329.074903 (E_RNA) where: Base-Base interactions energy: -205.068 where: short stacking energy: -91.987 Base-Backbone interact. energy: -0.961 local terms energy: -123.045307 where: bonds (distance) C4'-P energy: -33.363 bonds (distance) P-C4' energy: -37.957 flat angles C4'-P-C4' energy: -27.249 flat angles P-C4'-P energy: -13.943 tors. eta vs tors. theta energy: -10.533 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 93 Temperature: 1.300000 Total energy: -204.829740 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -204.829740 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -204.829740 (E_RNA) where: Base-Base interactions energy: -81.496 where: short stacking energy: -76.368 Base-Backbone interact. energy: 1.016 local terms energy: -124.349857 where: bonds (distance) C4'-P energy: -30.111 bonds (distance) P-C4' energy: -38.959 flat angles C4'-P-C4' energy: -29.109 flat angles P-C4'-P energy: -27.523 tors. eta vs tors. theta energy: 1.353 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 93 Temperature: 1.350000 Total energy: -181.519817 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -181.519817 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -181.519817 (E_RNA) where: Base-Base interactions energy: -75.552 where: short stacking energy: -62.740 Base-Backbone interact. energy: -0.113 local terms energy: -105.854432 where: bonds (distance) C4'-P energy: -32.555 bonds (distance) P-C4' energy: -35.533 flat angles C4'-P-C4' energy: -16.905 flat angles P-C4'-P energy: -13.727 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: 1, replica: 3 ===================================== Write number: 94 Temperature: 0.900000 Total energy: -707.342226 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -707.342226 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -707.342226 (E_RNA) where: Base-Base interactions energy: -485.034 where: short stacking energy: -209.068 Base-Backbone interact. energy: -0.284 local terms energy: -222.024742 where: bonds (distance) C4'-P energy: -41.842 bonds (distance) P-C4' energy: -41.865 flat angles C4'-P-C4' energy: -44.462 flat angles P-C4'-P energy: -30.300 tors. eta vs tors. theta energy: -63.555 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 94 Temperature: 0.950000 Total energy: -679.319739 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -679.319739 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -679.319739 (E_RNA) where: Base-Base interactions energy: -458.700 where: short stacking energy: -196.906 Base-Backbone interact. energy: -0.652 local terms energy: -219.967698 where: bonds (distance) C4'-P energy: -40.391 bonds (distance) P-C4' energy: -44.448 flat angles C4'-P-C4' energy: -45.533 flat angles P-C4'-P energy: -38.854 tors. eta vs tors. theta energy: -50.741 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 94 Temperature: 1.000000 Total energy: -652.026892 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -652.026892 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -652.026892 (E_RNA) where: Base-Base interactions energy: -434.890 where: short stacking energy: -181.773 Base-Backbone interact. energy: -1.216 local terms energy: -215.921048 where: bonds (distance) C4'-P energy: -41.320 bonds (distance) P-C4' energy: -42.943 flat angles C4'-P-C4' energy: -45.489 flat angles P-C4'-P energy: -27.133 tors. eta vs tors. theta energy: -59.037 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: 9 ===================================== Write number: 94 Temperature: 1.050000 Total energy: -549.454170 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.454170 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.454170 (E_RNA) where: Base-Base interactions energy: -380.178 where: short stacking energy: -150.832 Base-Backbone interact. energy: -1.189 local terms energy: -168.087806 where: bonds (distance) C4'-P energy: -38.906 bonds (distance) P-C4' energy: -42.975 flat angles C4'-P-C4' energy: -35.498 flat angles P-C4'-P energy: -13.719 tors. eta vs tors. theta energy: -36.991 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 94 Temperature: 1.100000 Total energy: -537.848704 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.848704 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.848704 (E_RNA) where: Base-Base interactions energy: -348.895 where: short stacking energy: -151.049 Base-Backbone interact. energy: -0.757 local terms energy: -188.196516 where: bonds (distance) C4'-P energy: -38.063 bonds (distance) P-C4' energy: -37.769 flat angles C4'-P-C4' energy: -41.212 flat angles P-C4'-P energy: -28.949 tors. eta vs tors. theta energy: -42.204 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: 8 ===================================== Write number: 94 Temperature: 1.150000 Total energy: -523.099432 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.099432 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.099432 (E_RNA) where: Base-Base interactions energy: -344.377 where: short stacking energy: -150.752 Base-Backbone interact. energy: 1.573 local terms energy: -180.295094 where: bonds (distance) C4'-P energy: -36.771 bonds (distance) P-C4' energy: -37.299 flat angles C4'-P-C4' energy: -41.425 flat angles P-C4'-P energy: -26.855 tors. eta vs tors. theta energy: -37.946 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: 4 ===================================== Write number: 94 Temperature: 1.200000 Total energy: -332.918353 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -332.918353 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -332.918353 (E_RNA) where: Base-Base interactions energy: -194.042 where: short stacking energy: -101.123 Base-Backbone interact. energy: 0.139 local terms energy: -139.015135 where: bonds (distance) C4'-P energy: -29.978 bonds (distance) P-C4' energy: -37.503 flat angles C4'-P-C4' energy: -27.240 flat angles P-C4'-P energy: -24.727 tors. eta vs tors. theta energy: -19.568 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: 8, replica: 6 ===================================== Write number: 94 Temperature: 1.250000 Total energy: -432.630841 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -432.630841 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -432.630841 (E_RNA) where: Base-Base interactions energy: -272.286 where: short stacking energy: -122.834 Base-Backbone interact. energy: 0.582 local terms energy: -160.926502 where: bonds (distance) C4'-P energy: -28.831 bonds (distance) P-C4' energy: -37.620 flat angles C4'-P-C4' energy: -38.886 flat angles P-C4'-P energy: -26.082 tors. eta vs tors. theta energy: -29.508 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: 10 ===================================== Write number: 94 Temperature: 1.300000 Total energy: -211.102651 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -211.102651 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -211.102651 (E_RNA) where: Base-Base interactions energy: -80.799 where: short stacking energy: -61.404 Base-Backbone interact. energy: 1.578 local terms energy: -131.881466 where: bonds (distance) C4'-P energy: -42.009 bonds (distance) P-C4' energy: -39.514 flat angles C4'-P-C4' energy: -34.053 flat angles P-C4'-P energy: -15.378 tors. eta vs tors. theta energy: -0.927 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: 94 Temperature: 1.350000 Total energy: -180.717371 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -180.717371 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -180.717371 (E_RNA) where: Base-Base interactions energy: -67.752 where: short stacking energy: -57.785 Base-Backbone interact. energy: 0.120 local terms energy: -113.085914 where: bonds (distance) C4'-P energy: -41.602 bonds (distance) P-C4' energy: -34.668 flat angles C4'-P-C4' energy: -29.992 flat angles P-C4'-P energy: -6.269 tors. eta vs tors. theta energy: -0.555 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 95 Temperature: 0.900000 Total energy: -701.281560 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -701.281560 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -701.281560 (E_RNA) where: Base-Base interactions energy: -482.145 where: short stacking energy: -208.423 Base-Backbone interact. energy: -0.348 local terms energy: -218.787668 where: bonds (distance) C4'-P energy: -37.400 bonds (distance) P-C4' energy: -30.110 flat angles C4'-P-C4' energy: -48.389 flat angles P-C4'-P energy: -38.333 tors. eta vs tors. theta energy: -64.557 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 95 Temperature: 0.950000 Total energy: -651.670650 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -651.670650 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -651.670650 (E_RNA) where: Base-Base interactions energy: -438.225 where: short stacking energy: -194.071 Base-Backbone interact. energy: 0.377 local terms energy: -213.823073 where: bonds (distance) C4'-P energy: -41.271 bonds (distance) P-C4' energy: -39.645 flat angles C4'-P-C4' energy: -40.937 flat angles P-C4'-P energy: -29.282 tors. eta vs tors. theta energy: -62.689 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: 3, replica: 1 ===================================== Write number: 95 Temperature: 1.000000 Total energy: -617.619505 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -617.619505 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -617.619505 (E_RNA) where: Base-Base interactions energy: -435.793 where: short stacking energy: -179.667 Base-Backbone interact. energy: -0.389 local terms energy: -181.437528 where: bonds (distance) C4'-P energy: -32.475 bonds (distance) P-C4' energy: -40.708 flat angles C4'-P-C4' energy: -35.203 flat angles P-C4'-P energy: -25.658 tors. eta vs tors. theta energy: -47.395 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 95 Temperature: 1.050000 Total energy: -565.423180 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.423180 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.423180 (E_RNA) where: Base-Base interactions energy: -378.432 where: short stacking energy: -154.436 Base-Backbone interact. energy: 0.773 local terms energy: -187.764837 where: bonds (distance) C4'-P energy: -28.629 bonds (distance) P-C4' energy: -43.087 flat angles C4'-P-C4' energy: -41.590 flat angles P-C4'-P energy: -28.973 tors. eta vs tors. theta energy: -45.486 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 95 Temperature: 1.100000 Total energy: -542.074077 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.074077 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.074077 (E_RNA) where: Base-Base interactions energy: -361.933 where: short stacking energy: -151.557 Base-Backbone interact. energy: 1.753 local terms energy: -181.893976 where: bonds (distance) C4'-P energy: -34.115 bonds (distance) P-C4' energy: -38.572 flat angles C4'-P-C4' energy: -43.416 flat angles P-C4'-P energy: -25.033 tors. eta vs tors. theta energy: -40.757 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: 8 ===================================== Write number: 95 Temperature: 1.150000 Total energy: -513.091602 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.091602 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.091602 (E_RNA) where: Base-Base interactions energy: -341.757 where: short stacking energy: -151.865 Base-Backbone interact. energy: 0.668 local terms energy: -172.002559 where: bonds (distance) C4'-P energy: -35.362 bonds (distance) P-C4' energy: -41.257 flat angles C4'-P-C4' energy: -32.558 flat angles P-C4'-P energy: -29.278 tors. eta vs tors. theta energy: -33.547 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 95 Temperature: 1.200000 Total energy: -346.775016 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -346.775016 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -346.775016 (E_RNA) where: Base-Base interactions energy: -203.604 where: short stacking energy: -92.555 Base-Backbone interact. energy: -1.718 local terms energy: -141.453231 where: bonds (distance) C4'-P energy: -40.123 bonds (distance) P-C4' energy: -32.858 flat angles C4'-P-C4' energy: -25.556 flat angles P-C4'-P energy: -17.904 tors. eta vs tors. theta energy: -25.013 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: 6 ===================================== Write number: 95 Temperature: 1.250000 Total energy: -393.855922 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -393.855922 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -393.855922 (E_RNA) where: Base-Base interactions energy: -246.955 where: short stacking energy: -107.299 Base-Backbone interact. energy: 1.796 local terms energy: -148.696677 where: bonds (distance) C4'-P energy: -32.249 bonds (distance) P-C4' energy: -37.023 flat angles C4'-P-C4' energy: -37.781 flat angles P-C4'-P energy: -27.942 tors. eta vs tors. theta energy: -13.702 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 95 Temperature: 1.300000 Total energy: -189.635544 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -189.635544 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -189.635544 (E_RNA) where: Base-Base interactions energy: -62.036 where: short stacking energy: -56.111 Base-Backbone interact. energy: -0.459 local terms energy: -127.141209 where: bonds (distance) C4'-P energy: -32.141 bonds (distance) P-C4' energy: -39.149 flat angles C4'-P-C4' energy: -32.454 flat angles P-C4'-P energy: -20.826 tors. eta vs tors. theta energy: -2.571 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 95 Temperature: 1.350000 Total energy: -182.091469 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -182.091469 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -182.091469 (E_RNA) where: Base-Base interactions energy: -61.660 where: short stacking energy: -56.533 Base-Backbone interact. energy: -1.191 local terms energy: -119.240883 where: bonds (distance) C4'-P energy: -32.843 bonds (distance) P-C4' energy: -44.590 flat angles C4'-P-C4' energy: -25.545 flat angles P-C4'-P energy: -16.233 tors. eta vs tors. theta energy: -0.030 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 96 Temperature: 0.900000 Total energy: -701.663367 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -701.663367 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -701.663367 (E_RNA) where: Base-Base interactions energy: -485.391 where: short stacking energy: -213.664 Base-Backbone interact. energy: 0.455 local terms energy: -216.727782 where: bonds (distance) C4'-P energy: -29.954 bonds (distance) P-C4' energy: -40.028 flat angles C4'-P-C4' energy: -45.472 flat angles P-C4'-P energy: -33.659 tors. eta vs tors. theta energy: -67.615 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 96 Temperature: 0.950000 Total energy: -644.238590 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -644.238590 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -644.238590 (E_RNA) where: Base-Base interactions energy: -443.053 where: short stacking energy: -195.926 Base-Backbone interact. energy: -0.993 local terms energy: -200.192774 where: bonds (distance) C4'-P energy: -28.061 bonds (distance) P-C4' energy: -37.293 flat angles C4'-P-C4' energy: -39.838 flat angles P-C4'-P energy: -31.505 tors. eta vs tors. theta energy: -63.495 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: 1 ===================================== Write number: 96 Temperature: 1.000000 Total energy: -616.450628 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -616.450628 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -616.450628 (E_RNA) where: Base-Base interactions energy: -428.291 where: short stacking energy: -170.058 Base-Backbone interact. energy: 0.750 local terms energy: -188.910268 where: bonds (distance) C4'-P energy: -39.406 bonds (distance) P-C4' energy: -42.457 flat angles C4'-P-C4' energy: -38.674 flat angles P-C4'-P energy: -32.672 tors. eta vs tors. theta energy: -35.701 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 96 Temperature: 1.050000 Total energy: -584.433185 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.433185 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.433185 (E_RNA) where: Base-Base interactions energy: -382.311 where: short stacking energy: -175.271 Base-Backbone interact. energy: -0.764 local terms energy: -201.358702 where: bonds (distance) C4'-P energy: -34.514 bonds (distance) P-C4' energy: -40.378 flat angles C4'-P-C4' energy: -50.028 flat angles P-C4'-P energy: -27.697 tors. eta vs tors. theta energy: -48.743 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: 5, replica: 9 ===================================== Write number: 96 Temperature: 1.100000 Total energy: -511.434483 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.434483 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.434483 (E_RNA) where: Base-Base interactions energy: -335.677 where: short stacking energy: -152.746 Base-Backbone interact. energy: 1.101 local terms energy: -176.858998 where: bonds (distance) C4'-P energy: -41.511 bonds (distance) P-C4' energy: -35.890 flat angles C4'-P-C4' energy: -36.037 flat angles P-C4'-P energy: -21.299 tors. eta vs tors. theta energy: -42.123 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 96 Temperature: 1.150000 Total energy: -483.191843 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -483.191843 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -483.191843 (E_RNA) where: Base-Base interactions energy: -316.093 where: short stacking energy: -142.555 Base-Backbone interact. energy: -0.430 local terms energy: -166.669078 where: bonds (distance) C4'-P energy: -33.372 bonds (distance) P-C4' energy: -40.135 flat angles C4'-P-C4' energy: -35.910 flat angles P-C4'-P energy: -17.318 tors. eta vs tors. theta energy: -39.933 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: 6 ===================================== Write number: 96 Temperature: 1.200000 Total energy: -413.328066 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -413.328066 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -413.328066 (E_RNA) where: Base-Base interactions energy: -261.642 where: short stacking energy: -115.132 Base-Backbone interact. energy: -1.782 local terms energy: -149.903237 where: bonds (distance) C4'-P energy: -40.662 bonds (distance) P-C4' energy: -36.690 flat angles C4'-P-C4' energy: -40.018 flat angles P-C4'-P energy: -16.856 tors. eta vs tors. theta energy: -15.677 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: 4 ===================================== Write number: 96 Temperature: 1.250000 Total energy: -326.576294 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -326.576294 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -326.576294 (E_RNA) where: Base-Base interactions energy: -181.954 where: short stacking energy: -87.639 Base-Backbone interact. energy: -0.356 local terms energy: -144.266412 where: bonds (distance) C4'-P energy: -33.917 bonds (distance) P-C4' energy: -32.510 flat angles C4'-P-C4' energy: -37.579 flat angles P-C4'-P energy: -30.590 tors. eta vs tors. theta energy: -9.670 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: 5 ===================================== Write number: 96 Temperature: 1.300000 Total energy: -185.271122 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -185.271122 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -185.271122 (E_RNA) where: Base-Base interactions energy: -70.567 where: short stacking energy: -64.381 Base-Backbone interact. energy: -1.122 local terms energy: -113.581913 where: bonds (distance) C4'-P energy: -30.408 bonds (distance) P-C4' energy: -27.842 flat angles C4'-P-C4' energy: -33.296 flat angles P-C4'-P energy: -18.014 tors. eta vs tors. theta energy: -4.022 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 96 Temperature: 1.350000 Total energy: -168.362078 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -168.362078 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -168.362078 (E_RNA) where: Base-Base interactions energy: -45.567 where: short stacking energy: -33.772 Base-Backbone interact. energy: -0.694 local terms energy: -122.101191 where: bonds (distance) C4'-P energy: -36.473 bonds (distance) P-C4' energy: -45.006 flat angles C4'-P-C4' energy: -26.896 flat angles P-C4'-P energy: -21.051 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: 1, replica: 3 ===================================== Write number: 97 Temperature: 0.900000 Total energy: -712.160590 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -712.160590 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -712.160590 (E_RNA) where: Base-Base interactions energy: -481.042 where: short stacking energy: -216.823 Base-Backbone interact. energy: -0.943 local terms energy: -230.176159 where: bonds (distance) C4'-P energy: -38.054 bonds (distance) P-C4' energy: -41.693 flat angles C4'-P-C4' energy: -46.885 flat angles P-C4'-P energy: -36.997 tors. eta vs tors. theta energy: -66.547 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: 2, replica: 7 ===================================== Write number: 97 Temperature: 0.950000 Total energy: -667.512773 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -667.512773 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -667.512773 (E_RNA) where: Base-Base interactions energy: -449.245 where: short stacking energy: -202.318 Base-Backbone interact. energy: -0.118 local terms energy: -218.149516 where: bonds (distance) C4'-P energy: -39.831 bonds (distance) P-C4' energy: -39.204 flat angles C4'-P-C4' energy: -45.444 flat angles P-C4'-P energy: -30.413 tors. eta vs tors. theta energy: -63.258 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 97 Temperature: 1.000000 Total energy: -617.356174 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -617.356174 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -617.356174 (E_RNA) where: Base-Base interactions energy: -426.575 where: short stacking energy: -169.209 Base-Backbone interact. energy: -0.148 local terms energy: -190.633278 where: bonds (distance) C4'-P energy: -32.735 bonds (distance) P-C4' energy: -34.818 flat angles C4'-P-C4' energy: -47.568 flat angles P-C4'-P energy: -32.544 tors. eta vs tors. theta energy: -42.968 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: 9 ===================================== Write number: 97 Temperature: 1.050000 Total energy: -534.107736 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.107736 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.107736 (E_RNA) where: Base-Base interactions energy: -358.233 where: short stacking energy: -146.258 Base-Backbone interact. energy: 1.223 local terms energy: -177.097599 where: bonds (distance) C4'-P energy: -41.331 bonds (distance) P-C4' energy: -39.562 flat angles C4'-P-C4' energy: -33.244 flat angles P-C4'-P energy: -26.858 tors. eta vs tors. theta energy: -36.103 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 97 Temperature: 1.100000 Total energy: -543.052519 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.052519 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.052519 (E_RNA) where: Base-Base interactions energy: -357.893 where: short stacking energy: -148.427 Base-Backbone interact. energy: -0.015 local terms energy: -185.144760 where: bonds (distance) C4'-P energy: -29.632 bonds (distance) P-C4' energy: -38.152 flat angles C4'-P-C4' energy: -42.189 flat angles P-C4'-P energy: -28.659 tors. eta vs tors. theta energy: -46.513 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 97 Temperature: 1.150000 Total energy: -493.725728 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -493.725728 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.725728 (E_RNA) where: Base-Base interactions energy: -308.487 where: short stacking energy: -146.177 Base-Backbone interact. energy: -1.373 local terms energy: -183.865348 where: bonds (distance) C4'-P energy: -39.618 bonds (distance) P-C4' energy: -40.892 flat angles C4'-P-C4' energy: -40.851 flat angles P-C4'-P energy: -24.180 tors. eta vs tors. theta energy: -38.324 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: 6 ===================================== Write number: 97 Temperature: 1.200000 Total energy: -434.872242 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -434.872242 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -434.872242 (E_RNA) where: Base-Base interactions energy: -276.243 where: short stacking energy: -116.172 Base-Backbone interact. energy: -1.116 local terms energy: -157.513116 where: bonds (distance) C4'-P energy: -33.195 bonds (distance) P-C4' energy: -35.928 flat angles C4'-P-C4' energy: -37.960 flat angles P-C4'-P energy: -29.111 tors. eta vs tors. theta energy: -21.319 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 97 Temperature: 1.250000 Total energy: -356.979104 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -356.979104 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -356.979104 (E_RNA) where: Base-Base interactions energy: -210.850 where: short stacking energy: -105.475 Base-Backbone interact. energy: -0.240 local terms energy: -145.889172 where: bonds (distance) C4'-P energy: -29.534 bonds (distance) P-C4' energy: -36.345 flat angles C4'-P-C4' energy: -34.182 flat angles P-C4'-P energy: -23.477 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: 9, replica: 5 ===================================== Write number: 97 Temperature: 1.300000 Total energy: -186.625514 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -186.625514 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -186.625514 (E_RNA) where: Base-Base interactions energy: -77.349 where: short stacking energy: -56.599 Base-Backbone interact. energy: 0.733 local terms energy: -110.009235 where: bonds (distance) C4'-P energy: -31.294 bonds (distance) P-C4' energy: -33.939 flat angles C4'-P-C4' energy: -31.887 flat angles P-C4'-P energy: -15.988 tors. eta vs tors. theta energy: 3.099 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 97 Temperature: 1.350000 Total energy: -179.930395 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -179.930395 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -179.930395 (E_RNA) where: Base-Base interactions energy: -57.139 where: short stacking energy: -51.918 Base-Backbone interact. energy: -0.953 local terms energy: -121.838167 where: bonds (distance) C4'-P energy: -38.267 bonds (distance) P-C4' energy: -34.594 flat angles C4'-P-C4' energy: -29.149 flat angles P-C4'-P energy: -15.638 tors. eta vs tors. theta energy: -4.190 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 98 Temperature: 0.900000 Total energy: -678.245218 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -678.245218 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -678.245218 (E_RNA) where: Base-Base interactions energy: -460.922 where: short stacking energy: -193.753 Base-Backbone interact. energy: -0.035 local terms energy: -217.287582 where: bonds (distance) C4'-P energy: -43.005 bonds (distance) P-C4' energy: -33.832 flat angles C4'-P-C4' energy: -45.854 flat angles P-C4'-P energy: -27.092 tors. eta vs tors. theta energy: -67.505 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 98 Temperature: 0.950000 Total energy: -697.470779 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -697.470779 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -697.470779 (E_RNA) where: Base-Base interactions energy: -480.128 where: short stacking energy: -216.787 Base-Backbone interact. energy: 0.863 local terms energy: -218.205192 where: bonds (distance) C4'-P energy: -31.474 bonds (distance) P-C4' energy: -48.180 flat angles C4'-P-C4' energy: -48.958 flat angles P-C4'-P energy: -27.663 tors. eta vs tors. theta energy: -61.931 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: 3, replica: 1 ===================================== Write number: 98 Temperature: 1.000000 Total energy: -629.420285 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -629.420285 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -629.420285 (E_RNA) where: Base-Base interactions energy: -440.681 where: short stacking energy: -182.122 Base-Backbone interact. energy: -0.945 local terms energy: -187.794228 where: bonds (distance) C4'-P energy: -41.522 bonds (distance) P-C4' energy: -38.395 flat angles C4'-P-C4' energy: -41.057 flat angles P-C4'-P energy: -24.090 tors. eta vs tors. theta energy: -42.730 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 98 Temperature: 1.050000 Total energy: -560.144409 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.144409 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.144409 (E_RNA) where: Base-Base interactions energy: -373.101 where: short stacking energy: -150.655 Base-Backbone interact. energy: -1.582 local terms energy: -185.461937 where: bonds (distance) C4'-P energy: -38.426 bonds (distance) P-C4' energy: -41.444 flat angles C4'-P-C4' energy: -41.988 flat angles P-C4'-P energy: -18.247 tors. eta vs tors. theta energy: -45.357 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: 8 ===================================== Write number: 98 Temperature: 1.100000 Total energy: -526.012978 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.012978 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.012978 (E_RNA) where: Base-Base interactions energy: -337.182 where: short stacking energy: -156.590 Base-Backbone interact. energy: 0.585 local terms energy: -189.416658 where: bonds (distance) C4'-P energy: -44.961 bonds (distance) P-C4' energy: -30.654 flat angles C4'-P-C4' energy: -42.590 flat angles P-C4'-P energy: -22.860 tors. eta vs tors. theta energy: -48.352 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 98 Temperature: 1.150000 Total energy: -532.762448 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.762448 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.762448 (E_RNA) where: Base-Base interactions energy: -352.438 where: short stacking energy: -172.445 Base-Backbone interact. energy: -0.406 local terms energy: -179.918193 where: bonds (distance) C4'-P energy: -25.452 bonds (distance) P-C4' energy: -35.042 flat angles C4'-P-C4' energy: -46.052 flat angles P-C4'-P energy: -24.048 tors. eta vs tors. theta energy: -49.324 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: 6 ===================================== Write number: 98 Temperature: 1.200000 Total energy: -430.282784 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -430.282784 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -430.282784 (E_RNA) where: Base-Base interactions energy: -279.779 where: short stacking energy: -109.545 Base-Backbone interact. energy: -0.509 local terms energy: -149.994266 where: bonds (distance) C4'-P energy: -33.351 bonds (distance) P-C4' energy: -42.682 flat angles C4'-P-C4' energy: -41.717 flat angles P-C4'-P energy: -12.821 tors. eta vs tors. theta energy: -19.424 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 98 Temperature: 1.250000 Total energy: -341.501518 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -341.501518 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -341.501518 (E_RNA) where: Base-Base interactions energy: -196.490 where: short stacking energy: -103.851 Base-Backbone interact. energy: -0.660 local terms energy: -144.352016 where: bonds (distance) C4'-P energy: -35.691 bonds (distance) P-C4' energy: -42.927 flat angles C4'-P-C4' energy: -27.013 flat angles P-C4'-P energy: -21.048 tors. eta vs tors. theta energy: -17.674 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 98 Temperature: 1.300000 Total energy: -198.149385 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -198.149385 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -198.149385 (E_RNA) where: Base-Base interactions energy: -77.470 where: short stacking energy: -63.525 Base-Backbone interact. energy: -1.020 local terms energy: -119.659230 where: bonds (distance) C4'-P energy: -27.443 bonds (distance) P-C4' energy: -46.712 flat angles C4'-P-C4' energy: -27.495 flat angles P-C4'-P energy: -18.991 tors. eta vs tors. theta energy: 0.982 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 98 Temperature: 1.350000 Total energy: -174.759120 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -174.759120 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -174.759120 (E_RNA) where: Base-Base interactions energy: -52.955 where: short stacking energy: -54.332 Base-Backbone interact. energy: 0.184 local terms energy: -121.988109 where: bonds (distance) C4'-P energy: -35.071 bonds (distance) P-C4' energy: -34.199 flat angles C4'-P-C4' energy: -29.970 flat angles P-C4'-P energy: -24.255 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: 7 ===================================== Write number: 99 Temperature: 0.900000 Total energy: -679.259871 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -679.259871 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -679.259871 (E_RNA) where: Base-Base interactions energy: -459.689 where: short stacking energy: -199.288 Base-Backbone interact. energy: -0.679 local terms energy: -218.891904 where: bonds (distance) C4'-P energy: -44.709 bonds (distance) P-C4' energy: -36.743 flat angles C4'-P-C4' energy: -41.596 flat angles P-C4'-P energy: -32.949 tors. eta vs tors. theta energy: -62.894 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 99 Temperature: 0.950000 Total energy: -688.740611 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -688.740611 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -688.740611 (E_RNA) where: Base-Base interactions energy: -474.097 where: short stacking energy: -196.703 Base-Backbone interact. energy: -0.957 local terms energy: -213.686828 where: bonds (distance) C4'-P energy: -39.627 bonds (distance) P-C4' energy: -37.681 flat angles C4'-P-C4' energy: -41.430 flat angles P-C4'-P energy: -28.285 tors. eta vs tors. theta energy: -66.664 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: 1 ===================================== Write number: 99 Temperature: 1.000000 Total energy: -627.081475 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -627.081475 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -627.081475 (E_RNA) where: Base-Base interactions energy: -438.826 where: short stacking energy: -177.180 Base-Backbone interact. energy: -0.798 local terms energy: -187.458319 where: bonds (distance) C4'-P energy: -41.569 bonds (distance) P-C4' energy: -33.330 flat angles C4'-P-C4' energy: -36.402 flat angles P-C4'-P energy: -27.600 tors. eta vs tors. theta energy: -48.557 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: 4, replica: 9 ===================================== Write number: 99 Temperature: 1.050000 Total energy: -566.375266 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.375266 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.375266 (E_RNA) where: Base-Base interactions energy: -392.368 where: short stacking energy: -165.316 Base-Backbone interact. energy: -1.389 local terms energy: -172.618892 where: bonds (distance) C4'-P energy: -35.858 bonds (distance) P-C4' energy: -37.415 flat angles C4'-P-C4' energy: -32.640 flat angles P-C4'-P energy: -22.223 tors. eta vs tors. theta energy: -44.483 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 99 Temperature: 1.100000 Total energy: -524.222473 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.222473 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.222473 (E_RNA) where: Base-Base interactions energy: -330.223 where: short stacking energy: -155.496 Base-Backbone interact. energy: -0.503 local terms energy: -193.496269 where: bonds (distance) C4'-P energy: -41.661 bonds (distance) P-C4' energy: -36.637 flat angles C4'-P-C4' energy: -42.280 flat angles P-C4'-P energy: -30.904 tors. eta vs tors. theta energy: -42.014 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: 6, replica: 2 ===================================== Write number: 99 Temperature: 1.150000 Total energy: -528.711421 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.711421 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.711421 (E_RNA) where: Base-Base interactions energy: -358.169 where: short stacking energy: -162.860 Base-Backbone interact. energy: -0.564 local terms energy: -169.978620 where: bonds (distance) C4'-P energy: -29.655 bonds (distance) P-C4' energy: -36.381 flat angles C4'-P-C4' energy: -30.430 flat angles P-C4'-P energy: -29.425 tors. eta vs tors. theta energy: -44.088 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 99 Temperature: 1.200000 Total energy: -416.907766 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -416.907766 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -416.907766 (E_RNA) where: Base-Base interactions energy: -271.615 where: short stacking energy: -115.229 Base-Backbone interact. energy: -0.365 local terms energy: -144.927702 where: bonds (distance) C4'-P energy: -42.906 bonds (distance) P-C4' energy: -31.582 flat angles C4'-P-C4' energy: -27.354 flat angles P-C4'-P energy: -21.305 tors. eta vs tors. theta energy: -21.781 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 99 Temperature: 1.250000 Total energy: -380.066947 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -380.066947 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -380.066947 (E_RNA) where: Base-Base interactions energy: -225.438 where: short stacking energy: -118.456 Base-Backbone interact. energy: 1.104 local terms energy: -155.733030 where: bonds (distance) C4'-P energy: -42.092 bonds (distance) P-C4' energy: -35.082 flat angles C4'-P-C4' energy: -30.874 flat angles P-C4'-P energy: -21.657 tors. eta vs tors. theta energy: -26.028 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 99 Temperature: 1.300000 Total energy: -198.562044 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -198.562044 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -198.562044 (E_RNA) where: Base-Base interactions energy: -69.943 where: short stacking energy: -55.199 Base-Backbone interact. energy: -0.729 local terms energy: -127.890055 where: bonds (distance) C4'-P energy: -26.061 bonds (distance) P-C4' energy: -37.767 flat angles C4'-P-C4' energy: -38.374 flat angles P-C4'-P energy: -21.247 tors. eta vs tors. theta energy: -4.442 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 99 Temperature: 1.350000 Total energy: -180.724337 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -180.724337 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -180.724337 (E_RNA) where: Base-Base interactions energy: -78.513 where: short stacking energy: -55.005 Base-Backbone interact. energy: 1.302 local terms energy: -103.513266 where: bonds (distance) C4'-P energy: -24.371 bonds (distance) P-C4' energy: -31.791 flat angles C4'-P-C4' energy: -27.666 flat angles P-C4'-P energy: -20.698 tors. eta vs tors. theta energy: 1.013 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 100 Temperature: 0.900000 Total energy: -683.633378 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -683.633378 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -683.633378 (E_RNA) where: Base-Base interactions energy: -460.402 where: short stacking energy: -200.322 Base-Backbone interact. energy: -0.428 local terms energy: -222.803062 where: bonds (distance) C4'-P energy: -44.491 bonds (distance) P-C4' energy: -39.848 flat angles C4'-P-C4' energy: -42.371 flat angles P-C4'-P energy: -32.720 tors. eta vs tors. theta energy: -63.374 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: 7 ===================================== Write number: 100 Temperature: 0.950000 Total energy: -671.757798 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -671.757798 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -671.757798 (E_RNA) where: Base-Base interactions energy: -455.179 where: short stacking energy: -208.779 Base-Backbone interact. energy: -0.014 local terms energy: -216.564607 where: bonds (distance) C4'-P energy: -39.711 bonds (distance) P-C4' energy: -44.064 flat angles C4'-P-C4' energy: -46.711 flat angles P-C4'-P energy: -20.377 tors. eta vs tors. theta energy: -65.702 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: 1 ===================================== Write number: 100 Temperature: 1.000000 Total energy: -639.480823 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -639.480823 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -639.480823 (E_RNA) where: Base-Base interactions energy: -439.631 where: short stacking energy: -174.665 Base-Backbone interact. energy: -0.408 local terms energy: -199.441754 where: bonds (distance) C4'-P energy: -42.815 bonds (distance) P-C4' energy: -38.218 flat angles C4'-P-C4' energy: -40.672 flat angles P-C4'-P energy: -31.197 tors. eta vs tors. theta energy: -46.540 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 100 Temperature: 1.050000 Total energy: -529.960940 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.960940 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.960940 (E_RNA) where: Base-Base interactions energy: -348.443 where: short stacking energy: -139.381 Base-Backbone interact. energy: -0.941 local terms energy: -180.577592 where: bonds (distance) C4'-P energy: -37.088 bonds (distance) P-C4' energy: -34.348 flat angles C4'-P-C4' energy: -41.147 flat angles P-C4'-P energy: -31.386 tors. eta vs tors. theta energy: -36.608 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: 5, replica: 2 ===================================== Write number: 100 Temperature: 1.100000 Total energy: -536.467313 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.467313 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.467313 (E_RNA) where: Base-Base interactions energy: -352.605 where: short stacking energy: -172.923 Base-Backbone interact. energy: 0.511 local terms energy: -184.373148 where: bonds (distance) C4'-P energy: -33.114 bonds (distance) P-C4' energy: -41.331 flat angles C4'-P-C4' energy: -37.455 flat angles P-C4'-P energy: -25.201 tors. eta vs tors. theta energy: -47.272 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: 6, replica: 8 ===================================== Write number: 100 Temperature: 1.150000 Total energy: -505.144358 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -505.144358 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.144358 (E_RNA) where: Base-Base interactions energy: -323.388 where: short stacking energy: -143.189 Base-Backbone interact. energy: 1.564 local terms energy: -183.320957 where: bonds (distance) C4'-P energy: -36.318 bonds (distance) P-C4' energy: -43.998 flat angles C4'-P-C4' energy: -38.061 flat angles P-C4'-P energy: -29.831 tors. eta vs tors. theta energy: -35.113 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 100 Temperature: 1.200000 Total energy: -405.024712 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -405.024712 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -405.024712 (E_RNA) where: Base-Base interactions energy: -248.160 where: short stacking energy: -117.462 Base-Backbone interact. energy: 3.098 local terms energy: -159.962504 where: bonds (distance) C4'-P energy: -35.536 bonds (distance) P-C4' energy: -32.037 flat angles C4'-P-C4' energy: -43.841 flat angles P-C4'-P energy: -18.014 tors. eta vs tors. theta energy: -30.535 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 100 Temperature: 1.250000 Total energy: -394.621636 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -394.621636 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -394.621636 (E_RNA) where: Base-Base interactions energy: -240.731 where: short stacking energy: -107.218 Base-Backbone interact. energy: -0.594 local terms energy: -153.296861 where: bonds (distance) C4'-P energy: -39.481 bonds (distance) P-C4' energy: -33.453 flat angles C4'-P-C4' energy: -45.584 flat angles P-C4'-P energy: -27.070 tors. eta vs tors. theta energy: -7.709 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: 9, replica: 5 ===================================== Write number: 100 Temperature: 1.300000 Total energy: -193.694978 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -193.694978 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -193.694978 (E_RNA) where: Base-Base interactions energy: -71.300 where: short stacking energy: -67.311 Base-Backbone interact. energy: 0.941 local terms energy: -123.336617 where: bonds (distance) C4'-P energy: -39.151 bonds (distance) P-C4' energy: -34.862 flat angles C4'-P-C4' energy: -21.266 flat angles P-C4'-P energy: -19.306 tors. eta vs tors. theta energy: -8.753 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: 10, replica: 10 ===================================== Write number: 100 Temperature: 1.350000 Total energy: -180.900306 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -180.900306 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -180.900306 (E_RNA) where: Base-Base interactions energy: -71.421 where: short stacking energy: -47.816 Base-Backbone interact. energy: -1.097 local terms energy: -108.381611 where: bonds (distance) C4'-P energy: -38.201 bonds (distance) P-C4' energy: -27.516 flat angles C4'-P-C4' energy: -26.926 flat angles P-C4'-P energy: -15.777 tors. eta vs tors. theta energy: 0.038 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: 3 ===================================== Write number: 101 Temperature: 0.900000 Total energy: -702.271549 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -702.271549 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -702.271549 (E_RNA) where: Base-Base interactions energy: -478.872 where: short stacking energy: -199.049 Base-Backbone interact. energy: -0.886 local terms energy: -222.513791 where: bonds (distance) C4'-P energy: -32.326 bonds (distance) P-C4' energy: -44.407 flat angles C4'-P-C4' energy: -47.234 flat angles P-C4'-P energy: -30.874 tors. eta vs tors. theta energy: -67.673 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: 2, replica: 7 ===================================== Write number: 101 Temperature: 0.950000 Total energy: -676.492714 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -676.492714 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -676.492714 (E_RNA) where: Base-Base interactions energy: -454.150 where: short stacking energy: -200.666 Base-Backbone interact. energy: -0.977 local terms energy: -221.366182 where: bonds (distance) C4'-P energy: -41.341 bonds (distance) P-C4' energy: -41.396 flat angles C4'-P-C4' energy: -43.683 flat angles P-C4'-P energy: -31.678 tors. eta vs tors. theta energy: -63.268 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 101 Temperature: 1.000000 Total energy: -633.775516 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -633.775516 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -633.775516 (E_RNA) where: Base-Base interactions energy: -449.828 where: short stacking energy: -184.238 Base-Backbone interact. energy: 1.711 local terms energy: -185.658479 where: bonds (distance) C4'-P energy: -33.869 bonds (distance) P-C4' energy: -38.680 flat angles C4'-P-C4' energy: -41.241 flat angles P-C4'-P energy: -26.045 tors. eta vs tors. theta energy: -45.823 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: 9 ===================================== Write number: 101 Temperature: 1.050000 Total energy: -563.406695 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.406695 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.406695 (E_RNA) where: Base-Base interactions energy: -374.974 where: short stacking energy: -152.505 Base-Backbone interact. energy: -0.776 local terms energy: -187.657016 where: bonds (distance) C4'-P energy: -35.192 bonds (distance) P-C4' energy: -40.221 flat angles C4'-P-C4' energy: -43.717 flat angles P-C4'-P energy: -26.928 tors. eta vs tors. theta energy: -41.599 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 101 Temperature: 1.100000 Total energy: -532.884464 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.884464 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.884464 (E_RNA) where: Base-Base interactions energy: -357.807 where: short stacking energy: -160.531 Base-Backbone interact. energy: -0.611 local terms energy: -174.466687 where: bonds (distance) C4'-P energy: -28.972 bonds (distance) P-C4' energy: -30.221 flat angles C4'-P-C4' energy: -37.994 flat angles P-C4'-P energy: -25.279 tors. eta vs tors. theta energy: -52.000 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: 4 ===================================== Write number: 101 Temperature: 1.150000 Total energy: -433.426367 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -433.426367 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -433.426367 (E_RNA) where: Base-Base interactions energy: -250.801 where: short stacking energy: -107.671 Base-Backbone interact. energy: -0.976 local terms energy: -181.650260 where: bonds (distance) C4'-P energy: -38.251 bonds (distance) P-C4' energy: -45.367 flat angles C4'-P-C4' energy: -43.667 flat angles P-C4'-P energy: -21.676 tors. eta vs tors. theta energy: -32.689 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 101 Temperature: 1.200000 Total energy: -472.273756 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -472.273756 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -472.273756 (E_RNA) where: Base-Base interactions energy: -308.839 where: short stacking energy: -142.867 Base-Backbone interact. energy: 0.987 local terms energy: -164.422388 where: bonds (distance) C4'-P energy: -30.804 bonds (distance) P-C4' energy: -41.297 flat angles C4'-P-C4' energy: -29.418 flat angles P-C4'-P energy: -27.873 tors. eta vs tors. theta energy: -35.030 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: 6 ===================================== Write number: 101 Temperature: 1.250000 Total energy: -394.428014 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -394.428014 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -394.428014 (E_RNA) where: Base-Base interactions energy: -238.839 where: short stacking energy: -113.464 Base-Backbone interact. energy: -0.110 local terms energy: -155.478345 where: bonds (distance) C4'-P energy: -30.713 bonds (distance) P-C4' energy: -37.357 flat angles C4'-P-C4' energy: -38.665 flat angles P-C4'-P energy: -22.401 tors. eta vs tors. theta energy: -26.342 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: 9, replica: 5 ===================================== Write number: 101 Temperature: 1.300000 Total energy: -212.911746 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -212.911746 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -212.911746 (E_RNA) where: Base-Base interactions energy: -106.586 where: short stacking energy: -79.249 Base-Backbone interact. energy: -0.037 local terms energy: -106.288755 where: bonds (distance) C4'-P energy: -31.822 bonds (distance) P-C4' energy: -29.739 flat angles C4'-P-C4' energy: -18.039 flat angles P-C4'-P energy: -20.440 tors. eta vs tors. theta energy: -6.249 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 101 Temperature: 1.350000 Total energy: -210.907507 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -210.907507 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -210.907507 (E_RNA) where: Base-Base interactions energy: -96.482 where: short stacking energy: -69.331 Base-Backbone interact. energy: -1.144 local terms energy: -113.281859 where: bonds (distance) C4'-P energy: -35.087 bonds (distance) P-C4' energy: -41.568 flat angles C4'-P-C4' energy: -21.360 flat angles P-C4'-P energy: -17.251 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: 1, replica: 3 ===================================== Write number: 102 Temperature: 0.900000 Total energy: -695.402300 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -695.402300 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -695.402300 (E_RNA) where: Base-Base interactions energy: -468.482 where: short stacking energy: -200.695 Base-Backbone interact. energy: -1.407 local terms energy: -225.512855 where: bonds (distance) C4'-P energy: -44.457 bonds (distance) P-C4' energy: -42.628 flat angles C4'-P-C4' energy: -42.707 flat angles P-C4'-P energy: -30.796 tors. eta vs tors. theta energy: -64.924 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 102 Temperature: 0.950000 Total energy: -676.174077 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -676.174077 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -676.174077 (E_RNA) where: Base-Base interactions energy: -449.525 where: short stacking energy: -204.000 Base-Backbone interact. energy: -0.856 local terms energy: -225.792621 where: bonds (distance) C4'-P energy: -43.242 bonds (distance) P-C4' energy: -39.227 flat angles C4'-P-C4' energy: -46.814 flat angles P-C4'-P energy: -30.902 tors. eta vs tors. theta energy: -65.608 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 102 Temperature: 1.000000 Total energy: -645.195882 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -645.195882 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -645.195882 (E_RNA) where: Base-Base interactions energy: -455.029 where: short stacking energy: -187.959 Base-Backbone interact. energy: 2.308 local terms energy: -192.474479 where: bonds (distance) C4'-P energy: -32.942 bonds (distance) P-C4' energy: -44.408 flat angles C4'-P-C4' energy: -46.121 flat angles P-C4'-P energy: -23.244 tors. eta vs tors. theta energy: -45.760 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: 4, replica: 9 ===================================== Write number: 102 Temperature: 1.050000 Total energy: -562.701455 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.701455 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.701455 (E_RNA) where: Base-Base interactions energy: -369.180 where: short stacking energy: -155.279 Base-Backbone interact. energy: -1.289 local terms energy: -192.232530 where: bonds (distance) C4'-P energy: -36.656 bonds (distance) P-C4' energy: -42.276 flat angles C4'-P-C4' energy: -40.281 flat angles P-C4'-P energy: -28.678 tors. eta vs tors. theta energy: -44.341 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 102 Temperature: 1.100000 Total energy: -504.245942 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.245942 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.245942 (E_RNA) where: Base-Base interactions energy: -319.327 where: short stacking energy: -140.511 Base-Backbone interact. energy: -0.326 local terms energy: -184.593020 where: bonds (distance) C4'-P energy: -24.661 bonds (distance) P-C4' energy: -38.313 flat angles C4'-P-C4' energy: -50.302 flat angles P-C4'-P energy: -32.692 tors. eta vs tors. theta energy: -38.625 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 102 Temperature: 1.150000 Total energy: -446.720321 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -446.720321 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -446.720321 (E_RNA) where: Base-Base interactions energy: -279.334 where: short stacking energy: -126.297 Base-Backbone interact. energy: -0.448 local terms energy: -166.938594 where: bonds (distance) C4'-P energy: -41.662 bonds (distance) P-C4' energy: -32.189 flat angles C4'-P-C4' energy: -44.736 flat angles P-C4'-P energy: -22.679 tors. eta vs tors. theta energy: -25.673 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 102 Temperature: 1.200000 Total energy: -459.525640 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -459.525640 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -459.525640 (E_RNA) where: Base-Base interactions energy: -294.033 where: short stacking energy: -149.180 Base-Backbone interact. energy: -0.315 local terms energy: -165.178046 where: bonds (distance) C4'-P energy: -35.644 bonds (distance) P-C4' energy: -27.869 flat angles C4'-P-C4' energy: -38.902 flat angles P-C4'-P energy: -22.077 tors. eta vs tors. theta energy: -40.686 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: 6 ===================================== Write number: 102 Temperature: 1.250000 Total energy: -419.721875 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -419.721875 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -419.721875 (E_RNA) where: Base-Base interactions energy: -267.240 where: short stacking energy: -117.771 Base-Backbone interact. energy: 1.945 local terms energy: -154.426812 where: bonds (distance) C4'-P energy: -35.348 bonds (distance) P-C4' energy: -40.576 flat angles C4'-P-C4' energy: -33.652 flat angles P-C4'-P energy: -15.878 tors. eta vs tors. theta energy: -28.973 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: 10 ===================================== Write number: 102 Temperature: 1.300000 Total energy: -198.774061 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -198.774061 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -198.774061 (E_RNA) where: Base-Base interactions energy: -88.581 where: short stacking energy: -67.201 Base-Backbone interact. energy: -1.116 local terms energy: -109.076751 where: bonds (distance) C4'-P energy: -25.645 bonds (distance) P-C4' energy: -35.795 flat angles C4'-P-C4' energy: -29.460 flat angles P-C4'-P energy: -16.342 tors. eta vs tors. theta energy: -1.834 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: 102 Temperature: 1.350000 Total energy: -193.636922 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -193.636922 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -193.636922 (E_RNA) where: Base-Base interactions energy: -91.542 where: short stacking energy: -52.828 Base-Backbone interact. energy: 0.470 local terms energy: -102.564600 where: bonds (distance) C4'-P energy: -29.810 bonds (distance) P-C4' energy: -44.581 flat angles C4'-P-C4' energy: -26.943 flat angles P-C4'-P energy: -16.349 tors. eta vs tors. theta energy: 15.119 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 103 Temperature: 0.900000 Total energy: -696.937158 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -696.937158 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -696.937158 (E_RNA) where: Base-Base interactions energy: -477.870 where: short stacking energy: -200.781 Base-Backbone interact. energy: -0.047 local terms energy: -219.020114 where: bonds (distance) C4'-P energy: -40.181 bonds (distance) P-C4' energy: -42.544 flat angles C4'-P-C4' energy: -45.314 flat angles P-C4'-P energy: -28.533 tors. eta vs tors. theta energy: -62.448 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: 7 ===================================== Write number: 103 Temperature: 0.950000 Total energy: -670.290491 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -670.290491 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -670.290491 (E_RNA) where: Base-Base interactions energy: -440.002 where: short stacking energy: -211.302 Base-Backbone interact. energy: -0.551 local terms energy: -229.737748 where: bonds (distance) C4'-P energy: -41.007 bonds (distance) P-C4' energy: -46.095 flat angles C4'-P-C4' energy: -46.810 flat angles P-C4'-P energy: -34.438 tors. eta vs tors. theta energy: -61.388 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 103 Temperature: 1.000000 Total energy: -630.546152 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -630.546152 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -630.546152 (E_RNA) where: Base-Base interactions energy: -437.928 where: short stacking energy: -185.855 Base-Backbone interact. energy: 0.788 local terms energy: -193.406030 where: bonds (distance) C4'-P energy: -38.022 bonds (distance) P-C4' energy: -39.917 flat angles C4'-P-C4' energy: -44.095 flat angles P-C4'-P energy: -18.531 tors. eta vs tors. theta energy: -52.840 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: 9 ===================================== Write number: 103 Temperature: 1.050000 Total energy: -525.481328 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.481328 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.481328 (E_RNA) where: Base-Base interactions energy: -346.914 where: short stacking energy: -158.859 Base-Backbone interact. energy: 0.477 local terms energy: -179.044223 where: bonds (distance) C4'-P energy: -32.365 bonds (distance) P-C4' energy: -28.264 flat angles C4'-P-C4' energy: -47.930 flat angles P-C4'-P energy: -29.638 tors. eta vs tors. theta energy: -40.846 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 103 Temperature: 1.100000 Total energy: -515.973133 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.973133 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.973133 (E_RNA) where: Base-Base interactions energy: -357.864 where: short stacking energy: -151.942 Base-Backbone interact. energy: -0.668 local terms energy: -157.441112 where: bonds (distance) C4'-P energy: -33.836 bonds (distance) P-C4' energy: -30.772 flat angles C4'-P-C4' energy: -32.720 flat angles P-C4'-P energy: -26.713 tors. eta vs tors. theta energy: -33.401 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 103 Temperature: 1.150000 Total energy: -484.393139 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -484.393139 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -484.393139 (E_RNA) where: Base-Base interactions energy: -316.431 where: short stacking energy: -156.185 Base-Backbone interact. energy: -0.590 local terms energy: -167.372174 where: bonds (distance) C4'-P energy: -34.895 bonds (distance) P-C4' energy: -33.735 flat angles C4'-P-C4' energy: -38.387 flat angles P-C4'-P energy: -24.726 tors. eta vs tors. theta energy: -35.629 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 103 Temperature: 1.200000 Total energy: -397.064324 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -397.064324 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -397.064324 (E_RNA) where: Base-Base interactions energy: -235.280 where: short stacking energy: -106.229 Base-Backbone interact. energy: -1.745 local terms energy: -160.039590 where: bonds (distance) C4'-P energy: -38.438 bonds (distance) P-C4' energy: -41.543 flat angles C4'-P-C4' energy: -32.944 flat angles P-C4'-P energy: -21.161 tors. eta vs tors. theta energy: -25.953 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: 8, replica: 6 ===================================== Write number: 103 Temperature: 1.250000 Total energy: -433.327261 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -433.327261 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -433.327261 (E_RNA) where: Base-Base interactions energy: -270.095 where: short stacking energy: -129.947 Base-Backbone interact. energy: -1.498 local terms energy: -161.734341 where: bonds (distance) C4'-P energy: -38.349 bonds (distance) P-C4' energy: -28.704 flat angles C4'-P-C4' energy: -38.956 flat angles P-C4'-P energy: -24.497 tors. eta vs tors. theta energy: -31.229 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: 9, replica: 10 ===================================== Write number: 103 Temperature: 1.300000 Total energy: -192.082884 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -192.082884 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -192.082884 (E_RNA) where: Base-Base interactions energy: -69.895 where: short stacking energy: -67.992 Base-Backbone interact. energy: 0.817 local terms energy: -123.004275 where: bonds (distance) C4'-P energy: -29.979 bonds (distance) P-C4' energy: -40.148 flat angles C4'-P-C4' energy: -25.374 flat angles P-C4'-P energy: -26.453 tors. eta vs tors. theta energy: -1.050 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: 103 Temperature: 1.350000 Total energy: -181.562016 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -181.562016 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -181.562016 (E_RNA) where: Base-Base interactions energy: -66.405 where: short stacking energy: -53.944 Base-Backbone interact. energy: -0.539 local terms energy: -114.618608 where: bonds (distance) C4'-P energy: -29.539 bonds (distance) P-C4' energy: -36.322 flat angles C4'-P-C4' energy: -33.839 flat angles P-C4'-P energy: -15.571 tors. eta vs tors. theta energy: 0.653 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 104 Temperature: 0.900000 Total energy: -705.311817 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -705.311817 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -705.311817 (E_RNA) where: Base-Base interactions energy: -483.811 where: short stacking energy: -195.185 Base-Backbone interact. energy: -0.455 local terms energy: -221.045948 where: bonds (distance) C4'-P energy: -37.431 bonds (distance) P-C4' energy: -42.431 flat angles C4'-P-C4' energy: -48.184 flat angles P-C4'-P energy: -24.593 tors. eta vs tors. theta energy: -68.407 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 104 Temperature: 0.950000 Total energy: -649.924973 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -649.924973 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -649.924973 (E_RNA) where: Base-Base interactions energy: -431.772 where: short stacking energy: -192.448 Base-Backbone interact. energy: -0.306 local terms energy: -217.847345 where: bonds (distance) C4'-P energy: -42.424 bonds (distance) P-C4' energy: -44.645 flat angles C4'-P-C4' energy: -44.285 flat angles P-C4'-P energy: -27.708 tors. eta vs tors. theta energy: -58.785 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 104 Temperature: 1.000000 Total energy: -633.389961 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -633.389961 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -633.389961 (E_RNA) where: Base-Base interactions energy: -441.530 where: short stacking energy: -178.719 Base-Backbone interact. energy: 0.386 local terms energy: -192.246160 where: bonds (distance) C4'-P energy: -41.768 bonds (distance) P-C4' energy: -33.366 flat angles C4'-P-C4' energy: -38.005 flat angles P-C4'-P energy: -35.862 tors. eta vs tors. theta energy: -43.245 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 104 Temperature: 1.050000 Total energy: -546.477366 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.477366 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.477366 (E_RNA) where: Base-Base interactions energy: -361.398 where: short stacking energy: -160.292 Base-Backbone interact. energy: -0.339 local terms energy: -184.740176 where: bonds (distance) C4'-P energy: -33.620 bonds (distance) P-C4' energy: -42.264 flat angles C4'-P-C4' energy: -40.596 flat angles P-C4'-P energy: -25.391 tors. eta vs tors. theta energy: -42.869 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 104 Temperature: 1.100000 Total energy: -521.731764 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.731764 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.731764 (E_RNA) where: Base-Base interactions energy: -341.000 where: short stacking energy: -158.162 Base-Backbone interact. energy: 0.204 local terms energy: -180.935528 where: bonds (distance) C4'-P energy: -33.513 bonds (distance) P-C4' energy: -34.473 flat angles C4'-P-C4' energy: -41.203 flat angles P-C4'-P energy: -23.695 tors. eta vs tors. theta energy: -48.051 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 104 Temperature: 1.150000 Total energy: -481.936733 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -481.936733 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -481.936733 (E_RNA) where: Base-Base interactions energy: -315.904 where: short stacking energy: -143.335 Base-Backbone interact. energy: -0.905 local terms energy: -165.127853 where: bonds (distance) C4'-P energy: -41.002 bonds (distance) P-C4' energy: -28.495 flat angles C4'-P-C4' energy: -37.770 flat angles P-C4'-P energy: -23.480 tors. eta vs tors. theta energy: -34.382 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 104 Temperature: 1.200000 Total energy: -441.279817 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -441.279817 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -441.279817 (E_RNA) where: Base-Base interactions energy: -289.055 where: short stacking energy: -149.003 Base-Backbone interact. energy: -0.134 local terms energy: -152.090770 where: bonds (distance) C4'-P energy: -24.457 bonds (distance) P-C4' energy: -37.859 flat angles C4'-P-C4' energy: -39.748 flat angles P-C4'-P energy: -21.089 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: 8, replica: 4 ===================================== Write number: 104 Temperature: 1.250000 Total energy: -411.667034 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -411.667034 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -411.667034 (E_RNA) where: Base-Base interactions energy: -242.118 where: short stacking energy: -107.620 Base-Backbone interact. energy: -0.336 local terms energy: -169.212773 where: bonds (distance) C4'-P energy: -35.309 bonds (distance) P-C4' energy: -36.056 flat angles C4'-P-C4' energy: -37.692 flat angles P-C4'-P energy: -28.582 tors. eta vs tors. theta energy: -31.574 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: 9, replica: 5 ===================================== Write number: 104 Temperature: 1.300000 Total energy: -200.172978 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -200.172978 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -200.172978 (E_RNA) where: Base-Base interactions energy: -69.974 where: short stacking energy: -59.103 Base-Backbone interact. energy: -2.474 local terms energy: -127.725183 where: bonds (distance) C4'-P energy: -26.410 bonds (distance) P-C4' energy: -45.429 flat angles C4'-P-C4' energy: -33.861 flat angles P-C4'-P energy: -22.113 tors. eta vs tors. theta energy: 0.089 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: 10 ===================================== Write number: 104 Temperature: 1.350000 Total energy: -180.632256 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -180.632256 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -180.632256 (E_RNA) where: Base-Base interactions energy: -59.000 where: short stacking energy: -55.168 Base-Backbone interact. energy: -0.557 local terms energy: -121.075561 where: bonds (distance) C4'-P energy: -36.741 bonds (distance) P-C4' energy: -37.212 flat angles C4'-P-C4' energy: -25.816 flat angles P-C4'-P energy: -21.006 tors. eta vs tors. theta energy: -0.300 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 105 Temperature: 0.900000 Total energy: -710.236469 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -710.236469 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -710.236469 (E_RNA) where: Base-Base interactions energy: -473.969 where: short stacking energy: -199.708 Base-Backbone interact. energy: -0.264 local terms energy: -236.003355 where: bonds (distance) C4'-P energy: -39.589 bonds (distance) P-C4' energy: -48.118 flat angles C4'-P-C4' energy: -46.039 flat angles P-C4'-P energy: -34.480 tors. eta vs tors. theta energy: -67.777 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 105 Temperature: 0.950000 Total energy: -657.307144 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -657.307144 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -657.307144 (E_RNA) where: Base-Base interactions energy: -428.233 where: short stacking energy: -203.660 Base-Backbone interact. energy: -0.426 local terms energy: -228.647925 where: bonds (distance) C4'-P energy: -46.238 bonds (distance) P-C4' energy: -39.768 flat angles C4'-P-C4' energy: -47.082 flat angles P-C4'-P energy: -34.304 tors. eta vs tors. theta energy: -61.256 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: 3, replica: 1 ===================================== Write number: 105 Temperature: 1.000000 Total energy: -623.129500 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -623.129500 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -623.129500 (E_RNA) where: Base-Base interactions energy: -422.963 where: short stacking energy: -168.894 Base-Backbone interact. energy: -0.348 local terms energy: -199.818690 where: bonds (distance) C4'-P energy: -42.957 bonds (distance) P-C4' energy: -37.232 flat angles C4'-P-C4' energy: -44.530 flat angles P-C4'-P energy: -29.856 tors. eta vs tors. theta energy: -45.243 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 105 Temperature: 1.050000 Total energy: -563.912922 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.912922 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.912922 (E_RNA) where: Base-Base interactions energy: -369.098 where: short stacking energy: -155.650 Base-Backbone interact. energy: -1.167 local terms energy: -193.648283 where: bonds (distance) C4'-P energy: -38.844 bonds (distance) P-C4' energy: -33.983 flat angles C4'-P-C4' energy: -41.501 flat angles P-C4'-P energy: -29.688 tors. eta vs tors. theta energy: -49.632 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: 9 ===================================== Write number: 105 Temperature: 1.100000 Total energy: -516.563482 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.563482 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.563482 (E_RNA) where: Base-Base interactions energy: -336.843 where: short stacking energy: -147.389 Base-Backbone interact. energy: 1.037 local terms energy: -180.757968 where: bonds (distance) C4'-P energy: -43.043 bonds (distance) P-C4' energy: -34.700 flat angles C4'-P-C4' energy: -43.333 flat angles P-C4'-P energy: -21.087 tors. eta vs tors. theta energy: -38.595 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 105 Temperature: 1.150000 Total energy: -516.164973 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.164973 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.164973 (E_RNA) where: Base-Base interactions energy: -334.319 where: short stacking energy: -148.353 Base-Backbone interact. energy: -0.383 local terms energy: -181.463132 where: bonds (distance) C4'-P energy: -35.662 bonds (distance) P-C4' energy: -42.399 flat angles C4'-P-C4' energy: -40.377 flat angles P-C4'-P energy: -17.221 tors. eta vs tors. theta energy: -45.804 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: 7, replica: 6 ===================================== Write number: 105 Temperature: 1.200000 Total energy: -507.977929 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -507.977929 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.977929 (E_RNA) where: Base-Base interactions energy: -330.821 where: short stacking energy: -148.961 Base-Backbone interact. energy: 1.669 local terms energy: -178.825966 where: bonds (distance) C4'-P energy: -39.415 bonds (distance) P-C4' energy: -44.510 flat angles C4'-P-C4' energy: -35.229 flat angles P-C4'-P energy: -25.187 tors. eta vs tors. theta energy: -34.486 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 105 Temperature: 1.250000 Total energy: -424.235863 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -424.235863 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -424.235863 (E_RNA) where: Base-Base interactions energy: -251.525 where: short stacking energy: -124.671 Base-Backbone interact. energy: -0.666 local terms energy: -172.044357 where: bonds (distance) C4'-P energy: -33.814 bonds (distance) P-C4' energy: -41.736 flat angles C4'-P-C4' energy: -36.707 flat angles P-C4'-P energy: -29.973 tors. eta vs tors. theta energy: -29.815 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: 9, replica: 5 ===================================== Write number: 105 Temperature: 1.300000 Total energy: -183.744289 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -183.744289 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -183.744289 (E_RNA) where: Base-Base interactions energy: -63.590 where: short stacking energy: -62.360 Base-Backbone interact. energy: -0.750 local terms energy: -119.404377 where: bonds (distance) C4'-P energy: -41.195 bonds (distance) P-C4' energy: -34.293 flat angles C4'-P-C4' energy: -29.109 flat angles P-C4'-P energy: -11.839 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: 10 ===================================== Write number: 105 Temperature: 1.350000 Total energy: -179.801190 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -179.801190 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -179.801190 (E_RNA) where: Base-Base interactions energy: -65.300 where: short stacking energy: -54.237 Base-Backbone interact. energy: 0.136 local terms energy: -114.637294 where: bonds (distance) C4'-P energy: -30.499 bonds (distance) P-C4' energy: -29.640 flat angles C4'-P-C4' energy: -30.032 flat angles P-C4'-P energy: -20.505 tors. eta vs tors. theta energy: -3.961 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 106 Temperature: 0.900000 Total energy: -709.631976 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -709.631976 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -709.631976 (E_RNA) where: Base-Base interactions energy: -489.314 where: short stacking energy: -215.776 Base-Backbone interact. energy: -1.001 local terms energy: -219.317125 where: bonds (distance) C4'-P energy: -41.225 bonds (distance) P-C4' energy: -40.968 flat angles C4'-P-C4' energy: -44.326 flat angles P-C4'-P energy: -32.932 tors. eta vs tors. theta energy: -59.866 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: 7 ===================================== Write number: 106 Temperature: 0.950000 Total energy: -653.162278 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -653.162278 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -653.162278 (E_RNA) where: Base-Base interactions energy: -447.656 where: short stacking energy: -195.825 Base-Backbone interact. energy: 1.402 local terms energy: -206.908523 where: bonds (distance) C4'-P energy: -39.800 bonds (distance) P-C4' energy: -42.366 flat angles C4'-P-C4' energy: -44.960 flat angles P-C4'-P energy: -21.818 tors. eta vs tors. theta energy: -57.963 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 106 Temperature: 1.000000 Total energy: -625.900369 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -625.900369 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -625.900369 (E_RNA) where: Base-Base interactions energy: -443.784 where: short stacking energy: -180.313 Base-Backbone interact. energy: -0.920 local terms energy: -181.196234 where: bonds (distance) C4'-P energy: -35.694 bonds (distance) P-C4' energy: -38.210 flat angles C4'-P-C4' energy: -35.381 flat angles P-C4'-P energy: -28.033 tors. eta vs tors. theta energy: -43.878 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 106 Temperature: 1.050000 Total energy: -535.264778 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.264778 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.264778 (E_RNA) where: Base-Base interactions energy: -368.449 where: short stacking energy: -142.418 Base-Backbone interact. energy: -0.492 local terms energy: -166.323588 where: bonds (distance) C4'-P energy: -32.381 bonds (distance) P-C4' energy: -35.959 flat angles C4'-P-C4' energy: -39.917 flat angles P-C4'-P energy: -21.895 tors. eta vs tors. theta energy: -36.171 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: 8 ===================================== Write number: 106 Temperature: 1.100000 Total energy: -515.874960 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.874960 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.874960 (E_RNA) where: Base-Base interactions energy: -337.962 where: short stacking energy: -156.626 Base-Backbone interact. energy: 3.914 local terms energy: -181.827514 where: bonds (distance) C4'-P energy: -34.998 bonds (distance) P-C4' energy: -36.015 flat angles C4'-P-C4' energy: -42.540 flat angles P-C4'-P energy: -21.838 tors. eta vs tors. theta energy: -46.436 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: 9 ===================================== Write number: 106 Temperature: 1.150000 Total energy: -492.676053 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -492.676053 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -492.676053 (E_RNA) where: Base-Base interactions energy: -329.493 where: short stacking energy: -135.784 Base-Backbone interact. energy: -2.375 local terms energy: -160.807902 where: bonds (distance) C4'-P energy: -36.582 bonds (distance) P-C4' energy: -40.501 flat angles C4'-P-C4' energy: -41.425 flat angles P-C4'-P energy: -15.206 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: 7, replica: 6 ===================================== Write number: 106 Temperature: 1.200000 Total energy: -514.095974 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.095974 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.095974 (E_RNA) where: Base-Base interactions energy: -337.858 where: short stacking energy: -159.403 Base-Backbone interact. energy: 0.437 local terms energy: -176.675654 where: bonds (distance) C4'-P energy: -36.156 bonds (distance) P-C4' energy: -43.904 flat angles C4'-P-C4' energy: -31.470 flat angles P-C4'-P energy: -25.915 tors. eta vs tors. theta energy: -39.231 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 106 Temperature: 1.250000 Total energy: -411.985668 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -411.985668 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -411.985668 (E_RNA) where: Base-Base interactions energy: -261.732 where: short stacking energy: -116.210 Base-Backbone interact. energy: 0.225 local terms energy: -150.479035 where: bonds (distance) C4'-P energy: -38.903 bonds (distance) P-C4' energy: -28.369 flat angles C4'-P-C4' energy: -34.360 flat angles P-C4'-P energy: -29.291 tors. eta vs tors. theta energy: -19.556 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: 5 ===================================== Write number: 106 Temperature: 1.300000 Total energy: -199.813448 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -199.813448 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -199.813448 (E_RNA) where: Base-Base interactions energy: -72.575 where: short stacking energy: -47.061 Base-Backbone interact. energy: 1.563 local terms energy: -128.801795 where: bonds (distance) C4'-P energy: -33.574 bonds (distance) P-C4' energy: -41.846 flat angles C4'-P-C4' energy: -42.257 flat angles P-C4'-P energy: -12.047 tors. eta vs tors. theta energy: 0.922 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: 10, replica: 10 ===================================== Write number: 106 Temperature: 1.350000 Total energy: -185.798230 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -185.798230 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -185.798230 (E_RNA) where: Base-Base interactions energy: -75.482 where: short stacking energy: -63.788 Base-Backbone interact. energy: 0.432 local terms energy: -110.748053 where: bonds (distance) C4'-P energy: -28.294 bonds (distance) P-C4' energy: -39.600 flat angles C4'-P-C4' energy: -28.280 flat angles P-C4'-P energy: -17.995 tors. eta vs tors. theta energy: 3.421 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 107 Temperature: 0.900000 Total energy: -708.445149 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -708.445149 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -708.445149 (E_RNA) where: Base-Base interactions energy: -485.367 where: short stacking energy: -211.424 Base-Backbone interact. energy: -1.402 local terms energy: -221.675698 where: bonds (distance) C4'-P energy: -39.113 bonds (distance) P-C4' energy: -44.339 flat angles C4'-P-C4' energy: -45.383 flat angles P-C4'-P energy: -30.317 tors. eta vs tors. theta energy: -62.523 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 107 Temperature: 0.950000 Total energy: -655.665175 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -655.665175 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -655.665175 (E_RNA) where: Base-Base interactions energy: -432.857 where: short stacking energy: -195.351 Base-Backbone interact. energy: -0.221 local terms energy: -222.586518 where: bonds (distance) C4'-P energy: -43.346 bonds (distance) P-C4' energy: -42.911 flat angles C4'-P-C4' energy: -44.665 flat angles P-C4'-P energy: -29.202 tors. eta vs tors. theta energy: -62.463 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 107 Temperature: 1.000000 Total energy: -630.735515 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -630.735515 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -630.735515 (E_RNA) where: Base-Base interactions energy: -440.894 where: short stacking energy: -179.777 Base-Backbone interact. energy: 0.720 local terms energy: -190.561831 where: bonds (distance) C4'-P energy: -42.045 bonds (distance) P-C4' energy: -43.039 flat angles C4'-P-C4' energy: -38.672 flat angles P-C4'-P energy: -23.553 tors. eta vs tors. theta energy: -43.253 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: 2 ===================================== Write number: 107 Temperature: 1.050000 Total energy: -551.370157 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.370157 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.370157 (E_RNA) where: Base-Base interactions energy: -375.296 where: short stacking energy: -151.699 Base-Backbone interact. energy: -0.513 local terms energy: -175.561207 where: bonds (distance) C4'-P energy: -38.958 bonds (distance) P-C4' energy: -39.777 flat angles C4'-P-C4' energy: -38.266 flat angles P-C4'-P energy: -18.191 tors. eta vs tors. theta energy: -40.369 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: 5, replica: 8 ===================================== Write number: 107 Temperature: 1.100000 Total energy: -533.860875 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.860875 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.860875 (E_RNA) where: Base-Base interactions energy: -346.203 where: short stacking energy: -171.614 Base-Backbone interact. energy: -0.107 local terms energy: -187.550661 where: bonds (distance) C4'-P energy: -30.834 bonds (distance) P-C4' energy: -37.064 flat angles C4'-P-C4' energy: -42.403 flat angles P-C4'-P energy: -28.407 tors. eta vs tors. theta energy: -48.843 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 107 Temperature: 1.150000 Total energy: -498.890120 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -498.890120 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.890120 (E_RNA) where: Base-Base interactions energy: -328.588 where: short stacking energy: -133.364 Base-Backbone interact. energy: -1.049 local terms energy: -169.253902 where: bonds (distance) C4'-P energy: -43.153 bonds (distance) P-C4' energy: -30.487 flat angles C4'-P-C4' energy: -40.011 flat angles P-C4'-P energy: -23.825 tors. eta vs tors. theta energy: -31.777 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: 107 Temperature: 1.200000 Total energy: -469.588306 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -469.588306 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -469.588306 (E_RNA) where: Base-Base interactions energy: -303.766 where: short stacking energy: -138.028 Base-Backbone interact. energy: -0.525 local terms energy: -165.297114 where: bonds (distance) C4'-P energy: -34.406 bonds (distance) P-C4' energy: -34.770 flat angles C4'-P-C4' energy: -28.266 flat angles P-C4'-P energy: -31.095 tors. eta vs tors. theta energy: -36.759 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: 4 ===================================== Write number: 107 Temperature: 1.250000 Total energy: -418.862142 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -418.862142 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -418.862142 (E_RNA) where: Base-Base interactions energy: -261.827 where: short stacking energy: -131.432 Base-Backbone interact. energy: -0.665 local terms energy: -156.370173 where: bonds (distance) C4'-P energy: -32.834 bonds (distance) P-C4' energy: -33.522 flat angles C4'-P-C4' energy: -42.398 flat angles P-C4'-P energy: -21.988 tors. eta vs tors. theta energy: -25.628 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 107 Temperature: 1.300000 Total energy: -185.876108 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -185.876108 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -185.876108 (E_RNA) where: Base-Base interactions energy: -75.746 where: short stacking energy: -68.234 Base-Backbone interact. energy: 0.107 local terms energy: -110.237275 where: bonds (distance) C4'-P energy: -33.049 bonds (distance) P-C4' energy: -34.589 flat angles C4'-P-C4' energy: -26.431 flat angles P-C4'-P energy: -15.582 tors. eta vs tors. theta energy: -0.586 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 107 Temperature: 1.350000 Total energy: -189.580351 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -189.580351 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -189.580351 (E_RNA) where: Base-Base interactions energy: -78.046 where: short stacking energy: -63.773 Base-Backbone interact. energy: -1.031 local terms energy: -110.504053 where: bonds (distance) C4'-P energy: -28.789 bonds (distance) P-C4' energy: -30.903 flat angles C4'-P-C4' energy: -37.646 flat angles P-C4'-P energy: -14.524 tors. eta vs tors. theta energy: 1.357 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 108 Temperature: 0.900000 Total energy: -703.468171 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -703.468171 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -703.468171 (E_RNA) where: Base-Base interactions energy: -467.522 where: short stacking energy: -205.885 Base-Backbone interact. energy: -0.219 local terms energy: -235.727241 where: bonds (distance) C4'-P energy: -44.819 bonds (distance) P-C4' energy: -42.877 flat angles C4'-P-C4' energy: -47.442 flat angles P-C4'-P energy: -36.777 tors. eta vs tors. theta energy: -63.812 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 108 Temperature: 0.950000 Total energy: -655.475972 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -655.475972 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -655.475972 (E_RNA) where: Base-Base interactions energy: -445.083 where: short stacking energy: -206.916 Base-Backbone interact. energy: -0.244 local terms energy: -210.149072 where: bonds (distance) C4'-P energy: -38.584 bonds (distance) P-C4' energy: -45.094 flat angles C4'-P-C4' energy: -42.220 flat angles P-C4'-P energy: -24.903 tors. eta vs tors. theta energy: -59.348 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 108 Temperature: 1.000000 Total energy: -634.029673 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -634.029673 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -634.029673 (E_RNA) where: Base-Base interactions energy: -441.278 where: short stacking energy: -169.100 Base-Backbone interact. energy: -1.850 local terms energy: -190.902250 where: bonds (distance) C4'-P energy: -32.956 bonds (distance) P-C4' energy: -42.783 flat angles C4'-P-C4' energy: -43.909 flat angles P-C4'-P energy: -27.815 tors. eta vs tors. theta energy: -43.439 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 108 Temperature: 1.050000 Total energy: -565.414258 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.414258 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.414258 (E_RNA) where: Base-Base interactions energy: -373.543 where: short stacking energy: -153.568 Base-Backbone interact. energy: -1.378 local terms energy: -190.493265 where: bonds (distance) C4'-P energy: -40.277 bonds (distance) P-C4' energy: -38.117 flat angles C4'-P-C4' energy: -35.666 flat angles P-C4'-P energy: -25.809 tors. eta vs tors. theta energy: -50.624 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: 6 ===================================== Write number: 108 Temperature: 1.100000 Total energy: -543.219502 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.219502 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.219502 (E_RNA) where: Base-Base interactions energy: -341.098 where: short stacking energy: -150.643 Base-Backbone interact. energy: -1.847 local terms energy: -200.273759 where: bonds (distance) C4'-P energy: -42.509 bonds (distance) P-C4' energy: -43.453 flat angles C4'-P-C4' energy: -44.260 flat angles P-C4'-P energy: -26.848 tors. eta vs tors. theta energy: -43.204 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: 8 ===================================== Write number: 108 Temperature: 1.150000 Total energy: -501.490399 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -501.490399 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.490399 (E_RNA) where: Base-Base interactions energy: -329.335 where: short stacking energy: -162.277 Base-Backbone interact. energy: 0.582 local terms energy: -172.737946 where: bonds (distance) C4'-P energy: -29.106 bonds (distance) P-C4' energy: -30.078 flat angles C4'-P-C4' energy: -40.775 flat angles P-C4'-P energy: -24.141 tors. eta vs tors. theta energy: -48.637 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: 108 Temperature: 1.200000 Total energy: -428.854830 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -428.854830 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -428.854830 (E_RNA) where: Base-Base interactions energy: -277.339 where: short stacking energy: -129.113 Base-Backbone interact. energy: -1.260 local terms energy: -150.255642 where: bonds (distance) C4'-P energy: -33.917 bonds (distance) P-C4' energy: -30.425 flat angles C4'-P-C4' energy: -30.429 flat angles P-C4'-P energy: -23.868 tors. eta vs tors. theta energy: -31.616 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: 8, replica: 9 ===================================== Write number: 108 Temperature: 1.250000 Total energy: -458.694560 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -458.694560 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -458.694560 (E_RNA) where: Base-Base interactions energy: -316.630 where: short stacking energy: -137.963 Base-Backbone interact. energy: -1.189 local terms energy: -140.875283 where: bonds (distance) C4'-P energy: -28.669 bonds (distance) P-C4' energy: -32.155 flat angles C4'-P-C4' energy: -31.352 flat angles P-C4'-P energy: -22.722 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: 9, replica: 10 ===================================== Write number: 108 Temperature: 1.300000 Total energy: -190.665248 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -190.665248 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -190.665248 (E_RNA) where: Base-Base interactions energy: -66.384 where: short stacking energy: -60.502 Base-Backbone interact. energy: 2.166 local terms energy: -126.447658 where: bonds (distance) C4'-P energy: -39.476 bonds (distance) P-C4' energy: -35.680 flat angles C4'-P-C4' energy: -27.761 flat angles P-C4'-P energy: -24.409 tors. eta vs tors. theta energy: 0.878 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: 5 ===================================== Write number: 108 Temperature: 1.350000 Total energy: -187.084875 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -187.084875 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -187.084875 (E_RNA) where: Base-Base interactions energy: -74.032 where: short stacking energy: -66.037 Base-Backbone interact. energy: -0.309 local terms energy: -112.743098 where: bonds (distance) C4'-P energy: -30.877 bonds (distance) P-C4' energy: -32.731 flat angles C4'-P-C4' energy: -26.978 flat angles P-C4'-P energy: -25.016 tors. eta vs tors. theta energy: 2.858 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: 3 ===================================== Write number: 109 Temperature: 0.900000 Total energy: -688.537585 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -688.537585 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -688.537585 (E_RNA) where: Base-Base interactions energy: -467.054 where: short stacking energy: -192.447 Base-Backbone interact. energy: -1.157 local terms energy: -220.327187 where: bonds (distance) C4'-P energy: -41.330 bonds (distance) P-C4' energy: -40.528 flat angles C4'-P-C4' energy: -40.459 flat angles P-C4'-P energy: -30.858 tors. eta vs tors. theta energy: -67.152 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: 7 ===================================== Write number: 109 Temperature: 0.950000 Total energy: -650.933607 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -650.933607 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -650.933607 (E_RNA) where: Base-Base interactions energy: -425.797 where: short stacking energy: -187.624 Base-Backbone interact. energy: -0.704 local terms energy: -224.432632 where: bonds (distance) C4'-P energy: -41.002 bonds (distance) P-C4' energy: -41.354 flat angles C4'-P-C4' energy: -49.765 flat angles P-C4'-P energy: -30.418 tors. eta vs tors. theta energy: -61.894 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 109 Temperature: 1.000000 Total energy: -649.464944 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -649.464944 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -649.464944 (E_RNA) where: Base-Base interactions energy: -458.967 where: short stacking energy: -182.933 Base-Backbone interact. energy: 2.822 local terms energy: -193.320687 where: bonds (distance) C4'-P energy: -37.212 bonds (distance) P-C4' energy: -42.026 flat angles C4'-P-C4' energy: -41.406 flat angles P-C4'-P energy: -32.757 tors. eta vs tors. theta energy: -39.920 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: 2 ===================================== Write number: 109 Temperature: 1.050000 Total energy: -596.456430 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.456430 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.456430 (E_RNA) where: Base-Base interactions energy: -404.926 where: short stacking energy: -176.067 Base-Backbone interact. energy: -0.267 local terms energy: -191.263387 where: bonds (distance) C4'-P energy: -35.639 bonds (distance) P-C4' energy: -41.201 flat angles C4'-P-C4' energy: -39.532 flat angles P-C4'-P energy: -18.425 tors. eta vs tors. theta energy: -56.467 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 109 Temperature: 1.100000 Total energy: -515.175255 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.175255 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.175255 (E_RNA) where: Base-Base interactions energy: -345.074 where: short stacking energy: -155.001 Base-Backbone interact. energy: -0.779 local terms energy: -169.322700 where: bonds (distance) C4'-P energy: -22.116 bonds (distance) P-C4' energy: -38.629 flat angles C4'-P-C4' energy: -44.293 flat angles P-C4'-P energy: -25.092 tors. eta vs tors. theta energy: -39.193 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: 4 ===================================== Write number: 109 Temperature: 1.150000 Total energy: -467.855905 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -467.855905 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -467.855905 (E_RNA) where: Base-Base interactions energy: -320.453 where: short stacking energy: -131.838 Base-Backbone interact. energy: 0.090 local terms energy: -147.492338 where: bonds (distance) C4'-P energy: -32.098 bonds (distance) P-C4' energy: -37.000 flat angles C4'-P-C4' energy: -34.575 flat angles P-C4'-P energy: -16.266 tors. eta vs tors. theta energy: -27.553 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 109 Temperature: 1.200000 Total energy: -498.242326 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -498.242326 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.242326 (E_RNA) where: Base-Base interactions energy: -318.270 where: short stacking energy: -136.384 Base-Backbone interact. energy: 0.051 local terms energy: -180.022782 where: bonds (distance) C4'-P energy: -34.562 bonds (distance) P-C4' energy: -41.699 flat angles C4'-P-C4' energy: -41.650 flat angles P-C4'-P energy: -25.732 tors. eta vs tors. theta energy: -36.380 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: 8, replica: 9 ===================================== Write number: 109 Temperature: 1.250000 Total energy: -441.515497 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -441.515497 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -441.515497 (E_RNA) where: Base-Base interactions energy: -280.093 where: short stacking energy: -109.514 Base-Backbone interact. energy: -1.949 local terms energy: -159.473043 where: bonds (distance) C4'-P energy: -35.186 bonds (distance) P-C4' energy: -40.611 flat angles C4'-P-C4' energy: -34.445 flat angles P-C4'-P energy: -25.098 tors. eta vs tors. theta energy: -24.133 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 109 Temperature: 1.300000 Total energy: -194.189820 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -194.189820 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -194.189820 (E_RNA) where: Base-Base interactions energy: -69.411 where: short stacking energy: -62.364 Base-Backbone interact. energy: -0.445 local terms energy: -124.334210 where: bonds (distance) C4'-P energy: -24.603 bonds (distance) P-C4' energy: -38.367 flat angles C4'-P-C4' energy: -34.532 flat angles P-C4'-P energy: -21.123 tors. eta vs tors. theta energy: -5.710 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: 10, replica: 5 ===================================== Write number: 109 Temperature: 1.350000 Total energy: -182.716253 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -182.716253 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -182.716253 (E_RNA) where: Base-Base interactions energy: -69.443 where: short stacking energy: -46.705 Base-Backbone interact. energy: 3.219 local terms energy: -116.492037 where: bonds (distance) C4'-P energy: -35.793 bonds (distance) P-C4' energy: -32.218 flat angles C4'-P-C4' energy: -34.031 flat angles P-C4'-P energy: -15.310 tors. eta vs tors. theta energy: 0.861 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 110 Temperature: 0.900000 Total energy: -683.403290 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -683.403290 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -683.403290 (E_RNA) where: Base-Base interactions energy: -460.767 where: short stacking energy: -201.278 Base-Backbone interact. energy: -0.763 local terms energy: -221.873362 where: bonds (distance) C4'-P energy: -42.915 bonds (distance) P-C4' energy: -41.210 flat angles C4'-P-C4' energy: -42.456 flat angles P-C4'-P energy: -30.189 tors. eta vs tors. theta energy: -65.103 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 110 Temperature: 0.950000 Total energy: -660.100836 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -660.100836 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -660.100836 (E_RNA) where: Base-Base interactions energy: -446.420 where: short stacking energy: -201.522 Base-Backbone interact. energy: -0.565 local terms energy: -213.116282 where: bonds (distance) C4'-P energy: -40.079 bonds (distance) P-C4' energy: -43.306 flat angles C4'-P-C4' energy: -41.631 flat angles P-C4'-P energy: -32.256 tors. eta vs tors. theta energy: -55.845 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: 3, replica: 1 ===================================== Write number: 110 Temperature: 1.000000 Total energy: -648.394767 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -648.394767 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -648.394767 (E_RNA) where: Base-Base interactions energy: -451.073 where: short stacking energy: -171.337 Base-Backbone interact. energy: -0.572 local terms energy: -196.750161 where: bonds (distance) C4'-P energy: -34.399 bonds (distance) P-C4' energy: -46.934 flat angles C4'-P-C4' energy: -38.982 flat angles P-C4'-P energy: -31.551 tors. eta vs tors. theta energy: -44.884 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 110 Temperature: 1.050000 Total energy: -613.203280 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -613.203280 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -613.203280 (E_RNA) where: Base-Base interactions energy: -398.266 where: short stacking energy: -184.741 Base-Backbone interact. energy: -0.540 local terms energy: -214.396711 where: bonds (distance) C4'-P energy: -47.636 bonds (distance) P-C4' energy: -46.647 flat angles C4'-P-C4' energy: -40.024 flat angles P-C4'-P energy: -24.139 tors. eta vs tors. theta energy: -55.951 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: 110 Temperature: 1.100000 Total energy: -533.668634 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.668634 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.668634 (E_RNA) where: Base-Base interactions energy: -353.480 where: short stacking energy: -170.061 Base-Backbone interact. energy: -0.324 local terms energy: -179.864411 where: bonds (distance) C4'-P energy: -40.057 bonds (distance) P-C4' energy: -32.801 flat angles C4'-P-C4' energy: -37.633 flat angles P-C4'-P energy: -27.520 tors. eta vs tors. theta energy: -41.853 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: 4 ===================================== Write number: 110 Temperature: 1.150000 Total energy: -483.461632 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -483.461632 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -483.461632 (E_RNA) where: Base-Base interactions energy: -295.029 where: short stacking energy: -151.243 Base-Backbone interact. energy: -0.198 local terms energy: -188.233806 where: bonds (distance) C4'-P energy: -33.476 bonds (distance) P-C4' energy: -42.414 flat angles C4'-P-C4' energy: -43.224 flat angles P-C4'-P energy: -27.792 tors. eta vs tors. theta energy: -41.328 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 110 Temperature: 1.200000 Total energy: -501.726008 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -501.726008 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.726008 (E_RNA) where: Base-Base interactions energy: -339.750 where: short stacking energy: -159.401 Base-Backbone interact. energy: -0.597 local terms energy: -161.378502 where: bonds (distance) C4'-P energy: -27.167 bonds (distance) P-C4' energy: -32.784 flat angles C4'-P-C4' energy: -37.337 flat angles P-C4'-P energy: -26.707 tors. eta vs tors. theta energy: -37.384 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 110 Temperature: 1.250000 Total energy: -452.492191 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -452.492191 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -452.492191 (E_RNA) where: Base-Base interactions energy: -291.159 where: short stacking energy: -125.447 Base-Backbone interact. energy: 4.227 local terms energy: -165.560674 where: bonds (distance) C4'-P energy: -32.784 bonds (distance) P-C4' energy: -35.788 flat angles C4'-P-C4' energy: -34.312 flat angles P-C4'-P energy: -28.214 tors. eta vs tors. theta energy: -34.463 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 110 Temperature: 1.300000 Total energy: -185.822383 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -185.822383 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -185.822383 (E_RNA) where: Base-Base interactions energy: -75.211 where: short stacking energy: -50.054 Base-Backbone interact. energy: 1.109 local terms energy: -111.720287 where: bonds (distance) C4'-P energy: -25.919 bonds (distance) P-C4' energy: -27.421 flat angles C4'-P-C4' energy: -42.312 flat angles P-C4'-P energy: -24.242 tors. eta vs tors. theta energy: 8.175 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: 10, replica: 10 ===================================== Write number: 110 Temperature: 1.350000 Total energy: -170.938921 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -170.938921 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -170.938921 (E_RNA) where: Base-Base interactions energy: -68.574 where: short stacking energy: -50.054 Base-Backbone interact. energy: -1.639 local terms energy: -100.725632 where: bonds (distance) C4'-P energy: -32.133 bonds (distance) P-C4' energy: -38.702 flat angles C4'-P-C4' energy: -23.840 flat angles P-C4'-P energy: -10.182 tors. eta vs tors. theta energy: 4.131 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: 3 ===================================== Write number: 111 Temperature: 0.900000 Total energy: -706.729352 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -706.729352 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -706.729352 (E_RNA) where: Base-Base interactions energy: -476.268 where: short stacking energy: -200.580 Base-Backbone interact. energy: -0.659 local terms energy: -229.802009 where: bonds (distance) C4'-P energy: -43.700 bonds (distance) P-C4' energy: -42.410 flat angles C4'-P-C4' energy: -47.869 flat angles P-C4'-P energy: -31.936 tors. eta vs tors. theta energy: -63.887 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: 2, replica: 7 ===================================== Write number: 111 Temperature: 0.950000 Total energy: -640.959168 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -640.959168 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -640.959168 (E_RNA) where: Base-Base interactions energy: -427.316 where: short stacking energy: -196.078 Base-Backbone interact. energy: 0.196 local terms energy: -213.838948 where: bonds (distance) C4'-P energy: -41.029 bonds (distance) P-C4' energy: -40.430 flat angles C4'-P-C4' energy: -50.633 flat angles P-C4'-P energy: -26.725 tors. eta vs tors. theta energy: -55.022 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 111 Temperature: 1.000000 Total energy: -649.077743 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -649.077743 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -649.077743 (E_RNA) where: Base-Base interactions energy: -465.571 where: short stacking energy: -176.627 Base-Backbone interact. energy: -0.560 local terms energy: -182.946328 where: bonds (distance) C4'-P energy: -36.706 bonds (distance) P-C4' energy: -38.828 flat angles C4'-P-C4' energy: -40.332 flat angles P-C4'-P energy: -22.716 tors. eta vs tors. theta energy: -44.364 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 111 Temperature: 1.050000 Total energy: -630.152749 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -630.152749 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -630.152749 (E_RNA) where: Base-Base interactions energy: -416.133 where: short stacking energy: -190.026 Base-Backbone interact. energy: -0.229 local terms energy: -213.791076 where: bonds (distance) C4'-P energy: -40.093 bonds (distance) P-C4' energy: -41.822 flat angles C4'-P-C4' energy: -42.771 flat angles P-C4'-P energy: -27.912 tors. eta vs tors. theta energy: -61.192 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: 6 ===================================== Write number: 111 Temperature: 1.100000 Total energy: -529.957522 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.957522 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.957522 (E_RNA) where: Base-Base interactions energy: -355.401 where: short stacking energy: -161.684 Base-Backbone interact. energy: -3.507 local terms energy: -171.048915 where: bonds (distance) C4'-P energy: -32.667 bonds (distance) P-C4' energy: -43.494 flat angles C4'-P-C4' energy: -33.299 flat angles P-C4'-P energy: -24.232 tors. eta vs tors. theta energy: -37.358 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: 8 ===================================== Write number: 111 Temperature: 1.150000 Total energy: -511.554755 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.554755 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.554755 (E_RNA) where: Base-Base interactions energy: -319.287 where: short stacking energy: -159.752 Base-Backbone interact. energy: -0.529 local terms energy: -191.738879 where: bonds (distance) C4'-P energy: -35.385 bonds (distance) P-C4' energy: -38.817 flat angles C4'-P-C4' energy: -37.721 flat angles P-C4'-P energy: -31.437 tors. eta vs tors. theta energy: -48.378 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 111 Temperature: 1.200000 Total energy: -435.831246 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -435.831246 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -435.831246 (E_RNA) where: Base-Base interactions energy: -275.924 where: short stacking energy: -132.104 Base-Backbone interact. energy: -0.830 local terms energy: -159.076861 where: bonds (distance) C4'-P energy: -40.505 bonds (distance) P-C4' energy: -34.163 flat angles C4'-P-C4' energy: -29.539 flat angles P-C4'-P energy: -25.401 tors. eta vs tors. theta energy: -29.470 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 111 Temperature: 1.250000 Total energy: -446.197236 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -446.197236 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -446.197236 (E_RNA) where: Base-Base interactions energy: -305.385 where: short stacking energy: -131.261 Base-Backbone interact. energy: -0.534 local terms energy: -140.278134 where: bonds (distance) C4'-P energy: -25.280 bonds (distance) P-C4' energy: -26.567 flat angles C4'-P-C4' energy: -33.443 flat angles P-C4'-P energy: -23.656 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: 9, replica: 5 ===================================== Write number: 111 Temperature: 1.300000 Total energy: -209.231952 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -209.231952 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -209.231952 (E_RNA) where: Base-Base interactions energy: -81.555 where: short stacking energy: -76.495 Base-Backbone interact. energy: -1.364 local terms energy: -126.313123 where: bonds (distance) C4'-P energy: -23.443 bonds (distance) P-C4' energy: -47.178 flat angles C4'-P-C4' energy: -36.793 flat angles P-C4'-P energy: -16.590 tors. eta vs tors. theta energy: -2.309 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 111 Temperature: 1.350000 Total energy: -200.618273 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -200.618273 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -200.618273 (E_RNA) where: Base-Base interactions energy: -68.626 where: short stacking energy: -53.856 Base-Backbone interact. energy: -0.207 local terms energy: -131.785745 where: bonds (distance) C4'-P energy: -36.909 bonds (distance) P-C4' energy: -44.312 flat angles C4'-P-C4' energy: -25.612 flat angles P-C4'-P energy: -23.688 tors. eta vs tors. theta energy: -1.264 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: 1, replica: 3 ===================================== Write number: 112 Temperature: 0.900000 Total energy: -705.493650 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -705.493650 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -705.493650 (E_RNA) where: Base-Base interactions energy: -482.088 where: short stacking energy: -190.326 Base-Backbone interact. energy: -0.427 local terms energy: -222.978647 where: bonds (distance) C4'-P energy: -41.655 bonds (distance) P-C4' energy: -38.401 flat angles C4'-P-C4' energy: -45.251 flat angles P-C4'-P energy: -34.371 tors. eta vs tors. theta energy: -63.299 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 112 Temperature: 0.950000 Total energy: -636.028079 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -636.028079 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -636.028079 (E_RNA) where: Base-Base interactions energy: -420.687 where: short stacking energy: -193.945 Base-Backbone interact. energy: -0.778 local terms energy: -214.562480 where: bonds (distance) C4'-P energy: -34.639 bonds (distance) P-C4' energy: -44.707 flat angles C4'-P-C4' energy: -41.061 flat angles P-C4'-P energy: -34.413 tors. eta vs tors. theta energy: -59.743 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 112 Temperature: 1.000000 Total energy: -641.108669 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -641.108669 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -641.108669 (E_RNA) where: Base-Base interactions energy: -447.020 where: short stacking energy: -167.736 Base-Backbone interact. energy: -2.328 local terms energy: -191.760969 where: bonds (distance) C4'-P energy: -42.055 bonds (distance) P-C4' energy: -40.916 flat angles C4'-P-C4' energy: -41.199 flat angles P-C4'-P energy: -27.525 tors. eta vs tors. theta energy: -40.067 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: 2 ===================================== Write number: 112 Temperature: 1.050000 Total energy: -603.417145 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.417145 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.417145 (E_RNA) where: Base-Base interactions energy: -406.715 where: short stacking energy: -182.113 Base-Backbone interact. energy: -0.252 local terms energy: -196.450092 where: bonds (distance) C4'-P energy: -36.924 bonds (distance) P-C4' energy: -34.838 flat angles C4'-P-C4' energy: -42.275 flat angles P-C4'-P energy: -31.275 tors. eta vs tors. theta energy: -51.138 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 112 Temperature: 1.100000 Total energy: -521.102831 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.102831 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.102831 (E_RNA) where: Base-Base interactions energy: -355.894 where: short stacking energy: -150.246 Base-Backbone interact. energy: 1.111 local terms energy: -166.320568 where: bonds (distance) C4'-P energy: -39.523 bonds (distance) P-C4' energy: -36.726 flat angles C4'-P-C4' energy: -42.780 flat angles P-C4'-P energy: -17.057 tors. eta vs tors. theta energy: -30.234 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 112 Temperature: 1.150000 Total energy: -510.663619 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.663619 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.663619 (E_RNA) where: Base-Base interactions energy: -343.497 where: short stacking energy: -150.806 Base-Backbone interact. energy: -0.526 local terms energy: -166.640537 where: bonds (distance) C4'-P energy: -36.817 bonds (distance) P-C4' energy: -33.343 flat angles C4'-P-C4' energy: -39.590 flat angles P-C4'-P energy: -23.430 tors. eta vs tors. theta energy: -33.461 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: 9 ===================================== Write number: 112 Temperature: 1.200000 Total energy: -427.336224 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -427.336224 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -427.336224 (E_RNA) where: Base-Base interactions energy: -268.763 where: short stacking energy: -131.693 Base-Backbone interact. energy: -0.584 local terms energy: -157.989177 where: bonds (distance) C4'-P energy: -29.203 bonds (distance) P-C4' energy: -38.489 flat angles C4'-P-C4' energy: -30.410 flat angles P-C4'-P energy: -31.738 tors. eta vs tors. theta energy: -28.148 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: 8, replica: 4 ===================================== Write number: 112 Temperature: 1.250000 Total energy: -437.797446 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -437.797446 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -437.797446 (E_RNA) where: Base-Base interactions energy: -273.774 where: short stacking energy: -131.260 Base-Backbone interact. energy: 0.212 local terms energy: -164.235873 where: bonds (distance) C4'-P energy: -24.527 bonds (distance) P-C4' energy: -40.324 flat angles C4'-P-C4' energy: -38.748 flat angles P-C4'-P energy: -25.845 tors. eta vs tors. theta energy: -34.791 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 112 Temperature: 1.300000 Total energy: -202.906382 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -202.906382 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -202.906382 (E_RNA) where: Base-Base interactions energy: -72.023 where: short stacking energy: -60.405 Base-Backbone interact. energy: -0.214 local terms energy: -130.670168 where: bonds (distance) C4'-P energy: -38.149 bonds (distance) P-C4' energy: -35.935 flat angles C4'-P-C4' energy: -36.314 flat angles P-C4'-P energy: -13.809 tors. eta vs tors. theta energy: -6.463 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: 10, replica: 5 ===================================== Write number: 112 Temperature: 1.350000 Total energy: -181.839186 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -181.839186 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -181.839186 (E_RNA) where: Base-Base interactions energy: -83.389 where: short stacking energy: -63.173 Base-Backbone interact. energy: -0.500 local terms energy: -97.950725 where: bonds (distance) C4'-P energy: -33.061 bonds (distance) P-C4' energy: -16.131 flat angles C4'-P-C4' energy: -36.225 flat angles P-C4'-P energy: -14.552 tors. eta vs tors. theta energy: 2.019 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 113 Temperature: 0.900000 Total energy: -698.735106 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -698.735106 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -698.735106 (E_RNA) where: Base-Base interactions energy: -473.246 where: short stacking energy: -199.643 Base-Backbone interact. energy: -0.422 local terms energy: -225.067116 where: bonds (distance) C4'-P energy: -36.776 bonds (distance) P-C4' energy: -46.270 flat angles C4'-P-C4' energy: -46.314 flat angles P-C4'-P energy: -33.200 tors. eta vs tors. theta energy: -62.507 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: 2, replica: 7 ===================================== Write number: 113 Temperature: 0.950000 Total energy: -635.716104 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -635.716104 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -635.716104 (E_RNA) where: Base-Base interactions energy: -427.722 where: short stacking energy: -190.057 Base-Backbone interact. energy: -1.015 local terms energy: -206.979791 where: bonds (distance) C4'-P energy: -44.819 bonds (distance) P-C4' energy: -42.533 flat angles C4'-P-C4' energy: -37.914 flat angles P-C4'-P energy: -30.281 tors. eta vs tors. theta energy: -51.432 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 113 Temperature: 1.000000 Total energy: -627.391707 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -627.391707 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -627.391707 (E_RNA) where: Base-Base interactions energy: -418.932 where: short stacking energy: -163.789 Base-Backbone interact. energy: -1.349 local terms energy: -207.110510 where: bonds (distance) C4'-P energy: -41.154 bonds (distance) P-C4' energy: -45.669 flat angles C4'-P-C4' energy: -43.566 flat angles P-C4'-P energy: -34.566 tors. eta vs tors. theta energy: -42.155 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 113 Temperature: 1.050000 Total energy: -618.582596 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -618.582596 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -618.582596 (E_RNA) where: Base-Base interactions energy: -416.157 where: short stacking energy: -179.348 Base-Backbone interact. energy: -0.547 local terms energy: -201.878027 where: bonds (distance) C4'-P energy: -30.023 bonds (distance) P-C4' energy: -43.968 flat angles C4'-P-C4' energy: -41.477 flat angles P-C4'-P energy: -29.497 tors. eta vs tors. theta energy: -56.913 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: 113 Temperature: 1.100000 Total energy: -525.314761 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.314761 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.314761 (E_RNA) where: Base-Base interactions energy: -349.740 where: short stacking energy: -156.127 Base-Backbone interact. energy: -0.164 local terms energy: -175.410665 where: bonds (distance) C4'-P energy: -31.635 bonds (distance) P-C4' energy: -40.170 flat angles C4'-P-C4' energy: -42.775 flat angles P-C4'-P energy: -23.227 tors. eta vs tors. theta energy: -37.603 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: 8 ===================================== Write number: 113 Temperature: 1.150000 Total energy: -497.807816 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -497.807816 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.807816 (E_RNA) where: Base-Base interactions energy: -323.553 where: short stacking energy: -150.580 Base-Backbone interact. energy: 0.680 local terms energy: -174.934284 where: bonds (distance) C4'-P energy: -29.823 bonds (distance) P-C4' energy: -42.609 flat angles C4'-P-C4' energy: -40.440 flat angles P-C4'-P energy: -23.220 tors. eta vs tors. theta energy: -38.841 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 113 Temperature: 1.200000 Total energy: -445.871736 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -445.871736 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -445.871736 (E_RNA) where: Base-Base interactions energy: -293.477 where: short stacking energy: -136.953 Base-Backbone interact. energy: -0.654 local terms energy: -151.740189 where: bonds (distance) C4'-P energy: -29.715 bonds (distance) P-C4' energy: -35.735 flat angles C4'-P-C4' energy: -36.642 flat angles P-C4'-P energy: -23.034 tors. eta vs tors. theta energy: -26.615 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 113 Temperature: 1.250000 Total energy: -427.634009 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -427.634009 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -427.634009 (E_RNA) where: Base-Base interactions energy: -275.559 where: short stacking energy: -133.871 Base-Backbone interact. energy: -1.285 local terms energy: -150.789369 where: bonds (distance) C4'-P energy: -29.066 bonds (distance) P-C4' energy: -29.693 flat angles C4'-P-C4' energy: -40.043 flat angles P-C4'-P energy: -19.694 tors. eta vs tors. theta energy: -32.293 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: 9, replica: 10 ===================================== Write number: 113 Temperature: 1.300000 Total energy: -208.133453 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -208.133453 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -208.133453 (E_RNA) where: Base-Base interactions energy: -81.965 where: short stacking energy: -63.132 Base-Backbone interact. energy: -0.632 local terms energy: -125.536641 where: bonds (distance) C4'-P energy: -46.937 bonds (distance) P-C4' energy: -26.405 flat angles C4'-P-C4' energy: -32.077 flat angles P-C4'-P energy: -15.681 tors. eta vs tors. theta energy: -4.437 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: 10, replica: 5 ===================================== Write number: 113 Temperature: 1.350000 Total energy: -178.864080 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -178.864080 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -178.864080 (E_RNA) where: Base-Base interactions energy: -70.040 where: short stacking energy: -41.585 Base-Backbone interact. energy: -1.472 local terms energy: -107.352059 where: bonds (distance) C4'-P energy: -32.427 bonds (distance) P-C4' energy: -30.176 flat angles C4'-P-C4' energy: -37.438 flat angles P-C4'-P energy: -14.012 tors. eta vs tors. theta energy: 6.702 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 114 Temperature: 0.900000 Total energy: -701.814154 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -701.814154 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -701.814154 (E_RNA) where: Base-Base interactions energy: -476.707 where: short stacking energy: -199.017 Base-Backbone interact. energy: -1.150 local terms energy: -223.957192 where: bonds (distance) C4'-P energy: -41.238 bonds (distance) P-C4' energy: -42.069 flat angles C4'-P-C4' energy: -48.425 flat angles P-C4'-P energy: -27.890 tors. eta vs tors. theta energy: -64.336 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 114 Temperature: 0.950000 Total energy: -648.298639 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -648.298639 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -648.298639 (E_RNA) where: Base-Base interactions energy: -430.303 where: short stacking energy: -206.049 Base-Backbone interact. energy: -0.062 local terms energy: -217.933510 where: bonds (distance) C4'-P energy: -38.156 bonds (distance) P-C4' energy: -44.987 flat angles C4'-P-C4' energy: -43.641 flat angles P-C4'-P energy: -31.795 tors. eta vs tors. theta energy: -59.355 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: 1 ===================================== Write number: 114 Temperature: 1.000000 Total energy: -613.111174 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -613.111174 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -613.111174 (E_RNA) where: Base-Base interactions energy: -426.146 where: short stacking energy: -168.470 Base-Backbone interact. energy: -0.974 local terms energy: -185.991049 where: bonds (distance) C4'-P energy: -42.831 bonds (distance) P-C4' energy: -36.885 flat angles C4'-P-C4' energy: -46.096 flat angles P-C4'-P energy: -22.766 tors. eta vs tors. theta energy: -37.413 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 114 Temperature: 1.050000 Total energy: -627.990486 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -627.990486 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -627.990486 (E_RNA) where: Base-Base interactions energy: -428.956 where: short stacking energy: -170.819 Base-Backbone interact. energy: -0.768 local terms energy: -198.266790 where: bonds (distance) C4'-P energy: -37.308 bonds (distance) P-C4' energy: -32.691 flat angles C4'-P-C4' energy: -41.841 flat angles P-C4'-P energy: -28.239 tors. eta vs tors. theta energy: -58.188 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: 6 ===================================== Write number: 114 Temperature: 1.100000 Total energy: -551.080597 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.080597 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.080597 (E_RNA) where: Base-Base interactions energy: -368.280 where: short stacking energy: -161.860 Base-Backbone interact. energy: -0.115 local terms energy: -182.685303 where: bonds (distance) C4'-P energy: -34.566 bonds (distance) P-C4' energy: -40.102 flat angles C4'-P-C4' energy: -44.022 flat angles P-C4'-P energy: -16.981 tors. eta vs tors. theta energy: -47.014 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: 6, replica: 8 ===================================== Write number: 114 Temperature: 1.150000 Total energy: -503.762007 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -503.762007 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.762007 (E_RNA) where: Base-Base interactions energy: -324.762 where: short stacking energy: -167.409 Base-Backbone interact. energy: -0.803 local terms energy: -178.197240 where: bonds (distance) C4'-P energy: -30.383 bonds (distance) P-C4' energy: -33.748 flat angles C4'-P-C4' energy: -38.610 flat angles P-C4'-P energy: -27.382 tors. eta vs tors. theta energy: -48.074 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: 9 ===================================== Write number: 114 Temperature: 1.200000 Total energy: -443.110323 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -443.110323 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -443.110323 (E_RNA) where: Base-Base interactions energy: -286.749 where: short stacking energy: -128.849 Base-Backbone interact. energy: 0.061 local terms energy: -156.422237 where: bonds (distance) C4'-P energy: -30.739 bonds (distance) P-C4' energy: -43.836 flat angles C4'-P-C4' energy: -30.738 flat angles P-C4'-P energy: -28.682 tors. eta vs tors. theta energy: -22.427 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: 8, replica: 4 ===================================== Write number: 114 Temperature: 1.250000 Total energy: -419.370282 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -419.370282 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -419.370282 (E_RNA) where: Base-Base interactions energy: -260.467 where: short stacking energy: -126.092 Base-Backbone interact. energy: 0.488 local terms energy: -159.391517 where: bonds (distance) C4'-P energy: -22.247 bonds (distance) P-C4' energy: -38.242 flat angles C4'-P-C4' energy: -33.842 flat angles P-C4'-P energy: -30.119 tors. eta vs tors. theta energy: -34.942 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: 9, replica: 10 ===================================== Write number: 114 Temperature: 1.300000 Total energy: -187.403650 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -187.403650 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -187.403650 (E_RNA) where: Base-Base interactions energy: -77.147 where: short stacking energy: -62.087 Base-Backbone interact. energy: 4.959 local terms energy: -115.215340 where: bonds (distance) C4'-P energy: -39.555 bonds (distance) P-C4' energy: -26.870 flat angles C4'-P-C4' energy: -39.643 flat angles P-C4'-P energy: -10.911 tors. eta vs tors. theta energy: 1.763 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: 10, replica: 5 ===================================== Write number: 114 Temperature: 1.350000 Total energy: -241.591052 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -241.591052 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -241.591052 (E_RNA) where: Base-Base interactions energy: -124.370 where: short stacking energy: -61.413 Base-Backbone interact. energy: -0.138 local terms energy: -117.083395 where: bonds (distance) C4'-P energy: -34.044 bonds (distance) P-C4' energy: -44.675 flat angles C4'-P-C4' energy: -16.134 flat angles P-C4'-P energy: -23.712 tors. eta vs tors. theta energy: 1.482 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: 115 Temperature: 0.900000 Total energy: -717.046658 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -717.046658 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -717.046658 (E_RNA) where: Base-Base interactions energy: -494.285 where: short stacking energy: -206.260 Base-Backbone interact. energy: -0.930 local terms energy: -221.831553 where: bonds (distance) C4'-P energy: -43.879 bonds (distance) P-C4' energy: -41.313 flat angles C4'-P-C4' energy: -45.435 flat angles P-C4'-P energy: -28.800 tors. eta vs tors. theta energy: -62.404 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 115 Temperature: 0.950000 Total energy: -651.217180 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -651.217180 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -651.217180 (E_RNA) where: Base-Base interactions energy: -447.358 where: short stacking energy: -198.933 Base-Backbone interact. energy: 0.905 local terms energy: -204.764384 where: bonds (distance) C4'-P energy: -41.374 bonds (distance) P-C4' energy: -38.470 flat angles C4'-P-C4' energy: -38.977 flat angles P-C4'-P energy: -29.197 tors. eta vs tors. theta energy: -56.746 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 115 Temperature: 1.000000 Total energy: -620.228097 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -620.228097 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -620.228097 (E_RNA) where: Base-Base interactions energy: -420.752 where: short stacking energy: -169.950 Base-Backbone interact. energy: -1.400 local terms energy: -198.076677 where: bonds (distance) C4'-P energy: -34.282 bonds (distance) P-C4' energy: -45.580 flat angles C4'-P-C4' energy: -46.128 flat angles P-C4'-P energy: -27.532 tors. eta vs tors. theta energy: -44.555 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: 4, replica: 2 ===================================== Write number: 115 Temperature: 1.050000 Total energy: -594.805825 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.805825 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.805825 (E_RNA) where: Base-Base interactions energy: -396.128 where: short stacking energy: -176.487 Base-Backbone interact. energy: -0.211 local terms energy: -198.466671 where: bonds (distance) C4'-P energy: -40.672 bonds (distance) P-C4' energy: -37.238 flat angles C4'-P-C4' energy: -40.431 flat angles P-C4'-P energy: -27.424 tors. eta vs tors. theta energy: -52.701 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 115 Temperature: 1.100000 Total energy: -546.915985 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.915985 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.915985 (E_RNA) where: Base-Base interactions energy: -359.918 where: short stacking energy: -171.523 Base-Backbone interact. energy: -0.786 local terms energy: -186.211667 where: bonds (distance) C4'-P energy: -36.054 bonds (distance) P-C4' energy: -39.876 flat angles C4'-P-C4' energy: -41.443 flat angles P-C4'-P energy: -25.454 tors. eta vs tors. theta energy: -43.385 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 115 Temperature: 1.150000 Total energy: -504.099443 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.099443 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.099443 (E_RNA) where: Base-Base interactions energy: -317.139 where: short stacking energy: -144.952 Base-Backbone interact. energy: -0.571 local terms energy: -186.389340 where: bonds (distance) C4'-P energy: -34.422 bonds (distance) P-C4' energy: -40.612 flat angles C4'-P-C4' energy: -39.781 flat angles P-C4'-P energy: -31.884 tors. eta vs tors. theta energy: -39.691 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 115 Temperature: 1.200000 Total energy: -431.483294 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -431.483294 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -431.483294 (E_RNA) where: Base-Base interactions energy: -272.238 where: short stacking energy: -127.722 Base-Backbone interact. energy: -0.595 local terms energy: -158.650325 where: bonds (distance) C4'-P energy: -40.535 bonds (distance) P-C4' energy: -24.998 flat angles C4'-P-C4' energy: -42.236 flat angles P-C4'-P energy: -21.675 tors. eta vs tors. theta energy: -29.206 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: 4 ===================================== Write number: 115 Temperature: 1.250000 Total energy: -456.824840 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -456.824840 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -456.824840 (E_RNA) where: Base-Base interactions energy: -289.184 where: short stacking energy: -124.778 Base-Backbone interact. energy: -0.673 local terms energy: -166.967423 where: bonds (distance) C4'-P energy: -30.819 bonds (distance) P-C4' energy: -39.354 flat angles C4'-P-C4' energy: -43.703 flat angles P-C4'-P energy: -21.083 tors. eta vs tors. theta energy: -32.008 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: 9, replica: 10 ===================================== Write number: 115 Temperature: 1.300000 Total energy: -198.338735 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -198.338735 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -198.338735 (E_RNA) where: Base-Base interactions energy: -83.135 where: short stacking energy: -69.476 Base-Backbone interact. energy: -0.207 local terms energy: -114.996712 where: bonds (distance) C4'-P energy: -38.013 bonds (distance) P-C4' energy: -27.975 flat angles C4'-P-C4' energy: -22.069 flat angles P-C4'-P energy: -23.649 tors. eta vs tors. theta energy: -3.291 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 115 Temperature: 1.350000 Total energy: -211.288287 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -211.288287 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -211.288287 (E_RNA) where: Base-Base interactions energy: -90.344 where: short stacking energy: -43.045 Base-Backbone interact. energy: -0.947 local terms energy: -119.997624 where: bonds (distance) C4'-P energy: -39.501 bonds (distance) P-C4' energy: -43.418 flat angles C4'-P-C4' energy: -33.522 flat angles P-C4'-P energy: -9.762 tors. eta vs tors. theta energy: 6.205 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 116 Temperature: 0.900000 Total energy: -700.665634 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -700.665634 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -700.665634 (E_RNA) where: Base-Base interactions energy: -480.910 where: short stacking energy: -199.837 Base-Backbone interact. energy: -0.404 local terms energy: -219.351165 where: bonds (distance) C4'-P energy: -41.165 bonds (distance) P-C4' energy: -39.254 flat angles C4'-P-C4' energy: -44.821 flat angles P-C4'-P energy: -32.500 tors. eta vs tors. theta energy: -61.612 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 116 Temperature: 0.950000 Total energy: -650.427315 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -650.427315 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -650.427315 (E_RNA) where: Base-Base interactions energy: -431.513 where: short stacking energy: -196.734 Base-Backbone interact. energy: -0.212 local terms energy: -218.702750 where: bonds (distance) C4'-P energy: -32.109 bonds (distance) P-C4' energy: -46.744 flat angles C4'-P-C4' energy: -46.201 flat angles P-C4'-P energy: -31.581 tors. eta vs tors. theta energy: -62.068 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 116 Temperature: 1.000000 Total energy: -631.010140 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -631.010140 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -631.010140 (E_RNA) where: Base-Base interactions energy: -452.530 where: short stacking energy: -182.980 Base-Backbone interact. energy: 0.517 local terms energy: -178.997193 where: bonds (distance) C4'-P energy: -40.194 bonds (distance) P-C4' energy: -38.140 flat angles C4'-P-C4' energy: -31.884 flat angles P-C4'-P energy: -28.383 tors. eta vs tors. theta energy: -40.397 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: 4, replica: 2 ===================================== Write number: 116 Temperature: 1.050000 Total energy: -606.587681 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.587681 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.587681 (E_RNA) where: Base-Base interactions energy: -400.415 where: short stacking energy: -177.209 Base-Backbone interact. energy: 0.806 local terms energy: -206.979459 where: bonds (distance) C4'-P energy: -44.301 bonds (distance) P-C4' energy: -39.790 flat angles C4'-P-C4' energy: -42.157 flat angles P-C4'-P energy: -30.345 tors. eta vs tors. theta energy: -50.386 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: 6 ===================================== Write number: 116 Temperature: 1.100000 Total energy: -532.729661 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.729661 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.729661 (E_RNA) where: Base-Base interactions energy: -346.289 where: short stacking energy: -149.812 Base-Backbone interact. energy: -0.410 local terms energy: -186.030578 where: bonds (distance) C4'-P energy: -40.231 bonds (distance) P-C4' energy: -43.571 flat angles C4'-P-C4' energy: -41.153 flat angles P-C4'-P energy: -26.266 tors. eta vs tors. theta energy: -34.809 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 116 Temperature: 1.150000 Total energy: -499.051899 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -499.051899 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.051899 (E_RNA) where: Base-Base interactions energy: -320.110 where: short stacking energy: -154.571 Base-Backbone interact. energy: 0.103 local terms energy: -179.045609 where: bonds (distance) C4'-P energy: -38.098 bonds (distance) P-C4' energy: -32.024 flat angles C4'-P-C4' energy: -37.224 flat angles P-C4'-P energy: -23.578 tors. eta vs tors. theta energy: -48.122 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: 4 ===================================== Write number: 116 Temperature: 1.200000 Total energy: -464.710359 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -464.710359 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -464.710359 (E_RNA) where: Base-Base interactions energy: -298.084 where: short stacking energy: -137.033 Base-Backbone interact. energy: 0.296 local terms energy: -166.922246 where: bonds (distance) C4'-P energy: -35.827 bonds (distance) P-C4' energy: -41.812 flat angles C4'-P-C4' energy: -44.721 flat angles P-C4'-P energy: -11.667 tors. eta vs tors. theta energy: -32.894 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 116 Temperature: 1.250000 Total energy: -416.747860 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -416.747860 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -416.747860 (E_RNA) where: Base-Base interactions energy: -258.299 where: short stacking energy: -118.935 Base-Backbone interact. energy: -0.333 local terms energy: -158.116384 where: bonds (distance) C4'-P energy: -38.629 bonds (distance) P-C4' energy: -23.119 flat angles C4'-P-C4' energy: -40.604 flat angles P-C4'-P energy: -26.907 tors. eta vs tors. theta energy: -28.857 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: 9, replica: 5 ===================================== Write number: 116 Temperature: 1.300000 Total energy: -199.548061 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -199.548061 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -199.548061 (E_RNA) where: Base-Base interactions energy: -88.920 where: short stacking energy: -72.315 Base-Backbone interact. energy: 0.769 local terms energy: -111.396619 where: bonds (distance) C4'-P energy: -24.353 bonds (distance) P-C4' energy: -29.447 flat angles C4'-P-C4' energy: -26.285 flat angles P-C4'-P energy: -26.327 tors. eta vs tors. theta energy: -4.985 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 116 Temperature: 1.350000 Total energy: -186.620346 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -186.620346 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -186.620346 (E_RNA) where: Base-Base interactions energy: -70.369 where: short stacking energy: -52.853 Base-Backbone interact. energy: 1.630 local terms energy: -117.880796 where: bonds (distance) C4'-P energy: -24.524 bonds (distance) P-C4' energy: -39.211 flat angles C4'-P-C4' energy: -35.233 flat angles P-C4'-P energy: -20.710 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: 3 ===================================== Write number: 117 Temperature: 0.900000 Total energy: -685.991688 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -685.991688 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -685.991688 (E_RNA) where: Base-Base interactions energy: -465.078 where: short stacking energy: -184.922 Base-Backbone interact. energy: -0.387 local terms energy: -220.526491 where: bonds (distance) C4'-P energy: -43.188 bonds (distance) P-C4' energy: -42.186 flat angles C4'-P-C4' energy: -43.969 flat angles P-C4'-P energy: -31.772 tors. eta vs tors. theta energy: -59.412 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: 7 ===================================== Write number: 117 Temperature: 0.950000 Total energy: -644.852981 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -644.852981 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -644.852981 (E_RNA) where: Base-Base interactions energy: -421.574 where: short stacking energy: -194.349 Base-Backbone interact. energy: -0.448 local terms energy: -222.831081 where: bonds (distance) C4'-P energy: -38.222 bonds (distance) P-C4' energy: -45.019 flat angles C4'-P-C4' energy: -48.574 flat angles P-C4'-P energy: -29.958 tors. eta vs tors. theta energy: -61.057 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 117 Temperature: 1.000000 Total energy: -635.486532 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -635.486532 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -635.486532 (E_RNA) where: Base-Base interactions energy: -448.992 where: short stacking energy: -168.366 Base-Backbone interact. energy: -0.651 local terms energy: -185.843307 where: bonds (distance) C4'-P energy: -34.875 bonds (distance) P-C4' energy: -32.808 flat angles C4'-P-C4' energy: -42.708 flat angles P-C4'-P energy: -28.285 tors. eta vs tors. theta energy: -47.167 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 117 Temperature: 1.050000 Total energy: -591.081169 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.081169 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.081169 (E_RNA) where: Base-Base interactions energy: -397.259 where: short stacking energy: -172.014 Base-Backbone interact. energy: -0.290 local terms energy: -193.531518 where: bonds (distance) C4'-P energy: -38.421 bonds (distance) P-C4' energy: -40.546 flat angles C4'-P-C4' energy: -41.990 flat angles P-C4'-P energy: -24.251 tors. eta vs tors. theta energy: -48.323 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: 6 ===================================== Write number: 117 Temperature: 1.100000 Total energy: -544.959931 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.959931 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.959931 (E_RNA) where: Base-Base interactions energy: -350.675 where: short stacking energy: -165.088 Base-Backbone interact. energy: -1.804 local terms energy: -192.480477 where: bonds (distance) C4'-P energy: -39.596 bonds (distance) P-C4' energy: -33.573 flat angles C4'-P-C4' energy: -42.006 flat angles P-C4'-P energy: -28.785 tors. eta vs tors. theta energy: -48.521 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 117 Temperature: 1.150000 Total energy: -493.700119 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -493.700119 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.700119 (E_RNA) where: Base-Base interactions energy: -310.369 where: short stacking energy: -145.452 Base-Backbone interact. energy: -0.103 local terms energy: -183.227884 where: bonds (distance) C4'-P energy: -38.107 bonds (distance) P-C4' energy: -36.034 flat angles C4'-P-C4' energy: -34.067 flat angles P-C4'-P energy: -31.680 tors. eta vs tors. theta energy: -43.340 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 117 Temperature: 1.200000 Total energy: -442.857343 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -442.857343 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -442.857343 (E_RNA) where: Base-Base interactions energy: -279.556 where: short stacking energy: -127.446 Base-Backbone interact. energy: -0.148 local terms energy: -163.152855 where: bonds (distance) C4'-P energy: -27.663 bonds (distance) P-C4' energy: -42.857 flat angles C4'-P-C4' energy: -31.621 flat angles P-C4'-P energy: -29.464 tors. eta vs tors. theta energy: -31.547 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 117 Temperature: 1.250000 Total energy: -364.638916 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -364.638916 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -364.638916 (E_RNA) where: Base-Base interactions energy: -214.711 where: short stacking energy: -102.148 Base-Backbone interact. energy: -0.524 local terms energy: -149.403933 where: bonds (distance) C4'-P energy: -33.006 bonds (distance) P-C4' energy: -45.086 flat angles C4'-P-C4' energy: -32.472 flat angles P-C4'-P energy: -15.000 tors. eta vs tors. theta energy: -23.839 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 117 Temperature: 1.300000 Total energy: -193.208431 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -193.208431 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -193.208431 (E_RNA) where: Base-Base interactions energy: -80.327 where: short stacking energy: -69.018 Base-Backbone interact. energy: -2.656 local terms energy: -110.225450 where: bonds (distance) C4'-P energy: -28.543 bonds (distance) P-C4' energy: -39.026 flat angles C4'-P-C4' energy: -32.757 flat angles P-C4'-P energy: -12.268 tors. eta vs tors. theta energy: 2.369 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: 10 ===================================== Write number: 117 Temperature: 1.350000 Total energy: -212.114012 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -212.114012 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -212.114012 (E_RNA) where: Base-Base interactions energy: -103.456 where: short stacking energy: -59.391 Base-Backbone interact. energy: -0.514 local terms energy: -108.144392 where: bonds (distance) C4'-P energy: -38.993 bonds (distance) P-C4' energy: -27.608 flat angles C4'-P-C4' energy: -25.598 flat angles P-C4'-P energy: -16.318 tors. eta vs tors. theta energy: 0.373 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 118 Temperature: 0.900000 Total energy: -697.923203 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -697.923203 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -697.923203 (E_RNA) where: Base-Base interactions energy: -477.667 where: short stacking energy: -193.735 Base-Backbone interact. energy: -0.533 local terms energy: -219.723775 where: bonds (distance) C4'-P energy: -39.457 bonds (distance) P-C4' energy: -46.328 flat angles C4'-P-C4' energy: -40.585 flat angles P-C4'-P energy: -32.614 tors. eta vs tors. theta energy: -60.740 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: 7 ===================================== Write number: 118 Temperature: 0.950000 Total energy: -637.356172 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -637.356172 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -637.356172 (E_RNA) where: Base-Base interactions energy: -421.301 where: short stacking energy: -193.172 Base-Backbone interact. energy: -1.360 local terms energy: -214.695545 where: bonds (distance) C4'-P energy: -37.654 bonds (distance) P-C4' energy: -40.094 flat angles C4'-P-C4' energy: -46.702 flat angles P-C4'-P energy: -35.076 tors. eta vs tors. theta energy: -55.169 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 118 Temperature: 1.000000 Total energy: -650.087562 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -650.087562 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -650.087562 (E_RNA) where: Base-Base interactions energy: -456.434 where: short stacking energy: -175.299 Base-Backbone interact. energy: -1.017 local terms energy: -192.637219 where: bonds (distance) C4'-P energy: -38.746 bonds (distance) P-C4' energy: -40.583 flat angles C4'-P-C4' energy: -42.086 flat angles P-C4'-P energy: -27.204 tors. eta vs tors. theta energy: -44.019 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 118 Temperature: 1.050000 Total energy: -605.186735 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.186735 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.186735 (E_RNA) where: Base-Base interactions energy: -413.857 where: short stacking energy: -167.871 Base-Backbone interact. energy: -1.463 local terms energy: -189.866185 where: bonds (distance) C4'-P energy: -44.412 bonds (distance) P-C4' energy: -34.967 flat angles C4'-P-C4' energy: -39.116 flat angles P-C4'-P energy: -20.148 tors. eta vs tors. theta energy: -51.223 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 118 Temperature: 1.100000 Total energy: -555.704257 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.704257 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.704257 (E_RNA) where: Base-Base interactions energy: -368.429 where: short stacking energy: -159.467 Base-Backbone interact. energy: -0.998 local terms energy: -186.277915 where: bonds (distance) C4'-P energy: -37.922 bonds (distance) P-C4' energy: -39.081 flat angles C4'-P-C4' energy: -42.238 flat angles P-C4'-P energy: -21.913 tors. eta vs tors. theta energy: -45.124 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: 8 ===================================== Write number: 118 Temperature: 1.150000 Total energy: -483.810324 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -483.810324 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -483.810324 (E_RNA) where: Base-Base interactions energy: -320.738 where: short stacking energy: -144.816 Base-Backbone interact. energy: 4.394 local terms energy: -167.466485 where: bonds (distance) C4'-P energy: -26.635 bonds (distance) P-C4' energy: -34.579 flat angles C4'-P-C4' energy: -39.037 flat angles P-C4'-P energy: -30.642 tors. eta vs tors. theta energy: -36.572 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: 4 ===================================== Write number: 118 Temperature: 1.200000 Total energy: -444.784694 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -444.784694 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -444.784694 (E_RNA) where: Base-Base interactions energy: -293.288 where: short stacking energy: -146.202 Base-Backbone interact. energy: -0.144 local terms energy: -151.352570 where: bonds (distance) C4'-P energy: -33.402 bonds (distance) P-C4' energy: -36.259 flat angles C4'-P-C4' energy: -30.211 flat angles P-C4'-P energy: -19.468 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: 8, replica: 9 ===================================== Write number: 118 Temperature: 1.250000 Total energy: -347.660252 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -347.660252 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -347.660252 (E_RNA) where: Base-Base interactions energy: -203.563 where: short stacking energy: -108.219 Base-Backbone interact. energy: 0.163 local terms energy: -144.260194 where: bonds (distance) C4'-P energy: -32.701 bonds (distance) P-C4' energy: -36.534 flat angles C4'-P-C4' energy: -36.391 flat angles P-C4'-P energy: -18.972 tors. eta vs tors. theta energy: -19.662 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 118 Temperature: 1.300000 Total energy: -194.100337 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -194.100337 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -194.100337 (E_RNA) where: Base-Base interactions energy: -95.398 where: short stacking energy: -67.629 Base-Backbone interact. energy: 2.775 local terms energy: -101.476814 where: bonds (distance) C4'-P energy: -23.499 bonds (distance) P-C4' energy: -34.393 flat angles C4'-P-C4' energy: -33.649 flat angles P-C4'-P energy: -15.024 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: 10, replica: 5 ===================================== Write number: 118 Temperature: 1.350000 Total energy: -175.581852 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -175.581852 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -175.581852 (E_RNA) where: Base-Base interactions energy: -68.484 where: short stacking energy: -64.276 Base-Backbone interact. energy: -0.499 local terms energy: -106.599282 where: bonds (distance) C4'-P energy: -28.631 bonds (distance) P-C4' energy: -28.817 flat angles C4'-P-C4' energy: -32.846 flat angles P-C4'-P energy: -16.655 tors. eta vs tors. theta energy: 0.350 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 119 Temperature: 0.900000 Total energy: -694.507257 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -694.507257 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -694.507257 (E_RNA) where: Base-Base interactions energy: -487.583 where: short stacking energy: -203.273 Base-Backbone interact. energy: -1.120 local terms energy: -205.804518 where: bonds (distance) C4'-P energy: -39.238 bonds (distance) P-C4' energy: -41.702 flat angles C4'-P-C4' energy: -39.841 flat angles P-C4'-P energy: -26.017 tors. eta vs tors. theta energy: -59.006 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: 7 ===================================== Write number: 119 Temperature: 0.950000 Total energy: -679.428258 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -679.428258 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -679.428258 (E_RNA) where: Base-Base interactions energy: -459.879 where: short stacking energy: -212.042 Base-Backbone interact. energy: -1.319 local terms energy: -218.229815 where: bonds (distance) C4'-P energy: -38.171 bonds (distance) P-C4' energy: -46.669 flat angles C4'-P-C4' energy: -38.525 flat angles P-C4'-P energy: -29.262 tors. eta vs tors. theta energy: -65.602 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 119 Temperature: 1.000000 Total energy: -651.171164 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -651.171164 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -651.171164 (E_RNA) where: Base-Base interactions energy: -442.726 where: short stacking energy: -188.830 Base-Backbone interact. energy: 1.430 local terms energy: -209.874838 where: bonds (distance) C4'-P energy: -39.926 bonds (distance) P-C4' energy: -45.594 flat angles C4'-P-C4' energy: -40.194 flat angles P-C4'-P energy: -32.024 tors. eta vs tors. theta energy: -52.138 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: 2 ===================================== Write number: 119 Temperature: 1.050000 Total energy: -623.813734 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -623.813734 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -623.813734 (E_RNA) where: Base-Base interactions energy: -408.590 where: short stacking energy: -185.325 Base-Backbone interact. energy: 0.097 local terms energy: -215.319873 where: bonds (distance) C4'-P energy: -31.767 bonds (distance) P-C4' energy: -39.708 flat angles C4'-P-C4' energy: -46.906 flat angles P-C4'-P energy: -32.749 tors. eta vs tors. theta energy: -64.190 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 119 Temperature: 1.100000 Total energy: -530.368408 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.368408 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.368408 (E_RNA) where: Base-Base interactions energy: -355.310 where: short stacking energy: -168.724 Base-Backbone interact. energy: -0.431 local terms energy: -174.627803 where: bonds (distance) C4'-P energy: -36.720 bonds (distance) P-C4' energy: -36.496 flat angles C4'-P-C4' energy: -28.229 flat angles P-C4'-P energy: -25.732 tors. eta vs tors. theta energy: -47.450 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 119 Temperature: 1.150000 Total energy: -476.655391 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -476.655391 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -476.655391 (E_RNA) where: Base-Base interactions energy: -305.055 where: short stacking energy: -130.255 Base-Backbone interact. energy: -1.034 local terms energy: -170.566024 where: bonds (distance) C4'-P energy: -31.306 bonds (distance) P-C4' energy: -40.967 flat angles C4'-P-C4' energy: -37.010 flat angles P-C4'-P energy: -20.680 tors. eta vs tors. theta energy: -40.602 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: 8 ===================================== Write number: 119 Temperature: 1.200000 Total energy: -488.322941 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -488.322941 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -488.322941 (E_RNA) where: Base-Base interactions energy: -303.086 where: short stacking energy: -153.644 Base-Backbone interact. energy: -0.605 local terms energy: -184.632609 where: bonds (distance) C4'-P energy: -36.473 bonds (distance) P-C4' energy: -41.248 flat angles C4'-P-C4' energy: -40.067 flat angles P-C4'-P energy: -26.343 tors. eta vs tors. theta energy: -40.501 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 119 Temperature: 1.250000 Total energy: -334.403644 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -334.403644 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -334.403644 (E_RNA) where: Base-Base interactions energy: -190.041 where: short stacking energy: -100.203 Base-Backbone interact. energy: -1.847 local terms energy: -142.516061 where: bonds (distance) C4'-P energy: -33.065 bonds (distance) P-C4' energy: -40.546 flat angles C4'-P-C4' energy: -29.425 flat angles P-C4'-P energy: -19.049 tors. eta vs tors. theta energy: -20.431 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 119 Temperature: 1.300000 Total energy: -190.326645 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -190.326645 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -190.326645 (E_RNA) where: Base-Base interactions energy: -64.429 where: short stacking energy: -62.078 Base-Backbone interact. energy: -0.577 local terms energy: -125.320092 where: bonds (distance) C4'-P energy: -26.873 bonds (distance) P-C4' energy: -48.063 flat angles C4'-P-C4' energy: -27.466 flat angles P-C4'-P energy: -21.710 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: 10, replica: 5 ===================================== Write number: 119 Temperature: 1.350000 Total energy: -181.403527 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -181.403527 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -181.403527 (E_RNA) where: Base-Base interactions energy: -59.227 where: short stacking energy: -55.084 Base-Backbone interact. energy: 0.211 local terms energy: -122.388017 where: bonds (distance) C4'-P energy: -35.052 bonds (distance) P-C4' energy: -34.927 flat angles C4'-P-C4' energy: -31.564 flat angles P-C4'-P energy: -16.361 tors. eta vs tors. theta energy: -4.484 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 120 Temperature: 0.900000 Total energy: -690.863423 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -690.863423 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -690.863423 (E_RNA) where: Base-Base interactions energy: -471.872 where: short stacking energy: -187.470 Base-Backbone interact. energy: -1.183 local terms energy: -217.808120 where: bonds (distance) C4'-P energy: -39.657 bonds (distance) P-C4' energy: -37.353 flat angles C4'-P-C4' energy: -44.209 flat angles P-C4'-P energy: -39.284 tors. eta vs tors. theta energy: -57.305 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 120 Temperature: 0.950000 Total energy: -639.315545 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -639.315545 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -639.315545 (E_RNA) where: Base-Base interactions energy: -437.356 where: short stacking energy: -201.699 Base-Backbone interact. energy: -0.438 local terms energy: -201.521137 where: bonds (distance) C4'-P energy: -40.429 bonds (distance) P-C4' energy: -32.399 flat angles C4'-P-C4' energy: -41.517 flat angles P-C4'-P energy: -28.559 tors. eta vs tors. theta energy: -58.617 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: 3, replica: 2 ===================================== Write number: 120 Temperature: 1.000000 Total energy: -640.859039 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -640.859039 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -640.859039 (E_RNA) where: Base-Base interactions energy: -425.312 where: short stacking energy: -191.942 Base-Backbone interact. energy: -0.195 local terms energy: -215.352440 where: bonds (distance) C4'-P energy: -44.971 bonds (distance) P-C4' energy: -33.057 flat angles C4'-P-C4' energy: -45.290 flat angles P-C4'-P energy: -28.916 tors. eta vs tors. theta energy: -63.119 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 120 Temperature: 1.050000 Total energy: -623.843753 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -623.843753 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -623.843753 (E_RNA) where: Base-Base interactions energy: -434.270 where: short stacking energy: -170.660 Base-Backbone interact. energy: -0.926 local terms energy: -188.648220 where: bonds (distance) C4'-P energy: -41.674 bonds (distance) P-C4' energy: -35.065 flat angles C4'-P-C4' energy: -43.091 flat angles P-C4'-P energy: -29.307 tors. eta vs tors. theta energy: -39.511 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 120 Temperature: 1.100000 Total energy: -496.726694 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -496.726694 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -496.726694 (E_RNA) where: Base-Base interactions energy: -319.125 where: short stacking energy: -151.571 Base-Backbone interact. energy: 0.810 local terms energy: -178.412061 where: bonds (distance) C4'-P energy: -34.569 bonds (distance) P-C4' energy: -39.989 flat angles C4'-P-C4' energy: -38.365 flat angles P-C4'-P energy: -26.239 tors. eta vs tors. theta energy: -39.250 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: 6, replica: 6 ===================================== Write number: 120 Temperature: 1.150000 Total energy: -497.887528 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -497.887528 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.887528 (E_RNA) where: Base-Base interactions energy: -325.804 where: short stacking energy: -144.019 Base-Backbone interact. energy: -0.157 local terms energy: -171.926197 where: bonds (distance) C4'-P energy: -38.345 bonds (distance) P-C4' energy: -38.986 flat angles C4'-P-C4' energy: -31.893 flat angles P-C4'-P energy: -21.723 tors. eta vs tors. theta energy: -40.979 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 120 Temperature: 1.200000 Total energy: -465.085192 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -465.085192 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -465.085192 (E_RNA) where: Base-Base interactions energy: -275.070 where: short stacking energy: -135.610 Base-Backbone interact. energy: -1.848 local terms energy: -188.167024 where: bonds (distance) C4'-P energy: -34.543 bonds (distance) P-C4' energy: -42.106 flat angles C4'-P-C4' energy: -41.174 flat angles P-C4'-P energy: -31.620 tors. eta vs tors. theta energy: -38.725 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: 8, replica: 9 ===================================== Write number: 120 Temperature: 1.250000 Total energy: -352.287712 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -352.287712 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -352.287712 (E_RNA) where: Base-Base interactions energy: -212.689 where: short stacking energy: -103.134 Base-Backbone interact. energy: 6.323 local terms energy: -145.921462 where: bonds (distance) C4'-P energy: -37.442 bonds (distance) P-C4' energy: -31.548 flat angles C4'-P-C4' energy: -35.561 flat angles P-C4'-P energy: -24.926 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: 9, replica: 5 ===================================== Write number: 120 Temperature: 1.300000 Total energy: -188.785479 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -188.785479 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -188.785479 (E_RNA) where: Base-Base interactions energy: -65.501 where: short stacking energy: -49.061 Base-Backbone interact. energy: -0.814 local terms energy: -122.470068 where: bonds (distance) C4'-P energy: -32.534 bonds (distance) P-C4' energy: -37.540 flat angles C4'-P-C4' energy: -27.471 flat angles P-C4'-P energy: -21.850 tors. eta vs tors. theta energy: -3.074 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: 10, replica: 10 ===================================== Write number: 120 Temperature: 1.350000 Total energy: -175.386092 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -175.386092 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -175.386092 (E_RNA) where: Base-Base interactions energy: -51.283 where: short stacking energy: -39.646 Base-Backbone interact. energy: -0.877 local terms energy: -123.226722 where: bonds (distance) C4'-P energy: -37.910 bonds (distance) P-C4' energy: -29.261 flat angles C4'-P-C4' energy: -41.372 flat angles P-C4'-P energy: -16.254 tors. eta vs tors. theta energy: 1.569 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 121 Temperature: 0.900000 Total energy: -700.969353 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -700.969353 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -700.969353 (E_RNA) where: Base-Base interactions energy: -474.428 where: short stacking energy: -208.963 Base-Backbone interact. energy: -0.519 local terms energy: -226.022207 where: bonds (distance) C4'-P energy: -44.626 bonds (distance) P-C4' energy: -37.913 flat angles C4'-P-C4' energy: -43.885 flat angles P-C4'-P energy: -32.544 tors. eta vs tors. theta energy: -67.054 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: 2, replica: 7 ===================================== Write number: 121 Temperature: 0.950000 Total energy: -637.854416 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -637.854416 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -637.854416 (E_RNA) where: Base-Base interactions energy: -413.090 where: short stacking energy: -174.761 Base-Backbone interact. energy: -0.332 local terms energy: -224.432607 where: bonds (distance) C4'-P energy: -46.230 bonds (distance) P-C4' energy: -40.946 flat angles C4'-P-C4' energy: -47.261 flat angles P-C4'-P energy: -31.372 tors. eta vs tors. theta energy: -58.623 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 121 Temperature: 1.000000 Total energy: -632.853135 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -632.853135 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -632.853135 (E_RNA) where: Base-Base interactions energy: -437.458 where: short stacking energy: -183.209 Base-Backbone interact. energy: -0.173 local terms energy: -195.222293 where: bonds (distance) C4'-P energy: -28.846 bonds (distance) P-C4' energy: -34.710 flat angles C4'-P-C4' energy: -36.628 flat angles P-C4'-P energy: -30.910 tors. eta vs tors. theta energy: -64.129 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 121 Temperature: 1.050000 Total energy: -616.175829 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -616.175829 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -616.175829 (E_RNA) where: Base-Base interactions energy: -438.355 where: short stacking energy: -174.036 Base-Backbone interact. energy: 0.407 local terms energy: -178.227626 where: bonds (distance) C4'-P energy: -38.943 bonds (distance) P-C4' energy: -33.493 flat angles C4'-P-C4' energy: -34.283 flat angles P-C4'-P energy: -20.683 tors. eta vs tors. theta energy: -50.825 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: 5, replica: 4 ===================================== Write number: 121 Temperature: 1.100000 Total energy: -490.533241 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -490.533241 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.533241 (E_RNA) where: Base-Base interactions energy: -314.546 where: short stacking energy: -164.812 Base-Backbone interact. energy: -0.660 local terms energy: -175.327962 where: bonds (distance) C4'-P energy: -36.704 bonds (distance) P-C4' energy: -41.958 flat angles C4'-P-C4' energy: -31.602 flat angles P-C4'-P energy: -24.335 tors. eta vs tors. theta energy: -40.729 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: 121 Temperature: 1.150000 Total energy: -497.893542 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -497.893542 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.893542 (E_RNA) where: Base-Base interactions energy: -316.863 where: short stacking energy: -158.565 Base-Backbone interact. energy: -0.859 local terms energy: -180.172070 where: bonds (distance) C4'-P energy: -25.140 bonds (distance) P-C4' energy: -39.966 flat angles C4'-P-C4' energy: -41.965 flat angles P-C4'-P energy: -31.370 tors. eta vs tors. theta energy: -41.731 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 121 Temperature: 1.200000 Total energy: -421.027347 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -421.027347 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -421.027347 (E_RNA) where: Base-Base interactions energy: -261.183 where: short stacking energy: -112.742 Base-Backbone interact. energy: -0.255 local terms energy: -159.589442 where: bonds (distance) C4'-P energy: -36.018 bonds (distance) P-C4' energy: -29.428 flat angles C4'-P-C4' energy: -37.982 flat angles P-C4'-P energy: -28.792 tors. eta vs tors. theta energy: -27.370 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: 9 ===================================== Write number: 121 Temperature: 1.250000 Total energy: -370.864503 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -370.864503 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -370.864503 (E_RNA) where: Base-Base interactions energy: -230.103 where: short stacking energy: -107.229 Base-Backbone interact. energy: -0.879 local terms energy: -139.882795 where: bonds (distance) C4'-P energy: -32.494 bonds (distance) P-C4' energy: -31.789 flat angles C4'-P-C4' energy: -36.935 flat angles P-C4'-P energy: -18.977 tors. eta vs tors. theta energy: -19.688 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: 9, replica: 5 ===================================== Write number: 121 Temperature: 1.300000 Total energy: -195.202688 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -195.202688 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -195.202688 (E_RNA) where: Base-Base interactions energy: -78.261 where: short stacking energy: -60.237 Base-Backbone interact. energy: 3.481 local terms energy: -120.422327 where: bonds (distance) C4'-P energy: -33.815 bonds (distance) P-C4' energy: -43.709 flat angles C4'-P-C4' energy: -30.257 flat angles P-C4'-P energy: -20.203 tors. eta vs tors. theta energy: 7.563 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 121 Temperature: 1.350000 Total energy: -187.532340 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -187.532340 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -187.532340 (E_RNA) where: Base-Base interactions energy: -82.249 where: short stacking energy: -49.651 Base-Backbone interact. energy: -1.138 local terms energy: -104.145243 where: bonds (distance) C4'-P energy: -32.564 bonds (distance) P-C4' energy: -26.136 flat angles C4'-P-C4' energy: -36.043 flat angles P-C4'-P energy: -20.219 tors. eta vs tors. theta energy: 10.818 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 122 Temperature: 0.900000 Total energy: -693.854030 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -693.854030 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -693.854030 (E_RNA) where: Base-Base interactions energy: -476.914 where: short stacking energy: -199.786 Base-Backbone interact. energy: -0.133 local terms energy: -216.807739 where: bonds (distance) C4'-P energy: -31.023 bonds (distance) P-C4' energy: -41.348 flat angles C4'-P-C4' energy: -48.803 flat angles P-C4'-P energy: -30.384 tors. eta vs tors. theta energy: -65.250 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 122 Temperature: 0.950000 Total energy: -660.215435 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -660.215435 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -660.215435 (E_RNA) where: Base-Base interactions energy: -450.107 where: short stacking energy: -198.516 Base-Backbone interact. energy: 2.376 local terms energy: -212.484545 where: bonds (distance) C4'-P energy: -33.965 bonds (distance) P-C4' energy: -39.702 flat angles C4'-P-C4' energy: -47.358 flat angles P-C4'-P energy: -32.095 tors. eta vs tors. theta energy: -59.364 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: 2 ===================================== Write number: 122 Temperature: 1.000000 Total energy: -645.005431 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -645.005431 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -645.005431 (E_RNA) where: Base-Base interactions energy: -433.377 where: short stacking energy: -191.763 Base-Backbone interact. energy: -0.261 local terms energy: -211.367110 where: bonds (distance) C4'-P energy: -43.064 bonds (distance) P-C4' energy: -34.362 flat angles C4'-P-C4' energy: -42.412 flat angles P-C4'-P energy: -28.716 tors. eta vs tors. theta energy: -62.814 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 122 Temperature: 1.050000 Total energy: -625.655945 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -625.655945 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -625.655945 (E_RNA) where: Base-Base interactions energy: -443.412 where: short stacking energy: -178.401 Base-Backbone interact. energy: -0.061 local terms energy: -182.183008 where: bonds (distance) C4'-P energy: -26.506 bonds (distance) P-C4' energy: -47.167 flat angles C4'-P-C4' energy: -36.834 flat angles P-C4'-P energy: -27.145 tors. eta vs tors. theta energy: -44.531 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 122 Temperature: 1.100000 Total energy: -515.691786 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.691786 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.691786 (E_RNA) where: Base-Base interactions energy: -342.593 where: short stacking energy: -142.908 Base-Backbone interact. energy: -0.461 local terms energy: -172.637234 where: bonds (distance) C4'-P energy: -31.950 bonds (distance) P-C4' energy: -40.492 flat angles C4'-P-C4' energy: -43.259 flat angles P-C4'-P energy: -21.214 tors. eta vs tors. theta energy: -35.721 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 122 Temperature: 1.150000 Total energy: -489.312820 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -489.312820 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -489.312820 (E_RNA) where: Base-Base interactions energy: -305.883 where: short stacking energy: -131.568 Base-Backbone interact. energy: -0.735 local terms energy: -182.695344 where: bonds (distance) C4'-P energy: -38.480 bonds (distance) P-C4' energy: -40.370 flat angles C4'-P-C4' energy: -40.245 flat angles P-C4'-P energy: -28.839 tors. eta vs tors. theta energy: -34.761 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 122 Temperature: 1.200000 Total energy: -386.965817 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -386.965817 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -386.965817 (E_RNA) where: Base-Base interactions energy: -237.461 where: short stacking energy: -113.776 Base-Backbone interact. energy: -0.168 local terms energy: -149.336188 where: bonds (distance) C4'-P energy: -36.474 bonds (distance) P-C4' energy: -33.944 flat angles C4'-P-C4' energy: -36.232 flat angles P-C4'-P energy: -22.105 tors. eta vs tors. theta energy: -20.581 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 122 Temperature: 1.250000 Total energy: -407.194556 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -407.194556 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -407.194556 (E_RNA) where: Base-Base interactions energy: -260.137 where: short stacking energy: -116.194 Base-Backbone interact. energy: -0.194 local terms energy: -146.863575 where: bonds (distance) C4'-P energy: -27.601 bonds (distance) P-C4' energy: -35.963 flat angles C4'-P-C4' energy: -32.866 flat angles P-C4'-P energy: -22.447 tors. eta vs tors. theta energy: -27.987 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 122 Temperature: 1.300000 Total energy: -214.632059 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -214.632059 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -214.632059 (E_RNA) where: Base-Base interactions energy: -76.553 where: short stacking energy: -64.296 Base-Backbone interact. energy: 2.125 local terms energy: -140.203552 where: bonds (distance) C4'-P energy: -40.986 bonds (distance) P-C4' energy: -44.218 flat angles C4'-P-C4' energy: -26.940 flat angles P-C4'-P energy: -19.690 tors. eta vs tors. theta energy: -8.370 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: 122 Temperature: 1.350000 Total energy: -175.723365 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -175.723365 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -175.723365 (E_RNA) where: Base-Base interactions energy: -75.550 where: short stacking energy: -66.043 Base-Backbone interact. energy: -0.243 local terms energy: -99.930823 where: bonds (distance) C4'-P energy: -39.162 bonds (distance) P-C4' energy: -22.984 flat angles C4'-P-C4' energy: -20.324 flat angles P-C4'-P energy: -13.906 tors. eta vs tors. theta energy: -3.554 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: 1, replica: 3 ===================================== Write number: 123 Temperature: 0.900000 Total energy: -690.590683 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -690.590683 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -690.590683 (E_RNA) where: Base-Base interactions energy: -477.888 where: short stacking energy: -200.791 Base-Backbone interact. energy: -1.172 local terms energy: -211.530515 where: bonds (distance) C4'-P energy: -34.134 bonds (distance) P-C4' energy: -45.495 flat angles C4'-P-C4' energy: -44.168 flat angles P-C4'-P energy: -23.385 tors. eta vs tors. theta energy: -64.347 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: 123 Temperature: 0.950000 Total energy: -656.773770 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -656.773770 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -656.773770 (E_RNA) where: Base-Base interactions energy: -440.596 where: short stacking energy: -190.841 Base-Backbone interact. energy: -0.431 local terms energy: -215.747327 where: bonds (distance) C4'-P energy: -36.772 bonds (distance) P-C4' energy: -40.102 flat angles C4'-P-C4' energy: -49.045 flat angles P-C4'-P energy: -31.855 tors. eta vs tors. theta energy: -57.973 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 123 Temperature: 1.000000 Total energy: -647.500459 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -647.500459 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -647.500459 (E_RNA) where: Base-Base interactions energy: -442.338 where: short stacking energy: -211.268 Base-Backbone interact. energy: -0.368 local terms energy: -204.793914 where: bonds (distance) C4'-P energy: -35.136 bonds (distance) P-C4' energy: -28.536 flat angles C4'-P-C4' energy: -44.724 flat angles P-C4'-P energy: -28.040 tors. eta vs tors. theta energy: -68.358 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 123 Temperature: 1.050000 Total energy: -604.949626 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.949626 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.949626 (E_RNA) where: Base-Base interactions energy: -436.161 where: short stacking energy: -166.511 Base-Backbone interact. energy: -0.277 local terms energy: -168.511016 where: bonds (distance) C4'-P energy: -36.157 bonds (distance) P-C4' energy: -31.636 flat angles C4'-P-C4' energy: -36.331 flat angles P-C4'-P energy: -25.955 tors. eta vs tors. theta energy: -38.432 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 123 Temperature: 1.100000 Total energy: -506.826962 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -506.826962 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.826962 (E_RNA) where: Base-Base interactions energy: -331.742 where: short stacking energy: -146.840 Base-Backbone interact. energy: -2.783 local terms energy: -172.301572 where: bonds (distance) C4'-P energy: -32.898 bonds (distance) P-C4' energy: -32.162 flat angles C4'-P-C4' energy: -38.785 flat angles P-C4'-P energy: -27.738 tors. eta vs tors. theta energy: -40.718 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 123 Temperature: 1.150000 Total energy: -411.254964 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -411.254964 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -411.254964 (E_RNA) where: Base-Base interactions energy: -246.900 where: short stacking energy: -112.707 Base-Backbone interact. energy: 0.119 local terms energy: -164.473931 where: bonds (distance) C4'-P energy: -40.938 bonds (distance) P-C4' energy: -44.831 flat angles C4'-P-C4' energy: -24.683 flat angles P-C4'-P energy: -25.200 tors. eta vs tors. theta energy: -28.822 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 123 Temperature: 1.200000 Total energy: -459.236093 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -459.236093 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -459.236093 (E_RNA) where: Base-Base interactions energy: -280.087 where: short stacking energy: -142.258 Base-Backbone interact. energy: 2.376 local terms energy: -181.524773 where: bonds (distance) C4'-P energy: -43.257 bonds (distance) P-C4' energy: -40.048 flat angles C4'-P-C4' energy: -29.888 flat angles P-C4'-P energy: -29.928 tors. eta vs tors. theta energy: -38.403 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: 8, replica: 6 ===================================== Write number: 123 Temperature: 1.250000 Total energy: -400.078640 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -400.078640 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -400.078640 (E_RNA) where: Base-Base interactions energy: -257.936 where: short stacking energy: -114.886 Base-Backbone interact. energy: -0.725 local terms energy: -141.417708 where: bonds (distance) C4'-P energy: -38.255 bonds (distance) P-C4' energy: -32.810 flat angles C4'-P-C4' energy: -31.319 flat angles P-C4'-P energy: -20.275 tors. eta vs tors. theta energy: -18.757 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 123 Temperature: 1.300000 Total energy: -205.165217 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -205.165217 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -205.165217 (E_RNA) where: Base-Base interactions energy: -72.179 where: short stacking energy: -59.899 Base-Backbone interact. energy: -0.847 local terms energy: -132.139907 where: bonds (distance) C4'-P energy: -37.274 bonds (distance) P-C4' energy: -48.201 flat angles C4'-P-C4' energy: -31.505 flat angles P-C4'-P energy: -15.410 tors. eta vs tors. theta energy: 0.251 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 123 Temperature: 1.350000 Total energy: -173.197470 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -173.197470 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -173.197470 (E_RNA) where: Base-Base interactions energy: -65.522 where: short stacking energy: -49.488 Base-Backbone interact. energy: -0.282 local terms energy: -107.393208 where: bonds (distance) C4'-P energy: -27.983 bonds (distance) P-C4' energy: -38.064 flat angles C4'-P-C4' energy: -26.605 flat angles P-C4'-P energy: -21.741 tors. eta vs tors. theta energy: 6.999 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: 3 ===================================== Write number: 124 Temperature: 0.900000 Total energy: -693.338222 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -693.338222 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -693.338222 (E_RNA) where: Base-Base interactions energy: -468.277 where: short stacking energy: -199.198 Base-Backbone interact. energy: -0.143 local terms energy: -224.918231 where: bonds (distance) C4'-P energy: -39.481 bonds (distance) P-C4' energy: -41.444 flat angles C4'-P-C4' energy: -49.575 flat angles P-C4'-P energy: -27.015 tors. eta vs tors. theta energy: -67.403 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: 7 ===================================== Write number: 124 Temperature: 0.950000 Total energy: -678.884387 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -678.884387 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -678.884387 (E_RNA) where: Base-Base interactions energy: -457.977 where: short stacking energy: -200.495 Base-Backbone interact. energy: -1.751 local terms energy: -219.155891 where: bonds (distance) C4'-P energy: -37.964 bonds (distance) P-C4' energy: -40.521 flat angles C4'-P-C4' energy: -44.626 flat angles P-C4'-P energy: -36.017 tors. eta vs tors. theta energy: -60.028 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 124 Temperature: 1.000000 Total energy: -618.800205 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -618.800205 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -618.800205 (E_RNA) where: Base-Base interactions energy: -427.774 where: short stacking energy: -169.586 Base-Backbone interact. energy: -1.190 local terms energy: -189.835774 where: bonds (distance) C4'-P energy: -43.954 bonds (distance) P-C4' energy: -36.450 flat angles C4'-P-C4' energy: -40.491 flat angles P-C4'-P energy: -32.703 tors. eta vs tors. theta energy: -36.237 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 124 Temperature: 1.050000 Total energy: -611.167809 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.167809 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.167809 (E_RNA) where: Base-Base interactions energy: -408.285 where: short stacking energy: -190.353 Base-Backbone interact. energy: 0.560 local terms energy: -203.442934 where: bonds (distance) C4'-P energy: -37.014 bonds (distance) P-C4' energy: -34.964 flat angles C4'-P-C4' energy: -42.045 flat angles P-C4'-P energy: -30.158 tors. eta vs tors. theta energy: -59.262 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 124 Temperature: 1.100000 Total energy: -527.762792 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.762792 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.762792 (E_RNA) where: Base-Base interactions energy: -348.686 where: short stacking energy: -155.267 Base-Backbone interact. energy: -0.637 local terms energy: -178.438921 where: bonds (distance) C4'-P energy: -33.742 bonds (distance) P-C4' energy: -39.036 flat angles C4'-P-C4' energy: -41.564 flat angles P-C4'-P energy: -20.835 tors. eta vs tors. theta energy: -43.262 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: 124 Temperature: 1.150000 Total energy: -449.473150 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -449.473150 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -449.473150 (E_RNA) where: Base-Base interactions energy: -271.145 where: short stacking energy: -137.786 Base-Backbone interact. energy: -0.909 local terms energy: -177.419143 where: bonds (distance) C4'-P energy: -36.865 bonds (distance) P-C4' energy: -40.187 flat angles C4'-P-C4' energy: -44.371 flat angles P-C4'-P energy: -24.495 tors. eta vs tors. theta energy: -31.501 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 124 Temperature: 1.200000 Total energy: -448.683043 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -448.683043 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -448.683043 (E_RNA) where: Base-Base interactions energy: -285.279 where: short stacking energy: -132.571 Base-Backbone interact. energy: -0.107 local terms energy: -163.297485 where: bonds (distance) C4'-P energy: -35.487 bonds (distance) P-C4' energy: -34.200 flat angles C4'-P-C4' energy: -36.137 flat angles P-C4'-P energy: -18.478 tors. eta vs tors. theta energy: -38.997 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: 4 ===================================== Write number: 124 Temperature: 1.250000 Total energy: -455.030028 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -455.030028 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -455.030028 (E_RNA) where: Base-Base interactions energy: -283.821 where: short stacking energy: -130.609 Base-Backbone interact. energy: -0.314 local terms energy: -170.895279 where: bonds (distance) C4'-P energy: -34.981 bonds (distance) P-C4' energy: -35.640 flat angles C4'-P-C4' energy: -37.567 flat angles P-C4'-P energy: -24.559 tors. eta vs tors. theta energy: -38.148 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 124 Temperature: 1.300000 Total energy: -187.348810 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -187.348810 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -187.348810 (E_RNA) where: Base-Base interactions energy: -65.299 where: short stacking energy: -64.172 Base-Backbone interact. energy: 0.854 local terms energy: -122.903589 where: bonds (distance) C4'-P energy: -31.416 bonds (distance) P-C4' energy: -38.556 flat angles C4'-P-C4' energy: -29.420 flat angles P-C4'-P energy: -24.107 tors. eta vs tors. theta energy: 0.596 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 124 Temperature: 1.350000 Total energy: -187.834401 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -187.834401 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -187.834401 (E_RNA) where: Base-Base interactions energy: -76.963 where: short stacking energy: -63.465 Base-Backbone interact. energy: -1.053 local terms energy: -109.819021 where: bonds (distance) C4'-P energy: -36.588 bonds (distance) P-C4' energy: -36.442 flat angles C4'-P-C4' energy: -25.889 flat angles P-C4'-P energy: -9.895 tors. eta vs tors. theta energy: -1.005 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: 3 ===================================== Write number: 125 Temperature: 0.900000 Total energy: -719.449442 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -719.449442 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -719.449442 (E_RNA) where: Base-Base interactions energy: -494.350 where: short stacking energy: -197.929 Base-Backbone interact. energy: -0.776 local terms energy: -224.323490 where: bonds (distance) C4'-P energy: -39.754 bonds (distance) P-C4' energy: -43.156 flat angles C4'-P-C4' energy: -48.296 flat angles P-C4'-P energy: -27.990 tors. eta vs tors. theta energy: -65.127 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: 2, replica: 7 ===================================== Write number: 125 Temperature: 0.950000 Total energy: -684.359762 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -684.359762 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -684.359762 (E_RNA) where: Base-Base interactions energy: -462.347 where: short stacking energy: -209.890 Base-Backbone interact. energy: -0.083 local terms energy: -221.929666 where: bonds (distance) C4'-P energy: -41.412 bonds (distance) P-C4' energy: -35.340 flat angles C4'-P-C4' energy: -48.796 flat angles P-C4'-P energy: -35.156 tors. eta vs tors. theta energy: -61.225 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: 1 ===================================== Write number: 125 Temperature: 1.000000 Total energy: -608.647887 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.647887 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.647887 (E_RNA) where: Base-Base interactions energy: -433.461 where: short stacking energy: -167.445 Base-Backbone interact. energy: 0.853 local terms energy: -176.039811 where: bonds (distance) C4'-P energy: -32.351 bonds (distance) P-C4' energy: -34.593 flat angles C4'-P-C4' energy: -45.443 flat angles P-C4'-P energy: -23.685 tors. eta vs tors. theta energy: -39.967 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 125 Temperature: 1.050000 Total energy: -638.200352 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -638.200352 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -638.200352 (E_RNA) where: Base-Base interactions energy: -425.845 where: short stacking energy: -178.342 Base-Backbone interact. energy: -0.012 local terms energy: -212.343613 where: bonds (distance) C4'-P energy: -37.409 bonds (distance) P-C4' energy: -36.234 flat angles C4'-P-C4' energy: -45.794 flat angles P-C4'-P energy: -30.131 tors. eta vs tors. theta energy: -62.775 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 125 Temperature: 1.100000 Total energy: -550.506218 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.506218 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.506218 (E_RNA) where: Base-Base interactions energy: -369.327 where: short stacking energy: -157.274 Base-Backbone interact. energy: 0.686 local terms energy: -181.864588 where: bonds (distance) C4'-P energy: -35.879 bonds (distance) P-C4' energy: -37.328 flat angles C4'-P-C4' energy: -46.981 flat angles P-C4'-P energy: -20.698 tors. eta vs tors. theta energy: -40.979 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 125 Temperature: 1.150000 Total energy: -472.215419 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -472.215419 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -472.215419 (E_RNA) where: Base-Base interactions energy: -296.122 where: short stacking energy: -148.855 Base-Backbone interact. energy: -1.461 local terms energy: -174.631859 where: bonds (distance) C4'-P energy: -36.803 bonds (distance) P-C4' energy: -41.033 flat angles C4'-P-C4' energy: -40.517 flat angles P-C4'-P energy: -18.527 tors. eta vs tors. theta energy: -37.752 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: 9 ===================================== Write number: 125 Temperature: 1.200000 Total energy: -437.841652 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -437.841652 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -437.841652 (E_RNA) where: Base-Base interactions energy: -273.698 where: short stacking energy: -141.206 Base-Backbone interact. energy: -0.365 local terms energy: -163.778393 where: bonds (distance) C4'-P energy: -30.257 bonds (distance) P-C4' energy: -37.124 flat angles C4'-P-C4' energy: -37.991 flat angles P-C4'-P energy: -24.048 tors. eta vs tors. theta energy: -34.358 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 125 Temperature: 1.250000 Total energy: -446.965662 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -446.965662 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -446.965662 (E_RNA) where: Base-Base interactions energy: -268.190 where: short stacking energy: -125.950 Base-Backbone interact. energy: -1.633 local terms energy: -177.143449 where: bonds (distance) C4'-P energy: -35.892 bonds (distance) P-C4' energy: -32.328 flat angles C4'-P-C4' energy: -44.599 flat angles P-C4'-P energy: -24.710 tors. eta vs tors. theta energy: -39.614 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: 5 ===================================== Write number: 125 Temperature: 1.300000 Total energy: -272.991446 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -272.991446 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -272.991446 (E_RNA) where: Base-Base interactions energy: -154.753 where: short stacking energy: -82.926 Base-Backbone interact. energy: -0.923 local terms energy: -117.315718 where: bonds (distance) C4'-P energy: -26.770 bonds (distance) P-C4' energy: -31.403 flat angles C4'-P-C4' energy: -28.339 flat angles P-C4'-P energy: -20.321 tors. eta vs tors. theta energy: -10.484 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 125 Temperature: 1.350000 Total energy: -166.839555 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -166.839555 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -166.839555 (E_RNA) where: Base-Base interactions energy: -70.242 where: short stacking energy: -58.907 Base-Backbone interact. energy: 4.193 local terms energy: -100.790217 where: bonds (distance) C4'-P energy: -34.020 bonds (distance) P-C4' energy: -34.212 flat angles C4'-P-C4' energy: -27.116 flat angles P-C4'-P energy: -7.901 tors. eta vs tors. theta energy: 2.459 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 126 Temperature: 0.900000 Total energy: -682.765171 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -682.765171 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -682.765171 (E_RNA) where: Base-Base interactions energy: -448.800 where: short stacking energy: -206.681 Base-Backbone interact. energy: -0.514 local terms energy: -233.450678 where: bonds (distance) C4'-P energy: -41.912 bonds (distance) P-C4' energy: -42.110 flat angles C4'-P-C4' energy: -48.786 flat angles P-C4'-P energy: -34.559 tors. eta vs tors. theta energy: -66.083 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: 3 ===================================== Write number: 126 Temperature: 0.950000 Total energy: -698.826667 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -698.826667 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -698.826667 (E_RNA) where: Base-Base interactions energy: -486.066 where: short stacking energy: -203.461 Base-Backbone interact. energy: 2.005 local terms energy: -214.765921 where: bonds (distance) C4'-P energy: -36.131 bonds (distance) P-C4' energy: -40.948 flat angles C4'-P-C4' energy: -41.000 flat angles P-C4'-P energy: -29.886 tors. eta vs tors. theta energy: -66.801 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 126 Temperature: 1.000000 Total energy: -640.506021 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -640.506021 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -640.506021 (E_RNA) where: Base-Base interactions energy: -428.615 where: short stacking energy: -186.645 Base-Backbone interact. energy: -0.131 local terms energy: -211.760007 where: bonds (distance) C4'-P energy: -43.607 bonds (distance) P-C4' energy: -46.257 flat angles C4'-P-C4' energy: -42.336 flat angles P-C4'-P energy: -20.657 tors. eta vs tors. theta energy: -58.904 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: 1 ===================================== Write number: 126 Temperature: 1.050000 Total energy: -606.115748 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.115748 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.115748 (E_RNA) where: Base-Base interactions energy: -411.140 where: short stacking energy: -154.146 Base-Backbone interact. energy: -1.367 local terms energy: -193.608937 where: bonds (distance) C4'-P energy: -39.999 bonds (distance) P-C4' energy: -45.540 flat angles C4'-P-C4' energy: -39.261 flat angles P-C4'-P energy: -25.596 tors. eta vs tors. theta energy: -43.214 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: 5, replica: 8 ===================================== Write number: 126 Temperature: 1.100000 Total energy: -543.463456 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.463456 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.463456 (E_RNA) where: Base-Base interactions energy: -371.296 where: short stacking energy: -174.657 Base-Backbone interact. energy: -0.518 local terms energy: -171.650101 where: bonds (distance) C4'-P energy: -34.963 bonds (distance) P-C4' energy: -33.522 flat angles C4'-P-C4' energy: -38.924 flat angles P-C4'-P energy: -25.385 tors. eta vs tors. theta energy: -38.856 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: 6 ===================================== Write number: 126 Temperature: 1.150000 Total energy: -541.104539 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.104539 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.104539 (E_RNA) where: Base-Base interactions energy: -353.823 where: short stacking energy: -167.961 Base-Backbone interact. energy: -1.582 local terms energy: -185.699962 where: bonds (distance) C4'-P energy: -39.041 bonds (distance) P-C4' energy: -33.374 flat angles C4'-P-C4' energy: -47.482 flat angles P-C4'-P energy: -26.402 tors. eta vs tors. theta energy: -39.400 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 126 Temperature: 1.200000 Total energy: -452.489803 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -452.489803 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -452.489803 (E_RNA) where: Base-Base interactions energy: -273.385 where: short stacking energy: -139.974 Base-Backbone interact. energy: -0.904 local terms energy: -178.200226 where: bonds (distance) C4'-P energy: -38.775 bonds (distance) P-C4' energy: -41.163 flat angles C4'-P-C4' energy: -36.682 flat angles P-C4'-P energy: -21.903 tors. eta vs tors. theta energy: -39.677 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: 9 ===================================== Write number: 126 Temperature: 1.250000 Total energy: -410.633831 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -410.633831 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -410.633831 (E_RNA) where: Base-Base interactions energy: -246.025 where: short stacking energy: -121.820 Base-Backbone interact. energy: -0.807 local terms energy: -163.801077 where: bonds (distance) C4'-P energy: -29.377 bonds (distance) P-C4' energy: -38.851 flat angles C4'-P-C4' energy: -37.028 flat angles P-C4'-P energy: -25.913 tors. eta vs tors. theta energy: -32.631 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 126 Temperature: 1.300000 Total energy: -205.817043 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -205.817043 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -205.817043 (E_RNA) where: Base-Base interactions energy: -83.440 where: short stacking energy: -59.315 Base-Backbone interact. energy: -0.624 local terms energy: -121.753084 where: bonds (distance) C4'-P energy: -34.713 bonds (distance) P-C4' energy: -35.282 flat angles C4'-P-C4' energy: -23.564 flat angles P-C4'-P energy: -22.588 tors. eta vs tors. theta energy: -5.606 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: 10, replica: 5 ===================================== Write number: 126 Temperature: 1.350000 Total energy: -273.227619 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -273.227619 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -273.227619 (E_RNA) where: Base-Base interactions energy: -146.586 where: short stacking energy: -91.587 Base-Backbone interact. energy: 1.775 local terms energy: -128.417059 where: bonds (distance) C4'-P energy: -35.143 bonds (distance) P-C4' energy: -35.675 flat angles C4'-P-C4' energy: -28.502 flat angles P-C4'-P energy: -21.331 tors. eta vs tors. theta energy: -7.766 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: 7 ===================================== Write number: 127 Temperature: 0.900000 Total energy: -685.779725 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -685.779725 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -685.779725 (E_RNA) where: Base-Base interactions energy: -464.645 where: short stacking energy: -208.869 Base-Backbone interact. energy: -0.642 local terms energy: -220.492508 where: bonds (distance) C4'-P energy: -37.080 bonds (distance) P-C4' energy: -38.740 flat angles C4'-P-C4' energy: -44.548 flat angles P-C4'-P energy: -33.604 tors. eta vs tors. theta energy: -66.520 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 127 Temperature: 0.950000 Total energy: -690.359947 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -690.359947 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -690.359947 (E_RNA) where: Base-Base interactions energy: -474.983 where: short stacking energy: -193.839 Base-Backbone interact. energy: -0.855 local terms energy: -214.521468 where: bonds (distance) C4'-P energy: -44.377 bonds (distance) P-C4' energy: -41.507 flat angles C4'-P-C4' energy: -45.255 flat angles P-C4'-P energy: -27.975 tors. eta vs tors. theta energy: -55.407 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 127 Temperature: 1.000000 Total energy: -627.506007 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -627.506007 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -627.506007 (E_RNA) where: Base-Base interactions energy: -422.677 where: short stacking energy: -200.855 Base-Backbone interact. energy: -1.053 local terms energy: -203.775929 where: bonds (distance) C4'-P energy: -34.176 bonds (distance) P-C4' energy: -34.641 flat angles C4'-P-C4' energy: -36.788 flat angles P-C4'-P energy: -32.827 tors. eta vs tors. theta energy: -65.342 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 127 Temperature: 1.050000 Total energy: -620.387226 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -620.387226 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -620.387226 (E_RNA) where: Base-Base interactions energy: -450.767 where: short stacking energy: -167.552 Base-Backbone interact. energy: 0.604 local terms energy: -170.224312 where: bonds (distance) C4'-P energy: -38.846 bonds (distance) P-C4' energy: -20.852 flat angles C4'-P-C4' energy: -40.685 flat angles P-C4'-P energy: -26.721 tors. eta vs tors. theta energy: -43.121 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 127 Temperature: 1.100000 Total energy: -552.804405 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.804405 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.804405 (E_RNA) where: Base-Base interactions energy: -368.365 where: short stacking energy: -159.127 Base-Backbone interact. energy: -0.370 local terms energy: -184.069786 where: bonds (distance) C4'-P energy: -41.843 bonds (distance) P-C4' energy: -40.014 flat angles C4'-P-C4' energy: -37.687 flat angles P-C4'-P energy: -21.297 tors. eta vs tors. theta energy: -43.229 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 127 Temperature: 1.150000 Total energy: -536.605409 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.605409 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.605409 (E_RNA) where: Base-Base interactions energy: -365.582 where: short stacking energy: -161.555 Base-Backbone interact. energy: -0.482 local terms energy: -170.541752 where: bonds (distance) C4'-P energy: -38.460 bonds (distance) P-C4' energy: -23.469 flat angles C4'-P-C4' energy: -40.195 flat angles P-C4'-P energy: -26.241 tors. eta vs tors. theta energy: -42.177 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 127 Temperature: 1.200000 Total energy: -436.756480 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -436.756480 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -436.756480 (E_RNA) where: Base-Base interactions energy: -284.642 where: short stacking energy: -141.144 Base-Backbone interact. energy: -2.884 local terms energy: -149.229997 where: bonds (distance) C4'-P energy: -27.078 bonds (distance) P-C4' energy: -29.649 flat angles C4'-P-C4' energy: -29.895 flat angles P-C4'-P energy: -24.359 tors. eta vs tors. theta energy: -38.249 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 127 Temperature: 1.250000 Total energy: -410.012843 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -410.012843 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -410.012843 (E_RNA) where: Base-Base interactions energy: -268.946 where: short stacking energy: -145.226 Base-Backbone interact. energy: -0.550 local terms energy: -140.517126 where: bonds (distance) C4'-P energy: -28.271 bonds (distance) P-C4' energy: -23.050 flat angles C4'-P-C4' energy: -36.004 flat angles P-C4'-P energy: -13.957 tors. eta vs tors. theta energy: -39.235 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: 9, replica: 10 ===================================== Write number: 127 Temperature: 1.300000 Total energy: -190.343960 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -190.343960 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -190.343960 (E_RNA) where: Base-Base interactions energy: -57.229 where: short stacking energy: -52.192 Base-Backbone interact. energy: 0.192 local terms energy: -133.307184 where: bonds (distance) C4'-P energy: -35.318 bonds (distance) P-C4' energy: -43.698 flat angles C4'-P-C4' energy: -34.234 flat angles P-C4'-P energy: -19.939 tors. eta vs tors. theta energy: -0.118 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 127 Temperature: 1.350000 Total energy: -278.767152 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -278.767152 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -278.767152 (E_RNA) where: Base-Base interactions energy: -152.141 where: short stacking energy: -84.992 Base-Backbone interact. energy: -0.463 local terms energy: -126.163112 where: bonds (distance) C4'-P energy: -34.268 bonds (distance) P-C4' energy: -26.488 flat angles C4'-P-C4' energy: -30.885 flat angles P-C4'-P energy: -20.971 tors. eta vs tors. theta energy: -13.550 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: 128 Temperature: 0.900000 Total energy: -699.341063 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -699.341063 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -699.341063 (E_RNA) where: Base-Base interactions energy: -482.327 where: short stacking energy: -213.418 Base-Backbone interact. energy: 2.035 local terms energy: -219.049806 where: bonds (distance) C4'-P energy: -35.351 bonds (distance) P-C4' energy: -41.911 flat angles C4'-P-C4' energy: -48.623 flat angles P-C4'-P energy: -28.714 tors. eta vs tors. theta energy: -64.450 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 128 Temperature: 0.950000 Total energy: -673.159419 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -673.159419 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -673.159419 (E_RNA) where: Base-Base interactions energy: -458.700 where: short stacking energy: -207.743 Base-Backbone interact. energy: -0.082 local terms energy: -214.377026 where: bonds (distance) C4'-P energy: -32.993 bonds (distance) P-C4' energy: -39.748 flat angles C4'-P-C4' energy: -46.063 flat angles P-C4'-P energy: -30.912 tors. eta vs tors. theta energy: -64.661 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 128 Temperature: 1.000000 Total energy: -627.926506 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -627.926506 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -627.926506 (E_RNA) where: Base-Base interactions energy: -410.148 where: short stacking energy: -192.860 Base-Backbone interact. energy: -0.275 local terms energy: -217.503446 where: bonds (distance) C4'-P energy: -39.713 bonds (distance) P-C4' energy: -40.335 flat angles C4'-P-C4' energy: -49.392 flat angles P-C4'-P energy: -27.000 tors. eta vs tors. theta energy: -61.063 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 128 Temperature: 1.050000 Total energy: -616.565368 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -616.565368 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -616.565368 (E_RNA) where: Base-Base interactions energy: -424.988 where: short stacking energy: -168.485 Base-Backbone interact. energy: -1.547 local terms energy: -190.030656 where: bonds (distance) C4'-P energy: -42.581 bonds (distance) P-C4' energy: -38.185 flat angles C4'-P-C4' energy: -40.102 flat angles P-C4'-P energy: -25.215 tors. eta vs tors. theta energy: -43.948 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 128 Temperature: 1.100000 Total energy: -562.783500 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.783500 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.783500 (E_RNA) where: Base-Base interactions energy: -384.573 where: short stacking energy: -155.361 Base-Backbone interact. energy: -0.516 local terms energy: -177.695299 where: bonds (distance) C4'-P energy: -35.874 bonds (distance) P-C4' energy: -36.660 flat angles C4'-P-C4' energy: -40.128 flat angles P-C4'-P energy: -23.552 tors. eta vs tors. theta energy: -41.481 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: 6, replica: 6 ===================================== Write number: 128 Temperature: 1.150000 Total energy: -548.772715 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.772715 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.772715 (E_RNA) where: Base-Base interactions energy: -356.947 where: short stacking energy: -147.810 Base-Backbone interact. energy: -0.338 local terms energy: -191.487566 where: bonds (distance) C4'-P energy: -44.367 bonds (distance) P-C4' energy: -43.619 flat angles C4'-P-C4' energy: -33.471 flat angles P-C4'-P energy: -27.662 tors. eta vs tors. theta energy: -42.369 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: 7, replica: 4 ===================================== Write number: 128 Temperature: 1.200000 Total energy: -458.462772 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -458.462772 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -458.462772 (E_RNA) where: Base-Base interactions energy: -299.290 where: short stacking energy: -126.386 Base-Backbone interact. energy: 3.778 local terms energy: -162.950459 where: bonds (distance) C4'-P energy: -31.740 bonds (distance) P-C4' energy: -38.979 flat angles C4'-P-C4' energy: -37.362 flat angles P-C4'-P energy: -21.359 tors. eta vs tors. theta energy: -33.511 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 128 Temperature: 1.250000 Total energy: -390.823767 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -390.823767 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -390.823767 (E_RNA) where: Base-Base interactions energy: -244.848 where: short stacking energy: -124.532 Base-Backbone interact. energy: -0.636 local terms energy: -145.340278 where: bonds (distance) C4'-P energy: -35.694 bonds (distance) P-C4' energy: -32.177 flat angles C4'-P-C4' energy: -27.807 flat angles P-C4'-P energy: -22.228 tors. eta vs tors. theta energy: -27.436 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: 5 ===================================== Write number: 128 Temperature: 1.300000 Total energy: -286.480961 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -286.480961 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -286.480961 (E_RNA) where: Base-Base interactions energy: -147.188 where: short stacking energy: -87.676 Base-Backbone interact. energy: 1.910 local terms energy: -141.203185 where: bonds (distance) C4'-P energy: -35.542 bonds (distance) P-C4' energy: -37.824 flat angles C4'-P-C4' energy: -42.396 flat angles P-C4'-P energy: -8.057 tors. eta vs tors. theta energy: -17.384 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: 10 ===================================== Write number: 128 Temperature: 1.350000 Total energy: -176.527645 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -176.527645 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -176.527645 (E_RNA) where: Base-Base interactions energy: -70.649 where: short stacking energy: -52.280 Base-Backbone interact. energy: 0.068 local terms energy: -105.946667 where: bonds (distance) C4'-P energy: -32.835 bonds (distance) P-C4' energy: -41.052 flat angles C4'-P-C4' energy: -22.200 flat angles P-C4'-P energy: -11.493 tors. eta vs tors. theta energy: 1.634 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: 129 Temperature: 0.900000 Total energy: -708.983586 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -708.983586 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -708.983586 (E_RNA) where: Base-Base interactions energy: -489.499 where: short stacking energy: -196.109 Base-Backbone interact. energy: -0.079 local terms energy: -219.405360 where: bonds (distance) C4'-P energy: -43.932 bonds (distance) P-C4' energy: -36.955 flat angles C4'-P-C4' energy: -47.880 flat angles P-C4'-P energy: -29.127 tors. eta vs tors. theta energy: -61.512 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 129 Temperature: 0.950000 Total energy: -658.897402 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -658.897402 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -658.897402 (E_RNA) where: Base-Base interactions energy: -450.549 where: short stacking energy: -210.291 Base-Backbone interact. energy: 0.494 local terms energy: -208.842132 where: bonds (distance) C4'-P energy: -39.761 bonds (distance) P-C4' energy: -34.789 flat angles C4'-P-C4' energy: -42.403 flat angles P-C4'-P energy: -27.723 tors. eta vs tors. theta energy: -64.166 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 129 Temperature: 1.000000 Total energy: -610.459100 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.459100 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.459100 (E_RNA) where: Base-Base interactions energy: -407.863 where: short stacking energy: -187.518 Base-Backbone interact. energy: -0.458 local terms energy: -202.138440 where: bonds (distance) C4'-P energy: -35.246 bonds (distance) P-C4' energy: -33.562 flat angles C4'-P-C4' energy: -41.393 flat angles P-C4'-P energy: -32.949 tors. eta vs tors. theta energy: -58.989 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: 1 ===================================== Write number: 129 Temperature: 1.050000 Total energy: -618.509557 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -618.509557 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -618.509557 (E_RNA) where: Base-Base interactions energy: -427.636 where: short stacking energy: -164.400 Base-Backbone interact. energy: -0.112 local terms energy: -190.761335 where: bonds (distance) C4'-P energy: -30.838 bonds (distance) P-C4' energy: -47.267 flat angles C4'-P-C4' energy: -44.743 flat angles P-C4'-P energy: -23.067 tors. eta vs tors. theta energy: -44.846 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 129 Temperature: 1.100000 Total energy: -550.043428 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.043428 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.043428 (E_RNA) where: Base-Base interactions energy: -364.268 where: short stacking energy: -163.118 Base-Backbone interact. energy: -0.201 local terms energy: -185.574858 where: bonds (distance) C4'-P energy: -36.530 bonds (distance) P-C4' energy: -34.907 flat angles C4'-P-C4' energy: -44.068 flat angles P-C4'-P energy: -31.459 tors. eta vs tors. theta energy: -38.611 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: 6 ===================================== Write number: 129 Temperature: 1.150000 Total energy: -529.936925 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.936925 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.936925 (E_RNA) where: Base-Base interactions energy: -346.130 where: short stacking energy: -153.548 Base-Backbone interact. energy: -2.097 local terms energy: -181.710434 where: bonds (distance) C4'-P energy: -40.006 bonds (distance) P-C4' energy: -39.213 flat angles C4'-P-C4' energy: -34.205 flat angles P-C4'-P energy: -25.711 tors. eta vs tors. theta energy: -42.576 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 129 Temperature: 1.200000 Total energy: -467.705051 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -467.705051 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -467.705051 (E_RNA) where: Base-Base interactions energy: -284.081 where: short stacking energy: -138.049 Base-Backbone interact. energy: -0.912 local terms energy: -182.712790 where: bonds (distance) C4'-P energy: -39.055 bonds (distance) P-C4' energy: -39.412 flat angles C4'-P-C4' energy: -41.949 flat angles P-C4'-P energy: -29.489 tors. eta vs tors. theta energy: -32.808 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 129 Temperature: 1.250000 Total energy: -386.345632 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -386.345632 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -386.345632 (E_RNA) where: Base-Base interactions energy: -236.134 where: short stacking energy: -105.347 Base-Backbone interact. energy: 1.005 local terms energy: -151.216326 where: bonds (distance) C4'-P energy: -29.921 bonds (distance) P-C4' energy: -38.578 flat angles C4'-P-C4' energy: -38.821 flat angles P-C4'-P energy: -27.355 tors. eta vs tors. theta energy: -16.542 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 129 Temperature: 1.300000 Total energy: -262.249302 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -262.249302 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -262.249302 (E_RNA) where: Base-Base interactions energy: -118.988 where: short stacking energy: -67.985 Base-Backbone interact. energy: 0.467 local terms energy: -143.727585 where: bonds (distance) C4'-P energy: -33.848 bonds (distance) P-C4' energy: -38.305 flat angles C4'-P-C4' energy: -38.513 flat angles P-C4'-P energy: -25.018 tors. eta vs tors. theta energy: -8.043 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 129 Temperature: 1.350000 Total energy: -183.909350 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -183.909350 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -183.909350 (E_RNA) where: Base-Base interactions energy: -68.461 where: short stacking energy: -54.910 Base-Backbone interact. energy: -0.594 local terms energy: -114.853891 where: bonds (distance) C4'-P energy: -33.875 bonds (distance) P-C4' energy: -32.502 flat angles C4'-P-C4' energy: -34.628 flat angles P-C4'-P energy: -17.621 tors. eta vs tors. theta energy: 3.773 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: 1, replica: 3 ===================================== Write number: 130 Temperature: 0.900000 Total energy: -701.876328 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -701.876328 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -701.876328 (E_RNA) where: Base-Base interactions energy: -481.605 where: short stacking energy: -198.754 Base-Backbone interact. energy: -1.593 local terms energy: -218.677968 where: bonds (distance) C4'-P energy: -37.863 bonds (distance) P-C4' energy: -42.763 flat angles C4'-P-C4' energy: -43.732 flat angles P-C4'-P energy: -32.240 tors. eta vs tors. theta energy: -62.080 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: 2, replica: 7 ===================================== Write number: 130 Temperature: 0.950000 Total energy: -663.518796 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -663.518796 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -663.518796 (E_RNA) where: Base-Base interactions energy: -446.578 where: short stacking energy: -200.753 Base-Backbone interact. energy: -0.134 local terms energy: -216.806976 where: bonds (distance) C4'-P energy: -44.932 bonds (distance) P-C4' energy: -40.049 flat angles C4'-P-C4' energy: -38.992 flat angles P-C4'-P energy: -29.742 tors. eta vs tors. theta energy: -63.092 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 130 Temperature: 1.000000 Total energy: -606.393171 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.393171 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.393171 (E_RNA) where: Base-Base interactions energy: -403.093 where: short stacking energy: -181.463 Base-Backbone interact. energy: -0.090 local terms energy: -203.209946 where: bonds (distance) C4'-P energy: -44.864 bonds (distance) P-C4' energy: -42.483 flat angles C4'-P-C4' energy: -37.772 flat angles P-C4'-P energy: -24.803 tors. eta vs tors. theta energy: -53.287 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: 1 ===================================== Write number: 130 Temperature: 1.050000 Total energy: -612.719410 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -612.719410 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.719410 (E_RNA) where: Base-Base interactions energy: -411.564 where: short stacking energy: -170.506 Base-Backbone interact. energy: -2.276 local terms energy: -198.879111 where: bonds (distance) C4'-P energy: -33.514 bonds (distance) P-C4' energy: -39.450 flat angles C4'-P-C4' energy: -46.306 flat angles P-C4'-P energy: -31.114 tors. eta vs tors. theta energy: -48.495 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 130 Temperature: 1.100000 Total energy: -545.434250 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.434250 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.434250 (E_RNA) where: Base-Base interactions energy: -368.318 where: short stacking energy: -169.640 Base-Backbone interact. energy: -1.853 local terms energy: -175.263529 where: bonds (distance) C4'-P energy: -33.428 bonds (distance) P-C4' energy: -31.484 flat angles C4'-P-C4' energy: -42.217 flat angles P-C4'-P energy: -30.413 tors. eta vs tors. theta energy: -37.722 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: 8 ===================================== Write number: 130 Temperature: 1.150000 Total energy: -532.092079 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.092079 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.092079 (E_RNA) where: Base-Base interactions energy: -354.330 where: short stacking energy: -164.823 Base-Backbone interact. energy: -0.211 local terms energy: -177.551194 where: bonds (distance) C4'-P energy: -33.615 bonds (distance) P-C4' energy: -34.380 flat angles C4'-P-C4' energy: -35.485 flat angles P-C4'-P energy: -31.326 tors. eta vs tors. theta energy: -42.745 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: 7, replica: 4 ===================================== Write number: 130 Temperature: 1.200000 Total energy: -460.145820 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -460.145820 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -460.145820 (E_RNA) where: Base-Base interactions energy: -290.769 where: short stacking energy: -121.060 Base-Backbone interact. energy: -0.561 local terms energy: -168.816066 where: bonds (distance) C4'-P energy: -31.543 bonds (distance) P-C4' energy: -37.729 flat angles C4'-P-C4' energy: -38.326 flat angles P-C4'-P energy: -29.224 tors. eta vs tors. theta energy: -31.994 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 130 Temperature: 1.250000 Total energy: -406.417266 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -406.417266 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -406.417266 (E_RNA) where: Base-Base interactions energy: -247.725 where: short stacking energy: -119.481 Base-Backbone interact. energy: 0.197 local terms energy: -158.889089 where: bonds (distance) C4'-P energy: -35.807 bonds (distance) P-C4' energy: -41.954 flat angles C4'-P-C4' energy: -31.517 flat angles P-C4'-P energy: -31.612 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: 9, replica: 5 ===================================== Write number: 130 Temperature: 1.300000 Total energy: -285.426403 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -285.426403 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -285.426403 (E_RNA) where: Base-Base interactions energy: -146.135 where: short stacking energy: -84.369 Base-Backbone interact. energy: 1.651 local terms energy: -140.941939 where: bonds (distance) C4'-P energy: -34.385 bonds (distance) P-C4' energy: -37.047 flat angles C4'-P-C4' energy: -28.482 flat angles P-C4'-P energy: -27.629 tors. eta vs tors. theta energy: -13.399 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 130 Temperature: 1.350000 Total energy: -189.871841 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -189.871841 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -189.871841 (E_RNA) where: Base-Base interactions energy: -66.472 where: short stacking energy: -53.513 Base-Backbone interact. energy: 2.615 local terms energy: -126.014594 where: bonds (distance) C4'-P energy: -40.069 bonds (distance) P-C4' energy: -37.809 flat angles C4'-P-C4' energy: -27.300 flat angles P-C4'-P energy: -23.471 tors. eta vs tors. theta energy: 2.634 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: 131 Temperature: 0.900000 Total energy: -696.483477 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -696.483477 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -696.483477 (E_RNA) where: Base-Base interactions energy: -479.944 where: short stacking energy: -199.392 Base-Backbone interact. energy: -0.507 local terms energy: -216.033116 where: bonds (distance) C4'-P energy: -40.610 bonds (distance) P-C4' energy: -35.191 flat angles C4'-P-C4' energy: -45.651 flat angles P-C4'-P energy: -34.378 tors. eta vs tors. theta energy: -60.203 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 131 Temperature: 0.950000 Total energy: -653.992664 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -653.992664 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -653.992664 (E_RNA) where: Base-Base interactions energy: -445.182 where: short stacking energy: -197.791 Base-Backbone interact. energy: -0.341 local terms energy: -208.469258 where: bonds (distance) C4'-P energy: -37.705 bonds (distance) P-C4' energy: -34.156 flat angles C4'-P-C4' energy: -38.675 flat angles P-C4'-P energy: -36.253 tors. eta vs tors. theta energy: -61.680 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 131 Temperature: 1.000000 Total energy: -627.227518 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -627.227518 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -627.227518 (E_RNA) where: Base-Base interactions energy: -414.132 where: short stacking energy: -190.163 Base-Backbone interact. energy: -0.603 local terms energy: -212.492011 where: bonds (distance) C4'-P energy: -44.462 bonds (distance) P-C4' energy: -35.468 flat angles C4'-P-C4' energy: -43.195 flat angles P-C4'-P energy: -26.731 tors. eta vs tors. theta energy: -62.636 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 131 Temperature: 1.050000 Total energy: -596.951590 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.951590 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.951590 (E_RNA) where: Base-Base interactions energy: -419.315 where: short stacking energy: -173.022 Base-Backbone interact. energy: 0.242 local terms energy: -177.878669 where: bonds (distance) C4'-P energy: -38.042 bonds (distance) P-C4' energy: -38.143 flat angles C4'-P-C4' energy: -37.155 flat angles P-C4'-P energy: -25.318 tors. eta vs tors. theta energy: -39.220 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: 6 ===================================== Write number: 131 Temperature: 1.100000 Total energy: -559.748779 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.748779 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.748779 (E_RNA) where: Base-Base interactions energy: -374.738 where: short stacking energy: -181.235 Base-Backbone interact. energy: -1.051 local terms energy: -183.959198 where: bonds (distance) C4'-P energy: -37.881 bonds (distance) P-C4' energy: -31.861 flat angles C4'-P-C4' energy: -41.550 flat angles P-C4'-P energy: -25.985 tors. eta vs tors. theta energy: -46.682 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: 4 ===================================== Write number: 131 Temperature: 1.150000 Total energy: -447.445471 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -447.445471 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -447.445471 (E_RNA) where: Base-Base interactions energy: -280.988 where: short stacking energy: -131.599 Base-Backbone interact. energy: -0.635 local terms energy: -165.822937 where: bonds (distance) C4'-P energy: -35.678 bonds (distance) P-C4' energy: -31.181 flat angles C4'-P-C4' energy: -35.723 flat angles P-C4'-P energy: -26.927 tors. eta vs tors. theta energy: -36.314 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: 131 Temperature: 1.200000 Total energy: -493.407950 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -493.407950 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.407950 (E_RNA) where: Base-Base interactions energy: -313.452 where: short stacking energy: -147.926 Base-Backbone interact. energy: -0.678 local terms energy: -179.278722 where: bonds (distance) C4'-P energy: -39.733 bonds (distance) P-C4' energy: -33.810 flat angles C4'-P-C4' energy: -38.954 flat angles P-C4'-P energy: -29.302 tors. eta vs tors. theta energy: -37.480 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: 8, replica: 9 ===================================== Write number: 131 Temperature: 1.250000 Total energy: -405.144229 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -405.144229 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -405.144229 (E_RNA) where: Base-Base interactions energy: -245.490 where: short stacking energy: -111.440 Base-Backbone interact. energy: -0.928 local terms energy: -158.725879 where: bonds (distance) C4'-P energy: -35.338 bonds (distance) P-C4' energy: -29.989 flat angles C4'-P-C4' energy: -42.475 flat angles P-C4'-P energy: -28.529 tors. eta vs tors. theta energy: -22.395 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: 9, replica: 5 ===================================== Write number: 131 Temperature: 1.300000 Total energy: -287.938768 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -287.938768 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -287.938768 (E_RNA) where: Base-Base interactions energy: -159.630 where: short stacking energy: -95.657 Base-Backbone interact. energy: -0.322 local terms energy: -127.986801 where: bonds (distance) C4'-P energy: -34.620 bonds (distance) P-C4' energy: -25.158 flat angles C4'-P-C4' energy: -31.691 flat angles P-C4'-P energy: -19.954 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: 10, replica: 10 ===================================== Write number: 131 Temperature: 1.350000 Total energy: -171.281198 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -171.281198 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -171.281198 (E_RNA) where: Base-Base interactions energy: -65.004 where: short stacking energy: -37.597 Base-Backbone interact. energy: 2.315 local terms energy: -108.592315 where: bonds (distance) C4'-P energy: -29.148 bonds (distance) P-C4' energy: -33.469 flat angles C4'-P-C4' energy: -24.812 flat angles P-C4'-P energy: -27.504 tors. eta vs tors. theta energy: 6.341 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: 1, replica: 3 ===================================== Write number: 132 Temperature: 0.900000 Total energy: -709.166641 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -709.166641 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -709.166641 (E_RNA) where: Base-Base interactions energy: -486.312 where: short stacking energy: -210.611 Base-Backbone interact. energy: 0.891 local terms energy: -223.745550 where: bonds (distance) C4'-P energy: -43.675 bonds (distance) P-C4' energy: -38.690 flat angles C4'-P-C4' energy: -43.510 flat angles P-C4'-P energy: -30.625 tors. eta vs tors. theta energy: -67.246 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: 7 ===================================== Write number: 132 Temperature: 0.950000 Total energy: -663.162890 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -663.162890 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -663.162890 (E_RNA) where: Base-Base interactions energy: -449.990 where: short stacking energy: -204.009 Base-Backbone interact. energy: -1.102 local terms energy: -212.071404 where: bonds (distance) C4'-P energy: -39.346 bonds (distance) P-C4' energy: -38.469 flat angles C4'-P-C4' energy: -47.541 flat angles P-C4'-P energy: -23.512 tors. eta vs tors. theta energy: -63.203 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: 3, replica: 1 ===================================== Write number: 132 Temperature: 1.000000 Total energy: -611.489489 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.489489 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.489489 (E_RNA) where: Base-Base interactions energy: -420.917 where: short stacking energy: -181.238 Base-Backbone interact. energy: -1.349 local terms energy: -189.223434 where: bonds (distance) C4'-P energy: -38.079 bonds (distance) P-C4' energy: -34.488 flat angles C4'-P-C4' energy: -44.889 flat angles P-C4'-P energy: -27.841 tors. eta vs tors. theta energy: -43.926 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 132 Temperature: 1.050000 Total energy: -619.618125 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -619.618125 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -619.618125 (E_RNA) where: Base-Base interactions energy: -404.545 where: short stacking energy: -179.054 Base-Backbone interact. energy: 0.088 local terms energy: -215.161542 where: bonds (distance) C4'-P energy: -40.636 bonds (distance) P-C4' energy: -41.972 flat angles C4'-P-C4' energy: -45.661 flat angles P-C4'-P energy: -25.771 tors. eta vs tors. theta energy: -61.122 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: 6 ===================================== Write number: 132 Temperature: 1.100000 Total energy: -571.560166 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.560166 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.560166 (E_RNA) where: Base-Base interactions energy: -373.298 where: short stacking energy: -173.222 Base-Backbone interact. energy: -0.563 local terms energy: -197.699127 where: bonds (distance) C4'-P energy: -41.485 bonds (distance) P-C4' energy: -36.302 flat angles C4'-P-C4' energy: -32.147 flat angles P-C4'-P energy: -33.732 tors. eta vs tors. theta energy: -54.035 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 132 Temperature: 1.150000 Total energy: -466.710121 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -466.710121 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -466.710121 (E_RNA) where: Base-Base interactions energy: -289.398 where: short stacking energy: -130.072 Base-Backbone interact. energy: -0.190 local terms energy: -177.122073 where: bonds (distance) C4'-P energy: -40.024 bonds (distance) P-C4' energy: -39.541 flat angles C4'-P-C4' energy: -37.086 flat angles P-C4'-P energy: -20.605 tors. eta vs tors. theta energy: -39.866 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 132 Temperature: 1.200000 Total energy: -431.977085 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -431.977085 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -431.977085 (E_RNA) where: Base-Base interactions energy: -274.610 where: short stacking energy: -121.247 Base-Backbone interact. energy: -0.820 local terms energy: -156.547219 where: bonds (distance) C4'-P energy: -30.690 bonds (distance) P-C4' energy: -41.043 flat angles C4'-P-C4' energy: -34.462 flat angles P-C4'-P energy: -21.284 tors. eta vs tors. theta energy: -29.068 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 132 Temperature: 1.250000 Total energy: -483.633668 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -483.633668 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -483.633668 (E_RNA) where: Base-Base interactions energy: -316.691 where: short stacking energy: -152.687 Base-Backbone interact. energy: -0.243 local terms energy: -166.699598 where: bonds (distance) C4'-P energy: -32.287 bonds (distance) P-C4' energy: -37.480 flat angles C4'-P-C4' energy: -26.033 flat angles P-C4'-P energy: -23.017 tors. eta vs tors. theta energy: -47.882 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: 5 ===================================== Write number: 132 Temperature: 1.300000 Total energy: -266.339581 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -266.339581 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -266.339581 (E_RNA) where: Base-Base interactions energy: -138.397 where: short stacking energy: -71.545 Base-Backbone interact. energy: -3.662 local terms energy: -124.281215 where: bonds (distance) C4'-P energy: -28.912 bonds (distance) P-C4' energy: -35.253 flat angles C4'-P-C4' energy: -37.250 flat angles P-C4'-P energy: -17.274 tors. eta vs tors. theta energy: -5.593 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 132 Temperature: 1.350000 Total energy: -181.973787 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -181.973787 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -181.973787 (E_RNA) where: Base-Base interactions energy: -53.870 where: short stacking energy: -44.780 Base-Backbone interact. energy: -0.410 local terms energy: -127.694533 where: bonds (distance) C4'-P energy: -32.461 bonds (distance) P-C4' energy: -40.839 flat angles C4'-P-C4' energy: -32.440 flat angles P-C4'-P energy: -19.606 tors. eta vs tors. theta energy: -2.348 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 133 Temperature: 0.900000 Total energy: -697.568896 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -697.568896 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -697.568896 (E_RNA) where: Base-Base interactions energy: -471.143 where: short stacking energy: -198.362 Base-Backbone interact. energy: 0.570 local terms energy: -226.995658 where: bonds (distance) C4'-P energy: -43.351 bonds (distance) P-C4' energy: -40.719 flat angles C4'-P-C4' energy: -50.794 flat angles P-C4'-P energy: -32.209 tors. eta vs tors. theta energy: -59.923 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: 7 ===================================== Write number: 133 Temperature: 0.950000 Total energy: -658.536635 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -658.536635 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -658.536635 (E_RNA) where: Base-Base interactions energy: -446.753 where: short stacking energy: -203.578 Base-Backbone interact. energy: -0.475 local terms energy: -211.308034 where: bonds (distance) C4'-P energy: -33.906 bonds (distance) P-C4' energy: -39.323 flat angles C4'-P-C4' energy: -46.671 flat angles P-C4'-P energy: -29.710 tors. eta vs tors. theta energy: -61.698 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 133 Temperature: 1.000000 Total energy: -610.382757 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.382757 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.382757 (E_RNA) where: Base-Base interactions energy: -419.065 where: short stacking energy: -164.845 Base-Backbone interact. energy: -0.623 local terms energy: -190.694430 where: bonds (distance) C4'-P energy: -36.596 bonds (distance) P-C4' energy: -35.165 flat angles C4'-P-C4' energy: -42.852 flat angles P-C4'-P energy: -30.509 tors. eta vs tors. theta energy: -45.572 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 133 Temperature: 1.050000 Total energy: -617.457474 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -617.457474 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -617.457474 (E_RNA) where: Base-Base interactions energy: -402.696 where: short stacking energy: -179.524 Base-Backbone interact. energy: -0.316 local terms energy: -214.445944 where: bonds (distance) C4'-P energy: -32.391 bonds (distance) P-C4' energy: -39.558 flat angles C4'-P-C4' energy: -47.021 flat angles P-C4'-P energy: -31.785 tors. eta vs tors. theta energy: -63.690 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 133 Temperature: 1.100000 Total energy: -577.185344 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.185344 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.185344 (E_RNA) where: Base-Base interactions energy: -385.311 where: short stacking energy: -166.384 Base-Backbone interact. energy: -0.805 local terms energy: -191.069348 where: bonds (distance) C4'-P energy: -39.012 bonds (distance) P-C4' energy: -39.560 flat angles C4'-P-C4' energy: -51.710 flat angles P-C4'-P energy: -18.380 tors. eta vs tors. theta energy: -42.407 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: 9 ===================================== Write number: 133 Temperature: 1.150000 Total energy: -432.947993 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -432.947993 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -432.947993 (E_RNA) where: Base-Base interactions energy: -274.029 where: short stacking energy: -114.503 Base-Backbone interact. energy: -0.668 local terms energy: -158.251001 where: bonds (distance) C4'-P energy: -33.060 bonds (distance) P-C4' energy: -43.077 flat angles C4'-P-C4' energy: -34.918 flat angles P-C4'-P energy: -25.695 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: 7, replica: 4 ===================================== Write number: 133 Temperature: 1.200000 Total energy: -458.802776 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -458.802776 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -458.802776 (E_RNA) where: Base-Base interactions energy: -281.851 where: short stacking energy: -125.866 Base-Backbone interact. energy: -0.815 local terms energy: -176.137066 where: bonds (distance) C4'-P energy: -40.282 bonds (distance) P-C4' energy: -40.399 flat angles C4'-P-C4' energy: -37.303 flat angles P-C4'-P energy: -21.458 tors. eta vs tors. theta energy: -36.695 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: 8 ===================================== Write number: 133 Temperature: 1.250000 Total energy: -402.863673 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -402.863673 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -402.863673 (E_RNA) where: Base-Base interactions energy: -251.840 where: short stacking energy: -129.636 Base-Backbone interact. energy: 2.865 local terms energy: -153.888542 where: bonds (distance) C4'-P energy: -38.181 bonds (distance) P-C4' energy: -26.147 flat angles C4'-P-C4' energy: -47.367 flat angles P-C4'-P energy: -12.892 tors. eta vs tors. theta energy: -29.302 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: 133 Temperature: 1.300000 Total energy: -270.156977 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -270.156977 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -270.156977 (E_RNA) where: Base-Base interactions energy: -147.444 where: short stacking energy: -74.375 Base-Backbone interact. energy: -0.989 local terms energy: -121.724455 where: bonds (distance) C4'-P energy: -36.893 bonds (distance) P-C4' energy: -36.055 flat angles C4'-P-C4' energy: -28.413 flat angles P-C4'-P energy: -14.570 tors. eta vs tors. theta energy: -5.793 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: 10, replica: 10 ===================================== Write number: 133 Temperature: 1.350000 Total energy: -177.786530 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -177.786530 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -177.786530 (E_RNA) where: Base-Base interactions energy: -66.052 where: short stacking energy: -60.541 Base-Backbone interact. energy: 0.110 local terms energy: -111.845145 where: bonds (distance) C4'-P energy: -37.648 bonds (distance) P-C4' energy: -31.569 flat angles C4'-P-C4' energy: -26.439 flat angles P-C4'-P energy: -18.925 tors. eta vs tors. theta energy: 2.737 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 134 Temperature: 0.900000 Total energy: -697.532774 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -697.532774 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -697.532774 (E_RNA) where: Base-Base interactions energy: -478.113 where: short stacking energy: -195.927 Base-Backbone interact. energy: -1.576 local terms energy: -217.844103 where: bonds (distance) C4'-P energy: -38.211 bonds (distance) P-C4' energy: -32.175 flat angles C4'-P-C4' energy: -48.859 flat angles P-C4'-P energy: -34.343 tors. eta vs tors. theta energy: -64.255 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 134 Temperature: 0.950000 Total energy: -664.525624 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -664.525624 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -664.525624 (E_RNA) where: Base-Base interactions energy: -449.574 where: short stacking energy: -204.822 Base-Backbone interact. energy: 0.635 local terms energy: -215.586671 where: bonds (distance) C4'-P energy: -37.053 bonds (distance) P-C4' energy: -45.628 flat angles C4'-P-C4' energy: -50.752 flat angles P-C4'-P energy: -26.429 tors. eta vs tors. theta energy: -55.724 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 134 Temperature: 1.000000 Total energy: -643.591900 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -643.591900 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -643.591900 (E_RNA) where: Base-Base interactions energy: -423.822 where: short stacking energy: -188.809 Base-Backbone interact. energy: -0.779 local terms energy: -218.990494 where: bonds (distance) C4'-P energy: -41.815 bonds (distance) P-C4' energy: -42.993 flat angles C4'-P-C4' energy: -39.717 flat angles P-C4'-P energy: -29.151 tors. eta vs tors. theta energy: -65.315 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: 1 ===================================== Write number: 134 Temperature: 1.050000 Total energy: -615.495678 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -615.495678 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -615.495678 (E_RNA) where: Base-Base interactions energy: -421.407 where: short stacking energy: -166.019 Base-Backbone interact. energy: -0.676 local terms energy: -193.412568 where: bonds (distance) C4'-P energy: -39.775 bonds (distance) P-C4' energy: -44.016 flat angles C4'-P-C4' energy: -43.083 flat angles P-C4'-P energy: -26.078 tors. eta vs tors. theta energy: -40.459 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 134 Temperature: 1.100000 Total energy: -544.394717 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.394717 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.394717 (E_RNA) where: Base-Base interactions energy: -368.190 where: short stacking energy: -141.704 Base-Backbone interact. energy: -1.036 local terms energy: -175.168640 where: bonds (distance) C4'-P energy: -30.704 bonds (distance) P-C4' energy: -41.227 flat angles C4'-P-C4' energy: -35.337 flat angles P-C4'-P energy: -31.284 tors. eta vs tors. theta energy: -36.617 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 134 Temperature: 1.150000 Total energy: -472.018024 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -472.018024 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -472.018024 (E_RNA) where: Base-Base interactions energy: -307.323 where: short stacking energy: -146.769 Base-Backbone interact. energy: -1.653 local terms energy: -163.041260 where: bonds (distance) C4'-P energy: -31.691 bonds (distance) P-C4' energy: -37.850 flat angles C4'-P-C4' energy: -42.199 flat angles P-C4'-P energy: -20.110 tors. eta vs tors. theta energy: -31.191 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 134 Temperature: 1.200000 Total energy: -469.559712 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -469.559712 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -469.559712 (E_RNA) where: Base-Base interactions energy: -305.575 where: short stacking energy: -156.676 Base-Backbone interact. energy: -1.097 local terms energy: -162.887475 where: bonds (distance) C4'-P energy: -33.034 bonds (distance) P-C4' energy: -33.698 flat angles C4'-P-C4' energy: -28.532 flat angles P-C4'-P energy: -24.755 tors. eta vs tors. theta energy: -42.869 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 134 Temperature: 1.250000 Total energy: -362.989079 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -362.989079 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -362.989079 (E_RNA) where: Base-Base interactions energy: -229.402 where: short stacking energy: -107.523 Base-Backbone interact. energy: 0.010 local terms energy: -133.597079 where: bonds (distance) C4'-P energy: -29.349 bonds (distance) P-C4' energy: -28.297 flat angles C4'-P-C4' energy: -39.439 flat angles P-C4'-P energy: -14.569 tors. eta vs tors. theta energy: -21.944 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 134 Temperature: 1.300000 Total energy: -264.511535 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -264.511535 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -264.511535 (E_RNA) where: Base-Base interactions energy: -149.383 where: short stacking energy: -81.110 Base-Backbone interact. energy: 1.013 local terms energy: -116.141344 where: bonds (distance) C4'-P energy: -34.431 bonds (distance) P-C4' energy: -31.953 flat angles C4'-P-C4' energy: -25.553 flat angles P-C4'-P energy: -12.395 tors. eta vs tors. theta energy: -11.810 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: 10, replica: 10 ===================================== Write number: 134 Temperature: 1.350000 Total energy: -213.508038 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -213.508038 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -213.508038 (E_RNA) where: Base-Base interactions energy: -96.223 where: short stacking energy: -51.131 Base-Backbone interact. energy: -0.694 local terms energy: -116.591627 where: bonds (distance) C4'-P energy: -28.755 bonds (distance) P-C4' energy: -39.316 flat angles C4'-P-C4' energy: -30.790 flat angles P-C4'-P energy: -17.846 tors. eta vs tors. theta energy: 0.115 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: 135 Temperature: 0.900000 Total energy: -684.737922 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -684.737922 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -684.737922 (E_RNA) where: Base-Base interactions energy: -470.363 where: short stacking energy: -189.809 Base-Backbone interact. energy: -1.102 local terms energy: -213.273484 where: bonds (distance) C4'-P energy: -34.192 bonds (distance) P-C4' energy: -46.552 flat angles C4'-P-C4' energy: -46.273 flat angles P-C4'-P energy: -28.541 tors. eta vs tors. theta energy: -57.716 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: 2, replica: 7 ===================================== Write number: 135 Temperature: 0.950000 Total energy: -669.707701 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -669.707701 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -669.707701 (E_RNA) where: Base-Base interactions energy: -453.921 where: short stacking energy: -195.485 Base-Backbone interact. energy: -0.550 local terms energy: -215.236658 where: bonds (distance) C4'-P energy: -41.903 bonds (distance) P-C4' energy: -37.829 flat angles C4'-P-C4' energy: -42.421 flat angles P-C4'-P energy: -33.527 tors. eta vs tors. theta energy: -59.557 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 135 Temperature: 1.000000 Total energy: -623.682949 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -623.682949 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -623.682949 (E_RNA) where: Base-Base interactions energy: -406.376 where: short stacking energy: -186.545 Base-Backbone interact. energy: -0.267 local terms energy: -217.039709 where: bonds (distance) C4'-P energy: -44.163 bonds (distance) P-C4' energy: -42.748 flat angles C4'-P-C4' energy: -45.671 flat angles P-C4'-P energy: -29.365 tors. eta vs tors. theta energy: -55.093 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: 4, replica: 1 ===================================== Write number: 135 Temperature: 1.050000 Total energy: -610.818212 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.818212 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.818212 (E_RNA) where: Base-Base interactions energy: -404.564 where: short stacking energy: -164.264 Base-Backbone interact. energy: -0.995 local terms energy: -205.259549 where: bonds (distance) C4'-P energy: -44.214 bonds (distance) P-C4' energy: -37.382 flat angles C4'-P-C4' energy: -47.556 flat angles P-C4'-P energy: -28.872 tors. eta vs tors. theta energy: -47.235 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: 6 ===================================== Write number: 135 Temperature: 1.100000 Total energy: -560.093169 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.093169 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.093169 (E_RNA) where: Base-Base interactions energy: -381.474 where: short stacking energy: -161.972 Base-Backbone interact. energy: -1.138 local terms energy: -177.481414 where: bonds (distance) C4'-P energy: -37.052 bonds (distance) P-C4' energy: -33.151 flat angles C4'-P-C4' energy: -38.486 flat angles P-C4'-P energy: -23.809 tors. eta vs tors. theta energy: -44.984 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 135 Temperature: 1.150000 Total energy: -444.703784 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -444.703784 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -444.703784 (E_RNA) where: Base-Base interactions energy: -284.530 where: short stacking energy: -132.426 Base-Backbone interact. energy: 1.233 local terms energy: -161.406354 where: bonds (distance) C4'-P energy: -38.937 bonds (distance) P-C4' energy: -23.958 flat angles C4'-P-C4' energy: -40.525 flat angles P-C4'-P energy: -22.865 tors. eta vs tors. theta energy: -35.122 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: 9 ===================================== Write number: 135 Temperature: 1.200000 Total energy: -454.321448 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -454.321448 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -454.321448 (E_RNA) where: Base-Base interactions energy: -295.837 where: short stacking energy: -133.625 Base-Backbone interact. energy: -1.959 local terms energy: -156.526070 where: bonds (distance) C4'-P energy: -26.915 bonds (distance) P-C4' energy: -38.666 flat angles C4'-P-C4' energy: -40.413 flat angles P-C4'-P energy: -21.170 tors. eta vs tors. theta energy: -29.363 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 135 Temperature: 1.250000 Total energy: -286.716423 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -286.716423 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -286.716423 (E_RNA) where: Base-Base interactions energy: -139.020 where: short stacking energy: -83.698 Base-Backbone interact. energy: 0.379 local terms energy: -148.075123 where: bonds (distance) C4'-P energy: -37.809 bonds (distance) P-C4' energy: -41.472 flat angles C4'-P-C4' energy: -32.405 flat angles P-C4'-P energy: -18.892 tors. eta vs tors. theta energy: -17.497 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 135 Temperature: 1.300000 Total energy: -324.416769 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -324.416769 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -324.416769 (E_RNA) where: Base-Base interactions energy: -190.848 where: short stacking energy: -93.898 Base-Backbone interact. energy: -0.819 local terms energy: -132.748867 where: bonds (distance) C4'-P energy: -39.008 bonds (distance) P-C4' energy: -28.152 flat angles C4'-P-C4' energy: -34.224 flat angles P-C4'-P energy: -14.662 tors. eta vs tors. theta energy: -16.702 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 135 Temperature: 1.350000 Total energy: -228.100163 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -228.100163 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -228.100163 (E_RNA) where: Base-Base interactions energy: -103.248 where: short stacking energy: -49.679 Base-Backbone interact. energy: -0.592 local terms energy: -124.259627 where: bonds (distance) C4'-P energy: -38.642 bonds (distance) P-C4' energy: -30.241 flat angles C4'-P-C4' energy: -37.099 flat angles P-C4'-P energy: -19.712 tors. eta vs tors. theta energy: 1.433 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 136 Temperature: 0.900000 Total energy: -698.835451 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -698.835451 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -698.835451 (E_RNA) where: Base-Base interactions energy: -473.392 where: short stacking energy: -202.390 Base-Backbone interact. energy: -0.385 local terms energy: -225.058387 where: bonds (distance) C4'-P energy: -41.245 bonds (distance) P-C4' energy: -39.111 flat angles C4'-P-C4' energy: -50.804 flat angles P-C4'-P energy: -32.677 tors. eta vs tors. theta energy: -61.222 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: 2, replica: 7 ===================================== Write number: 136 Temperature: 0.950000 Total energy: -687.190591 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -687.190591 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -687.190591 (E_RNA) where: Base-Base interactions energy: -472.420 where: short stacking energy: -205.620 Base-Backbone interact. energy: -0.617 local terms energy: -214.153506 where: bonds (distance) C4'-P energy: -36.356 bonds (distance) P-C4' energy: -38.333 flat angles C4'-P-C4' energy: -46.235 flat angles P-C4'-P energy: -31.943 tors. eta vs tors. theta energy: -61.288 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 136 Temperature: 1.000000 Total energy: -622.879941 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -622.879941 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -622.879941 (E_RNA) where: Base-Base interactions energy: -406.729 where: short stacking energy: -175.369 Base-Backbone interact. energy: 0.019 local terms energy: -216.169664 where: bonds (distance) C4'-P energy: -38.949 bonds (distance) P-C4' energy: -39.175 flat angles C4'-P-C4' energy: -45.548 flat angles P-C4'-P energy: -29.630 tors. eta vs tors. theta energy: -62.868 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: 4, replica: 1 ===================================== Write number: 136 Temperature: 1.050000 Total energy: -607.590491 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.590491 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.590491 (E_RNA) where: Base-Base interactions energy: -433.012 where: short stacking energy: -169.379 Base-Backbone interact. energy: 2.771 local terms energy: -177.349293 where: bonds (distance) C4'-P energy: -37.119 bonds (distance) P-C4' energy: -29.324 flat angles C4'-P-C4' energy: -45.283 flat angles P-C4'-P energy: -23.508 tors. eta vs tors. theta energy: -42.115 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: 5, replica: 6 ===================================== Write number: 136 Temperature: 1.100000 Total energy: -552.907012 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.907012 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.907012 (E_RNA) where: Base-Base interactions energy: -376.774 where: short stacking energy: -166.021 Base-Backbone interact. energy: -0.361 local terms energy: -175.772045 where: bonds (distance) C4'-P energy: -35.995 bonds (distance) P-C4' energy: -31.362 flat angles C4'-P-C4' energy: -31.148 flat angles P-C4'-P energy: -29.447 tors. eta vs tors. theta energy: -47.821 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 136 Temperature: 1.150000 Total energy: -454.713508 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -454.713508 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -454.713508 (E_RNA) where: Base-Base interactions energy: -291.800 where: short stacking energy: -131.574 Base-Backbone interact. energy: -0.827 local terms energy: -162.086714 where: bonds (distance) C4'-P energy: -41.469 bonds (distance) P-C4' energy: -31.799 flat angles C4'-P-C4' energy: -35.321 flat angles P-C4'-P energy: -22.980 tors. eta vs tors. theta energy: -30.517 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: 9 ===================================== Write number: 136 Temperature: 1.200000 Total energy: -444.416343 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -444.416343 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -444.416343 (E_RNA) where: Base-Base interactions energy: -280.565 where: short stacking energy: -124.566 Base-Backbone interact. energy: -0.412 local terms energy: -163.438990 where: bonds (distance) C4'-P energy: -39.425 bonds (distance) P-C4' energy: -31.740 flat angles C4'-P-C4' energy: -40.696 flat angles P-C4'-P energy: -21.195 tors. eta vs tors. theta energy: -30.383 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: 8, replica: 5 ===================================== Write number: 136 Temperature: 1.250000 Total energy: -340.776335 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -340.776335 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -340.776335 (E_RNA) where: Base-Base interactions energy: -211.207 where: short stacking energy: -100.261 Base-Backbone interact. energy: 0.906 local terms energy: -130.475205 where: bonds (distance) C4'-P energy: -35.067 bonds (distance) P-C4' energy: -30.520 flat angles C4'-P-C4' energy: -32.892 flat angles P-C4'-P energy: -24.052 tors. eta vs tors. theta energy: -7.945 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 136 Temperature: 1.300000 Total energy: -328.130750 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -328.130750 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -328.130750 (E_RNA) where: Base-Base interactions energy: -199.872 where: short stacking energy: -88.241 Base-Backbone interact. energy: -0.566 local terms energy: -127.691964 where: bonds (distance) C4'-P energy: -36.560 bonds (distance) P-C4' energy: -28.698 flat angles C4'-P-C4' energy: -36.730 flat angles P-C4'-P energy: -10.218 tors. eta vs tors. theta energy: -15.486 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 136 Temperature: 1.350000 Total energy: -228.477018 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -228.477018 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -228.477018 (E_RNA) where: Base-Base interactions energy: -112.505 where: short stacking energy: -59.878 Base-Backbone interact. energy: -0.486 local terms energy: -115.486203 where: bonds (distance) C4'-P energy: -28.054 bonds (distance) P-C4' energy: -34.410 flat angles C4'-P-C4' energy: -30.500 flat angles P-C4'-P energy: -22.631 tors. eta vs tors. theta energy: 0.109 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 137 Temperature: 0.900000 Total energy: -707.856459 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -707.856459 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -707.856459 (E_RNA) where: Base-Base interactions energy: -491.210 where: short stacking energy: -205.331 Base-Backbone interact. energy: -0.176 local terms energy: -216.470657 where: bonds (distance) C4'-P energy: -39.664 bonds (distance) P-C4' energy: -34.111 flat angles C4'-P-C4' energy: -46.084 flat angles P-C4'-P energy: -33.653 tors. eta vs tors. theta energy: -62.958 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: 7 ===================================== Write number: 137 Temperature: 0.950000 Total energy: -684.643786 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -684.643786 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -684.643786 (E_RNA) where: Base-Base interactions energy: -455.520 where: short stacking energy: -197.696 Base-Backbone interact. energy: -0.506 local terms energy: -228.618143 where: bonds (distance) C4'-P energy: -45.409 bonds (distance) P-C4' energy: -47.551 flat angles C4'-P-C4' energy: -45.576 flat angles P-C4'-P energy: -29.031 tors. eta vs tors. theta energy: -61.051 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 137 Temperature: 1.000000 Total energy: -608.474036 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.474036 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.474036 (E_RNA) where: Base-Base interactions energy: -417.647 where: short stacking energy: -192.822 Base-Backbone interact. energy: 1.757 local terms energy: -192.583978 where: bonds (distance) C4'-P energy: -21.933 bonds (distance) P-C4' energy: -35.322 flat angles C4'-P-C4' energy: -40.844 flat angles P-C4'-P energy: -31.619 tors. eta vs tors. theta energy: -62.866 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: 4, replica: 1 ===================================== Write number: 137 Temperature: 1.050000 Total energy: -622.763168 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -622.763168 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -622.763168 (E_RNA) where: Base-Base interactions energy: -436.054 where: short stacking energy: -175.867 Base-Backbone interact. energy: 0.990 local terms energy: -187.699092 where: bonds (distance) C4'-P energy: -39.089 bonds (distance) P-C4' energy: -34.076 flat angles C4'-P-C4' energy: -44.793 flat angles P-C4'-P energy: -24.392 tors. eta vs tors. theta energy: -45.350 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 137 Temperature: 1.100000 Total energy: -550.754810 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.754810 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.754810 (E_RNA) where: Base-Base interactions energy: -374.750 where: short stacking energy: -163.670 Base-Backbone interact. energy: 0.627 local terms energy: -176.631749 where: bonds (distance) C4'-P energy: -32.999 bonds (distance) P-C4' energy: -36.937 flat angles C4'-P-C4' energy: -42.324 flat angles P-C4'-P energy: -20.503 tors. eta vs tors. theta energy: -43.869 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 137 Temperature: 1.150000 Total energy: -473.994754 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -473.994754 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -473.994754 (E_RNA) where: Base-Base interactions energy: -296.661 where: short stacking energy: -137.818 Base-Backbone interact. energy: -1.099 local terms energy: -176.234864 where: bonds (distance) C4'-P energy: -35.634 bonds (distance) P-C4' energy: -37.805 flat angles C4'-P-C4' energy: -34.607 flat angles P-C4'-P energy: -31.853 tors. eta vs tors. theta energy: -36.335 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: 4 ===================================== Write number: 137 Temperature: 1.200000 Total energy: -419.786826 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -419.786826 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -419.786826 (E_RNA) where: Base-Base interactions energy: -248.294 where: short stacking energy: -118.233 Base-Backbone interact. energy: -1.067 local terms energy: -170.426274 where: bonds (distance) C4'-P energy: -31.388 bonds (distance) P-C4' energy: -35.619 flat angles C4'-P-C4' energy: -40.888 flat angles P-C4'-P energy: -28.738 tors. eta vs tors. theta energy: -33.794 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 137 Temperature: 1.250000 Total energy: -381.025967 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -381.025967 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -381.025967 (E_RNA) where: Base-Base interactions energy: -246.522 where: short stacking energy: -116.930 Base-Backbone interact. energy: -0.181 local terms energy: -134.322748 where: bonds (distance) C4'-P energy: -29.680 bonds (distance) P-C4' energy: -30.539 flat angles C4'-P-C4' energy: -43.617 flat angles P-C4'-P energy: -20.390 tors. eta vs tors. theta energy: -10.096 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 137 Temperature: 1.300000 Total energy: -319.083310 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -319.083310 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -319.083310 (E_RNA) where: Base-Base interactions energy: -182.964 where: short stacking energy: -100.413 Base-Backbone interact. energy: -0.344 local terms energy: -135.775608 where: bonds (distance) C4'-P energy: -32.403 bonds (distance) P-C4' energy: -34.208 flat angles C4'-P-C4' energy: -38.878 flat angles P-C4'-P energy: -22.343 tors. eta vs tors. theta energy: -7.944 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 137 Temperature: 1.350000 Total energy: -208.475868 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -208.475868 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -208.475868 (E_RNA) where: Base-Base interactions energy: -101.201 where: short stacking energy: -49.738 Base-Backbone interact. energy: -1.042 local terms energy: -106.232843 where: bonds (distance) C4'-P energy: -32.899 bonds (distance) P-C4' energy: -40.529 flat angles C4'-P-C4' energy: -34.481 flat angles P-C4'-P energy: -3.888 tors. eta vs tors. theta energy: 5.564 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: 7 ===================================== Write number: 138 Temperature: 0.900000 Total energy: -696.592765 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -696.592765 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -696.592765 (E_RNA) where: Base-Base interactions energy: -470.235 where: short stacking energy: -188.119 Base-Backbone interact. energy: -2.301 local terms energy: -224.056776 where: bonds (distance) C4'-P energy: -43.237 bonds (distance) P-C4' energy: -40.900 flat angles C4'-P-C4' energy: -47.452 flat angles P-C4'-P energy: -34.516 tors. eta vs tors. theta energy: -57.951 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: 3 ===================================== Write number: 138 Temperature: 0.950000 Total energy: -707.134651 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -707.134651 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -707.134651 (E_RNA) where: Base-Base interactions energy: -490.412 where: short stacking energy: -200.393 Base-Backbone interact. energy: 0.337 local terms energy: -217.059074 where: bonds (distance) C4'-P energy: -38.620 bonds (distance) P-C4' energy: -39.011 flat angles C4'-P-C4' energy: -46.298 flat angles P-C4'-P energy: -35.472 tors. eta vs tors. theta energy: -57.657 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: 1 ===================================== Write number: 138 Temperature: 1.000000 Total energy: -624.569441 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -624.569441 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -624.569441 (E_RNA) where: Base-Base interactions energy: -437.166 where: short stacking energy: -174.865 Base-Backbone interact. energy: 0.917 local terms energy: -188.319883 where: bonds (distance) C4'-P energy: -30.411 bonds (distance) P-C4' energy: -44.653 flat angles C4'-P-C4' energy: -45.202 flat angles P-C4'-P energy: -28.884 tors. eta vs tors. theta energy: -39.169 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 138 Temperature: 1.050000 Total energy: -596.717676 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.717676 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.717676 (E_RNA) where: Base-Base interactions energy: -407.228 where: short stacking energy: -187.363 Base-Backbone interact. energy: -0.173 local terms energy: -189.316628 where: bonds (distance) C4'-P energy: -35.353 bonds (distance) P-C4' energy: -36.005 flat angles C4'-P-C4' energy: -38.580 flat angles P-C4'-P energy: -28.125 tors. eta vs tors. theta energy: -51.253 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: 5, replica: 6 ===================================== Write number: 138 Temperature: 1.100000 Total energy: -562.680952 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.680952 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.680952 (E_RNA) where: Base-Base interactions energy: -375.792 where: short stacking energy: -171.619 Base-Backbone interact. energy: -1.157 local terms energy: -185.732076 where: bonds (distance) C4'-P energy: -35.890 bonds (distance) P-C4' energy: -35.124 flat angles C4'-P-C4' energy: -44.565 flat angles P-C4'-P energy: -28.182 tors. eta vs tors. theta energy: -41.971 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: 6, replica: 9 ===================================== Write number: 138 Temperature: 1.150000 Total energy: -466.446448 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -466.446448 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -466.446448 (E_RNA) where: Base-Base interactions energy: -303.804 where: short stacking energy: -129.762 Base-Backbone interact. energy: -0.400 local terms energy: -162.243041 where: bonds (distance) C4'-P energy: -23.551 bonds (distance) P-C4' energy: -38.137 flat angles C4'-P-C4' energy: -43.837 flat angles P-C4'-P energy: -26.524 tors. eta vs tors. theta energy: -30.194 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 138 Temperature: 1.200000 Total energy: -362.689495 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -362.689495 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -362.689495 (E_RNA) where: Base-Base interactions energy: -231.770 where: short stacking energy: -106.104 Base-Backbone interact. energy: -1.136 local terms energy: -129.783356 where: bonds (distance) C4'-P energy: -30.433 bonds (distance) P-C4' energy: -37.542 flat angles C4'-P-C4' energy: -29.042 flat angles P-C4'-P energy: -21.085 tors. eta vs tors. theta energy: -11.682 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: 4 ===================================== Write number: 138 Temperature: 1.250000 Total energy: -420.889966 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -420.889966 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -420.889966 (E_RNA) where: Base-Base interactions energy: -253.209 where: short stacking energy: -120.749 Base-Backbone interact. energy: 1.662 local terms energy: -169.343101 where: bonds (distance) C4'-P energy: -33.345 bonds (distance) P-C4' energy: -42.839 flat angles C4'-P-C4' energy: -43.375 flat angles P-C4'-P energy: -29.056 tors. eta vs tors. theta energy: -20.728 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: 9, replica: 8 ===================================== Write number: 138 Temperature: 1.300000 Total energy: -287.140423 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -287.140423 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -287.140423 (E_RNA) where: Base-Base interactions energy: -159.912 where: short stacking energy: -89.906 Base-Backbone interact. energy: 0.541 local terms energy: -127.769025 where: bonds (distance) C4'-P energy: -37.877 bonds (distance) P-C4' energy: -30.392 flat angles C4'-P-C4' energy: -27.967 flat angles P-C4'-P energy: -20.711 tors. eta vs tors. theta energy: -10.822 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: 10 ===================================== Write number: 138 Temperature: 1.350000 Total energy: -194.065664 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -194.065664 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -194.065664 (E_RNA) where: Base-Base interactions energy: -67.076 where: short stacking energy: -62.523 Base-Backbone interact. energy: -0.820 local terms energy: -126.169891 where: bonds (distance) C4'-P energy: -34.051 bonds (distance) P-C4' energy: -39.058 flat angles C4'-P-C4' energy: -28.786 flat angles P-C4'-P energy: -25.017 tors. eta vs tors. theta energy: 0.742 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: 1, replica: 7 ===================================== Write number: 139 Temperature: 0.900000 Total energy: -687.778271 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -687.778271 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -687.778271 (E_RNA) where: Base-Base interactions energy: -486.360 where: short stacking energy: -203.428 Base-Backbone interact. energy: -1.735 local terms energy: -199.683602 where: bonds (distance) C4'-P energy: -37.189 bonds (distance) P-C4' energy: -39.115 flat angles C4'-P-C4' energy: -45.344 flat angles P-C4'-P energy: -29.498 tors. eta vs tors. theta energy: -48.537 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: 139 Temperature: 0.950000 Total energy: -681.738615 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -681.738615 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -681.738615 (E_RNA) where: Base-Base interactions energy: -471.753 where: short stacking energy: -200.360 Base-Backbone interact. energy: 2.333 local terms energy: -212.318784 where: bonds (distance) C4'-P energy: -38.074 bonds (distance) P-C4' energy: -40.246 flat angles C4'-P-C4' energy: -47.744 flat angles P-C4'-P energy: -26.126 tors. eta vs tors. theta energy: -60.130 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: 3, replica: 1 ===================================== Write number: 139 Temperature: 1.000000 Total energy: -636.141882 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -636.141882 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -636.141882 (E_RNA) where: Base-Base interactions energy: -441.667 where: short stacking energy: -173.369 Base-Backbone interact. energy: -1.214 local terms energy: -193.261481 where: bonds (distance) C4'-P energy: -34.159 bonds (distance) P-C4' energy: -39.051 flat angles C4'-P-C4' energy: -43.982 flat angles P-C4'-P energy: -31.548 tors. eta vs tors. theta energy: -44.522 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: 6 ===================================== Write number: 139 Temperature: 1.050000 Total energy: -586.078302 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.078302 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.078302 (E_RNA) where: Base-Base interactions energy: -406.529 where: short stacking energy: -167.906 Base-Backbone interact. energy: -0.796 local terms energy: -178.753316 where: bonds (distance) C4'-P energy: -35.175 bonds (distance) P-C4' energy: -37.036 flat angles C4'-P-C4' energy: -41.621 flat angles P-C4'-P energy: -21.001 tors. eta vs tors. theta energy: -43.921 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 139 Temperature: 1.100000 Total energy: -583.845380 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.845380 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.845380 (E_RNA) where: Base-Base interactions energy: -385.004 where: short stacking energy: -188.890 Base-Backbone interact. energy: -0.222 local terms energy: -198.619748 where: bonds (distance) C4'-P energy: -38.664 bonds (distance) P-C4' energy: -36.085 flat angles C4'-P-C4' energy: -45.016 flat angles P-C4'-P energy: -18.975 tors. eta vs tors. theta energy: -59.880 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 139 Temperature: 1.150000 Total energy: -471.983091 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -471.983091 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -471.983091 (E_RNA) where: Base-Base interactions energy: -322.114 where: short stacking energy: -129.831 Base-Backbone interact. energy: 0.899 local terms energy: -150.768360 where: bonds (distance) C4'-P energy: -34.828 bonds (distance) P-C4' energy: -26.292 flat angles C4'-P-C4' energy: -37.734 flat angles P-C4'-P energy: -22.957 tors. eta vs tors. theta energy: -28.957 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 139 Temperature: 1.200000 Total energy: -362.264635 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -362.264635 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -362.264635 (E_RNA) where: Base-Base interactions energy: -218.715 where: short stacking energy: -104.781 Base-Backbone interact. energy: -0.839 local terms energy: -142.711017 where: bonds (distance) C4'-P energy: -34.449 bonds (distance) P-C4' energy: -43.668 flat angles C4'-P-C4' energy: -36.158 flat angles P-C4'-P energy: -20.150 tors. eta vs tors. theta energy: -8.286 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 139 Temperature: 1.250000 Total energy: -425.637975 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -425.637975 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -425.637975 (E_RNA) where: Base-Base interactions energy: -277.713 where: short stacking energy: -134.014 Base-Backbone interact. energy: 2.237 local terms energy: -150.161753 where: bonds (distance) C4'-P energy: -29.456 bonds (distance) P-C4' energy: -38.417 flat angles C4'-P-C4' energy: -35.489 flat angles P-C4'-P energy: -19.467 tors. eta vs tors. theta energy: -27.333 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: 139 Temperature: 1.300000 Total energy: -301.494599 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -301.494599 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -301.494599 (E_RNA) where: Base-Base interactions energy: -166.343 where: short stacking energy: -73.276 Base-Backbone interact. energy: -0.413 local terms energy: -134.738500 where: bonds (distance) C4'-P energy: -35.061 bonds (distance) P-C4' energy: -33.795 flat angles C4'-P-C4' energy: -28.181 flat angles P-C4'-P energy: -28.632 tors. eta vs tors. theta energy: -9.070 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: 10 ===================================== Write number: 139 Temperature: 1.350000 Total energy: -184.882071 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -184.882071 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -184.882071 (E_RNA) where: Base-Base interactions energy: -81.900 where: short stacking energy: -71.295 Base-Backbone interact. energy: 3.957 local terms energy: -106.939040 where: bonds (distance) C4'-P energy: -29.428 bonds (distance) P-C4' energy: -34.463 flat angles C4'-P-C4' energy: -27.834 flat angles P-C4'-P energy: -13.616 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: 1, replica: 3 ===================================== Write number: 140 Temperature: 0.900000 Total energy: -679.260566 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -679.260566 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -679.260566 (E_RNA) where: Base-Base interactions energy: -462.980 where: short stacking energy: -169.519 Base-Backbone interact. energy: -2.252 local terms energy: -214.028954 where: bonds (distance) C4'-P energy: -42.976 bonds (distance) P-C4' energy: -42.629 flat angles C4'-P-C4' energy: -40.384 flat angles P-C4'-P energy: -34.177 tors. eta vs tors. theta energy: -53.864 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: 2, replica: 7 ===================================== Write number: 140 Temperature: 0.950000 Total energy: -683.363462 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -683.363462 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -683.363462 (E_RNA) where: Base-Base interactions energy: -466.826 where: short stacking energy: -204.298 Base-Backbone interact. energy: -0.871 local terms energy: -215.665767 where: bonds (distance) C4'-P energy: -42.736 bonds (distance) P-C4' energy: -36.478 flat angles C4'-P-C4' energy: -40.172 flat angles P-C4'-P energy: -36.322 tors. eta vs tors. theta energy: -59.957 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 140 Temperature: 1.000000 Total energy: -623.532546 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -623.532546 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -623.532546 (E_RNA) where: Base-Base interactions energy: -426.443 where: short stacking energy: -158.350 Base-Backbone interact. energy: -1.314 local terms energy: -195.775322 where: bonds (distance) C4'-P energy: -38.791 bonds (distance) P-C4' energy: -37.374 flat angles C4'-P-C4' energy: -47.417 flat angles P-C4'-P energy: -34.823 tors. eta vs tors. theta energy: -37.371 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 140 Temperature: 1.050000 Total energy: -575.702106 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.702106 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.702106 (E_RNA) where: Base-Base interactions energy: -376.106 where: short stacking energy: -187.667 Base-Backbone interact. energy: -0.060 local terms energy: -199.535972 where: bonds (distance) C4'-P energy: -35.304 bonds (distance) P-C4' energy: -35.330 flat angles C4'-P-C4' energy: -44.390 flat angles P-C4'-P energy: -29.450 tors. eta vs tors. theta energy: -55.061 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: 2 ===================================== Write number: 140 Temperature: 1.100000 Total energy: -583.619606 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.619606 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.619606 (E_RNA) where: Base-Base interactions energy: -385.129 where: short stacking energy: -171.297 Base-Backbone interact. energy: -0.250 local terms energy: -198.241201 where: bonds (distance) C4'-P energy: -38.917 bonds (distance) P-C4' energy: -36.895 flat angles C4'-P-C4' energy: -40.754 flat angles P-C4'-P energy: -30.307 tors. eta vs tors. theta energy: -51.368 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 140 Temperature: 1.150000 Total energy: -420.547988 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -420.547988 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -420.547988 (E_RNA) where: Base-Base interactions energy: -255.902 where: short stacking energy: -129.474 Base-Backbone interact. energy: -0.320 local terms energy: -164.325866 where: bonds (distance) C4'-P energy: -38.066 bonds (distance) P-C4' energy: -36.741 flat angles C4'-P-C4' energy: -34.391 flat angles P-C4'-P energy: -18.622 tors. eta vs tors. theta energy: -36.506 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: 4 ===================================== Write number: 140 Temperature: 1.200000 Total energy: -428.874672 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -428.874672 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -428.874672 (E_RNA) where: Base-Base interactions energy: -266.402 where: short stacking energy: -126.155 Base-Backbone interact. energy: 1.121 local terms energy: -163.593168 where: bonds (distance) C4'-P energy: -36.351 bonds (distance) P-C4' energy: -37.728 flat angles C4'-P-C4' energy: -40.631 flat angles P-C4'-P energy: -14.494 tors. eta vs tors. theta energy: -34.389 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: 5 ===================================== Write number: 140 Temperature: 1.250000 Total energy: -332.089159 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -332.089159 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -332.089159 (E_RNA) where: Base-Base interactions energy: -203.013 where: short stacking energy: -85.002 Base-Backbone interact. energy: 6.566 local terms energy: -135.642491 where: bonds (distance) C4'-P energy: -39.242 bonds (distance) P-C4' energy: -32.101 flat angles C4'-P-C4' energy: -39.783 flat angles P-C4'-P energy: -23.039 tors. eta vs tors. theta energy: -1.477 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: 8 ===================================== Write number: 140 Temperature: 1.300000 Total energy: -335.655221 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -335.655221 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -335.655221 (E_RNA) where: Base-Base interactions energy: -192.998 where: short stacking energy: -94.051 Base-Backbone interact. energy: -0.304 local terms energy: -142.352729 where: bonds (distance) C4'-P energy: -37.608 bonds (distance) P-C4' energy: -30.629 flat angles C4'-P-C4' energy: -35.025 flat angles P-C4'-P energy: -22.284 tors. eta vs tors. theta energy: -16.807 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: 10, replica: 10 ===================================== Write number: 140 Temperature: 1.350000 Total energy: -187.198533 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -187.198533 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -187.198533 (E_RNA) where: Base-Base interactions energy: -82.157 where: short stacking energy: -65.787 Base-Backbone interact. energy: -0.998 local terms energy: -104.043832 where: bonds (distance) C4'-P energy: -30.763 bonds (distance) P-C4' energy: -40.956 flat angles C4'-P-C4' energy: -21.640 flat angles P-C4'-P energy: -17.407 tors. eta vs tors. theta energy: 6.723 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: 3 ===================================== Write number: 141 Temperature: 0.900000 Total energy: -695.610103 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -695.610103 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -695.610103 (E_RNA) where: Base-Base interactions energy: -466.036 where: short stacking energy: -194.618 Base-Backbone interact. energy: -1.112 local terms energy: -228.461876 where: bonds (distance) C4'-P energy: -41.503 bonds (distance) P-C4' energy: -44.142 flat angles C4'-P-C4' energy: -44.639 flat angles P-C4'-P energy: -34.024 tors. eta vs tors. theta energy: -64.154 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 141 Temperature: 0.950000 Total energy: -661.703534 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -661.703534 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -661.703534 (E_RNA) where: Base-Base interactions energy: -452.420 where: short stacking energy: -195.753 Base-Backbone interact. energy: -0.550 local terms energy: -208.732891 where: bonds (distance) C4'-P energy: -42.973 bonds (distance) P-C4' energy: -33.844 flat angles C4'-P-C4' energy: -43.712 flat angles P-C4'-P energy: -33.165 tors. eta vs tors. theta energy: -55.039 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: 1 ===================================== Write number: 141 Temperature: 1.000000 Total energy: -652.190674 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -652.190674 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -652.190674 (E_RNA) where: Base-Base interactions energy: -455.737 where: short stacking energy: -170.047 Base-Backbone interact. energy: -1.808 local terms energy: -194.645434 where: bonds (distance) C4'-P energy: -34.782 bonds (distance) P-C4' energy: -37.888 flat angles C4'-P-C4' energy: -44.008 flat angles P-C4'-P energy: -34.208 tors. eta vs tors. theta energy: -43.759 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 141 Temperature: 1.050000 Total energy: -576.180698 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.180698 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.180698 (E_RNA) where: Base-Base interactions energy: -378.480 where: short stacking energy: -165.699 Base-Backbone interact. energy: -1.971 local terms energy: -195.729562 where: bonds (distance) C4'-P energy: -39.367 bonds (distance) P-C4' energy: -39.994 flat angles C4'-P-C4' energy: -40.828 flat angles P-C4'-P energy: -26.764 tors. eta vs tors. theta energy: -48.776 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: 141 Temperature: 1.100000 Total energy: -569.942501 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.942501 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.942501 (E_RNA) where: Base-Base interactions energy: -373.863 where: short stacking energy: -171.522 Base-Backbone interact. energy: 0.525 local terms energy: -196.604897 where: bonds (distance) C4'-P energy: -35.432 bonds (distance) P-C4' energy: -35.046 flat angles C4'-P-C4' energy: -39.417 flat angles P-C4'-P energy: -31.704 tors. eta vs tors. theta energy: -55.006 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: 6, replica: 4 ===================================== Write number: 141 Temperature: 1.150000 Total energy: -440.834108 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -440.834108 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -440.834108 (E_RNA) where: Base-Base interactions energy: -276.840 where: short stacking energy: -123.863 Base-Backbone interact. energy: -1.053 local terms energy: -162.940490 where: bonds (distance) C4'-P energy: -33.848 bonds (distance) P-C4' energy: -38.827 flat angles C4'-P-C4' energy: -30.760 flat angles P-C4'-P energy: -31.611 tors. eta vs tors. theta energy: -27.894 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 141 Temperature: 1.200000 Total energy: -419.180372 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -419.180372 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -419.180372 (E_RNA) where: Base-Base interactions energy: -264.650 where: short stacking energy: -121.130 Base-Backbone interact. energy: -0.135 local terms energy: -154.396194 where: bonds (distance) C4'-P energy: -26.731 bonds (distance) P-C4' energy: -39.796 flat angles C4'-P-C4' energy: -33.003 flat angles P-C4'-P energy: -23.735 tors. eta vs tors. theta energy: -31.131 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: 8 ===================================== Write number: 141 Temperature: 1.250000 Total energy: -404.804703 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -404.804703 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -404.804703 (E_RNA) where: Base-Base interactions energy: -258.733 where: short stacking energy: -125.118 Base-Backbone interact. energy: 0.142 local terms energy: -146.212837 where: bonds (distance) C4'-P energy: -27.224 bonds (distance) P-C4' energy: -30.380 flat angles C4'-P-C4' energy: -37.761 flat angles P-C4'-P energy: -19.611 tors. eta vs tors. theta energy: -31.237 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 141 Temperature: 1.300000 Total energy: -339.576707 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -339.576707 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -339.576707 (E_RNA) where: Base-Base interactions energy: -211.985 where: short stacking energy: -92.915 Base-Backbone interact. energy: 0.982 local terms energy: -128.574196 where: bonds (distance) C4'-P energy: -29.946 bonds (distance) P-C4' energy: -33.805 flat angles C4'-P-C4' energy: -36.350 flat angles P-C4'-P energy: -16.201 tors. eta vs tors. theta energy: -12.272 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: 10 ===================================== Write number: 141 Temperature: 1.350000 Total energy: -203.546008 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -203.546008 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -203.546008 (E_RNA) where: Base-Base interactions energy: -81.341 where: short stacking energy: -69.315 Base-Backbone interact. energy: -1.336 local terms energy: -120.868903 where: bonds (distance) C4'-P energy: -26.336 bonds (distance) P-C4' energy: -34.447 flat angles C4'-P-C4' energy: -35.252 flat angles P-C4'-P energy: -20.781 tors. eta vs tors. theta energy: -4.052 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: 1, replica: 3 ===================================== Write number: 142 Temperature: 0.900000 Total energy: -693.169434 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -693.169434 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -693.169434 (E_RNA) where: Base-Base interactions energy: -481.845 where: short stacking energy: -192.599 Base-Backbone interact. energy: 0.442 local terms energy: -211.766012 where: bonds (distance) C4'-P energy: -39.991 bonds (distance) P-C4' energy: -37.671 flat angles C4'-P-C4' energy: -49.328 flat angles P-C4'-P energy: -31.593 tors. eta vs tors. theta energy: -53.184 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: 7 ===================================== Write number: 142 Temperature: 0.950000 Total energy: -668.635037 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -668.635037 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -668.635037 (E_RNA) where: Base-Base interactions energy: -460.069 where: short stacking energy: -191.791 Base-Backbone interact. energy: -1.092 local terms energy: -207.474524 where: bonds (distance) C4'-P energy: -38.190 bonds (distance) P-C4' energy: -40.874 flat angles C4'-P-C4' energy: -41.392 flat angles P-C4'-P energy: -25.696 tors. eta vs tors. theta energy: -61.322 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: 1 ===================================== Write number: 142 Temperature: 1.000000 Total energy: -626.081562 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -626.081562 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -626.081562 (E_RNA) where: Base-Base interactions energy: -426.060 where: short stacking energy: -172.007 Base-Backbone interact. energy: 0.423 local terms energy: -200.444876 where: bonds (distance) C4'-P energy: -38.218 bonds (distance) P-C4' energy: -33.687 flat angles C4'-P-C4' energy: -44.612 flat angles P-C4'-P energy: -36.413 tors. eta vs tors. theta energy: -47.515 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 142 Temperature: 1.050000 Total energy: -584.892607 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.892607 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.892607 (E_RNA) where: Base-Base interactions energy: -384.315 where: short stacking energy: -175.970 Base-Backbone interact. energy: -2.062 local terms energy: -198.516326 where: bonds (distance) C4'-P energy: -45.095 bonds (distance) P-C4' energy: -40.366 flat angles C4'-P-C4' energy: -37.626 flat angles P-C4'-P energy: -33.673 tors. eta vs tors. theta energy: -41.756 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: 2 ===================================== Write number: 142 Temperature: 1.100000 Total energy: -554.550525 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.550525 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.550525 (E_RNA) where: Base-Base interactions energy: -375.363 where: short stacking energy: -166.608 Base-Backbone interact. energy: -0.194 local terms energy: -178.994277 where: bonds (distance) C4'-P energy: -34.379 bonds (distance) P-C4' energy: -32.908 flat angles C4'-P-C4' energy: -33.837 flat angles P-C4'-P energy: -29.293 tors. eta vs tors. theta energy: -48.577 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 142 Temperature: 1.150000 Total energy: -452.958175 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -452.958175 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -452.958175 (E_RNA) where: Base-Base interactions energy: -294.281 where: short stacking energy: -150.399 Base-Backbone interact. energy: -1.421 local terms energy: -157.255423 where: bonds (distance) C4'-P energy: -34.982 bonds (distance) P-C4' energy: -30.744 flat angles C4'-P-C4' energy: -43.438 flat angles P-C4'-P energy: -13.824 tors. eta vs tors. theta energy: -34.268 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 142 Temperature: 1.200000 Total energy: -440.649737 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -440.649737 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -440.649737 (E_RNA) where: Base-Base interactions energy: -263.369 where: short stacking energy: -127.559 Base-Backbone interact. energy: 1.514 local terms energy: -178.793813 where: bonds (distance) C4'-P energy: -38.175 bonds (distance) P-C4' energy: -42.940 flat angles C4'-P-C4' energy: -39.296 flat angles P-C4'-P energy: -32.004 tors. eta vs tors. theta energy: -26.378 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: 9 ===================================== Write number: 142 Temperature: 1.250000 Total energy: -403.632654 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -403.632654 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -403.632654 (E_RNA) where: Base-Base interactions energy: -247.219 where: short stacking energy: -119.018 Base-Backbone interact. energy: 0.491 local terms energy: -156.904530 where: bonds (distance) C4'-P energy: -36.970 bonds (distance) P-C4' energy: -42.402 flat angles C4'-P-C4' energy: -36.739 flat angles P-C4'-P energy: -22.625 tors. eta vs tors. theta energy: -18.170 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 142 Temperature: 1.300000 Total energy: -358.618813 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -358.618813 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -358.618813 (E_RNA) where: Base-Base interactions energy: -234.821 where: short stacking energy: -103.220 Base-Backbone interact. energy: -0.031 local terms energy: -123.767610 where: bonds (distance) C4'-P energy: -30.952 bonds (distance) P-C4' energy: -35.735 flat angles C4'-P-C4' energy: -26.290 flat angles P-C4'-P energy: -20.736 tors. eta vs tors. theta energy: -10.055 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 142 Temperature: 1.350000 Total energy: -180.223516 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -180.223516 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -180.223516 (E_RNA) where: Base-Base interactions energy: -64.611 where: short stacking energy: -60.602 Base-Backbone interact. energy: 5.106 local terms energy: -120.718484 where: bonds (distance) C4'-P energy: -36.890 bonds (distance) P-C4' energy: -36.101 flat angles C4'-P-C4' energy: -21.365 flat angles P-C4'-P energy: -21.326 tors. eta vs tors. theta energy: -5.037 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: 3 ===================================== Write number: 143 Temperature: 0.900000 Total energy: -686.192656 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -686.192656 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -686.192656 (E_RNA) where: Base-Base interactions energy: -475.860 where: short stacking energy: -173.600 Base-Backbone interact. energy: -1.518 local terms energy: -208.813883 where: bonds (distance) C4'-P energy: -31.642 bonds (distance) P-C4' energy: -47.014 flat angles C4'-P-C4' energy: -40.539 flat angles P-C4'-P energy: -30.809 tors. eta vs tors. theta energy: -58.809 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 143 Temperature: 0.950000 Total energy: -665.422251 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -665.422251 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -665.422251 (E_RNA) where: Base-Base interactions energy: -456.381 where: short stacking energy: -184.776 Base-Backbone interact. energy: -1.164 local terms energy: -207.877916 where: bonds (distance) C4'-P energy: -36.970 bonds (distance) P-C4' energy: -40.212 flat angles C4'-P-C4' energy: -46.321 flat angles P-C4'-P energy: -23.288 tors. eta vs tors. theta energy: -61.087 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 143 Temperature: 1.000000 Total energy: -628.652081 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -628.652081 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -628.652081 (E_RNA) where: Base-Base interactions energy: -421.408 where: short stacking energy: -170.023 Base-Backbone interact. energy: -0.986 local terms energy: -206.257853 where: bonds (distance) C4'-P energy: -36.724 bonds (distance) P-C4' energy: -44.330 flat angles C4'-P-C4' energy: -47.416 flat angles P-C4'-P energy: -32.651 tors. eta vs tors. theta energy: -45.136 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 143 Temperature: 1.050000 Total energy: -583.276826 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.276826 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.276826 (E_RNA) where: Base-Base interactions energy: -397.828 where: short stacking energy: -167.914 Base-Backbone interact. energy: -0.996 local terms energy: -184.453615 where: bonds (distance) C4'-P energy: -37.900 bonds (distance) P-C4' energy: -40.907 flat angles C4'-P-C4' energy: -42.581 flat angles P-C4'-P energy: -16.995 tors. eta vs tors. theta energy: -46.070 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: 5, replica: 2 ===================================== Write number: 143 Temperature: 1.100000 Total energy: -541.561242 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.561242 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.561242 (E_RNA) where: Base-Base interactions energy: -356.467 where: short stacking energy: -156.303 Base-Backbone interact. energy: 0.003 local terms energy: -185.096614 where: bonds (distance) C4'-P energy: -40.197 bonds (distance) P-C4' energy: -38.338 flat angles C4'-P-C4' energy: -37.323 flat angles P-C4'-P energy: -28.849 tors. eta vs tors. theta energy: -40.389 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 143 Temperature: 1.150000 Total energy: -437.932650 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -437.932650 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -437.932650 (E_RNA) where: Base-Base interactions energy: -277.288 where: short stacking energy: -155.073 Base-Backbone interact. energy: -0.218 local terms energy: -160.426100 where: bonds (distance) C4'-P energy: -32.666 bonds (distance) P-C4' energy: -37.939 flat angles C4'-P-C4' energy: -43.920 flat angles P-C4'-P energy: -13.723 tors. eta vs tors. theta energy: -32.178 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 143 Temperature: 1.200000 Total energy: -455.105055 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -455.105055 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -455.105055 (E_RNA) where: Base-Base interactions energy: -286.333 where: short stacking energy: -138.438 Base-Backbone interact. energy: -0.490 local terms energy: -168.282922 where: bonds (distance) C4'-P energy: -39.933 bonds (distance) P-C4' energy: -34.200 flat angles C4'-P-C4' energy: -40.041 flat angles P-C4'-P energy: -25.255 tors. eta vs tors. theta energy: -28.854 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 143 Temperature: 1.250000 Total energy: -388.576344 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -388.576344 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -388.576344 (E_RNA) where: Base-Base interactions energy: -238.503 where: short stacking energy: -101.422 Base-Backbone interact. energy: 0.949 local terms energy: -151.022418 where: bonds (distance) C4'-P energy: -35.301 bonds (distance) P-C4' energy: -35.306 flat angles C4'-P-C4' energy: -39.076 flat angles P-C4'-P energy: -23.341 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: 9, replica: 9 ===================================== Write number: 143 Temperature: 1.300000 Total energy: -366.332918 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -366.332918 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -366.332918 (E_RNA) where: Base-Base interactions energy: -222.955 where: short stacking energy: -101.378 Base-Backbone interact. energy: -0.456 local terms energy: -142.922044 where: bonds (distance) C4'-P energy: -28.088 bonds (distance) P-C4' energy: -32.316 flat angles C4'-P-C4' energy: -40.556 flat angles P-C4'-P energy: -25.522 tors. eta vs tors. theta energy: -16.439 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 143 Temperature: 1.350000 Total energy: -196.759688 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -196.759688 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -196.759688 (E_RNA) where: Base-Base interactions energy: -82.096 where: short stacking energy: -60.054 Base-Backbone interact. energy: -0.721 local terms energy: -113.942653 where: bonds (distance) C4'-P energy: -37.189 bonds (distance) P-C4' energy: -37.151 flat angles C4'-P-C4' energy: -30.226 flat angles P-C4'-P energy: -14.441 tors. eta vs tors. theta energy: 5.064 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 144 Temperature: 0.900000 Total energy: -681.715928 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -681.715928 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -681.715928 (E_RNA) where: Base-Base interactions energy: -457.462 where: short stacking energy: -197.571 Base-Backbone interact. energy: -1.075 local terms energy: -223.178753 where: bonds (distance) C4'-P energy: -43.135 bonds (distance) P-C4' energy: -42.684 flat angles C4'-P-C4' energy: -44.280 flat angles P-C4'-P energy: -27.667 tors. eta vs tors. theta energy: -65.413 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 144 Temperature: 0.950000 Total energy: -681.768894 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -681.768894 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -681.768894 (E_RNA) where: Base-Base interactions energy: -469.854 where: short stacking energy: -174.954 Base-Backbone interact. energy: -0.377 local terms energy: -211.537499 where: bonds (distance) C4'-P energy: -36.162 bonds (distance) P-C4' energy: -41.524 flat angles C4'-P-C4' energy: -48.037 flat angles P-C4'-P energy: -32.420 tors. eta vs tors. theta energy: -53.394 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 144 Temperature: 1.000000 Total energy: -583.305084 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.305084 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.305084 (E_RNA) where: Base-Base interactions energy: -384.262 where: short stacking energy: -162.977 Base-Backbone interact. energy: -0.729 local terms energy: -198.314070 where: bonds (distance) C4'-P energy: -44.260 bonds (distance) P-C4' energy: -42.218 flat angles C4'-P-C4' energy: -37.662 flat angles P-C4'-P energy: -32.639 tors. eta vs tors. theta energy: -41.536 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 144 Temperature: 1.050000 Total energy: -634.781740 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -634.781740 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -634.781740 (E_RNA) where: Base-Base interactions energy: -455.464 where: short stacking energy: -172.266 Base-Backbone interact. energy: -0.849 local terms energy: -178.468754 where: bonds (distance) C4'-P energy: -31.294 bonds (distance) P-C4' energy: -38.050 flat angles C4'-P-C4' energy: -38.358 flat angles P-C4'-P energy: -26.526 tors. eta vs tors. theta energy: -44.241 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 144 Temperature: 1.100000 Total energy: -579.813808 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.813808 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.813808 (E_RNA) where: Base-Base interactions energy: -373.872 where: short stacking energy: -164.209 Base-Backbone interact. energy: -0.697 local terms energy: -205.244984 where: bonds (distance) C4'-P energy: -47.601 bonds (distance) P-C4' energy: -31.727 flat angles C4'-P-C4' energy: -43.427 flat angles P-C4'-P energy: -35.666 tors. eta vs tors. theta energy: -46.825 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: 8 ===================================== Write number: 144 Temperature: 1.150000 Total energy: -518.299931 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.299931 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.299931 (E_RNA) where: Base-Base interactions energy: -339.628 where: short stacking energy: -163.415 Base-Backbone interact. energy: 2.134 local terms energy: -180.806665 where: bonds (distance) C4'-P energy: -34.252 bonds (distance) P-C4' energy: -24.820 flat angles C4'-P-C4' energy: -44.223 flat angles P-C4'-P energy: -29.827 tors. eta vs tors. theta energy: -47.685 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: 7, replica: 4 ===================================== Write number: 144 Temperature: 1.200000 Total energy: -453.661252 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -453.661252 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -453.661252 (E_RNA) where: Base-Base interactions energy: -277.757 where: short stacking energy: -146.672 Base-Backbone interact. energy: -0.385 local terms energy: -175.518719 where: bonds (distance) C4'-P energy: -34.988 bonds (distance) P-C4' energy: -33.086 flat angles C4'-P-C4' energy: -34.867 flat angles P-C4'-P energy: -30.341 tors. eta vs tors. theta energy: -42.237 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: 144 Temperature: 1.250000 Total energy: -385.309615 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -385.309615 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -385.309615 (E_RNA) where: Base-Base interactions energy: -249.891 where: short stacking energy: -103.350 Base-Backbone interact. energy: -1.580 local terms energy: -133.838432 where: bonds (distance) C4'-P energy: -34.268 bonds (distance) P-C4' energy: -33.864 flat angles C4'-P-C4' energy: -32.314 flat angles P-C4'-P energy: -19.002 tors. eta vs tors. theta energy: -14.391 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 144 Temperature: 1.300000 Total energy: -372.936117 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -372.936117 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -372.936117 (E_RNA) where: Base-Base interactions energy: -240.669 where: short stacking energy: -101.921 Base-Backbone interact. energy: -2.122 local terms energy: -130.145113 where: bonds (distance) C4'-P energy: -36.538 bonds (distance) P-C4' energy: -21.227 flat angles C4'-P-C4' energy: -32.899 flat angles P-C4'-P energy: -20.866 tors. eta vs tors. theta energy: -18.615 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 144 Temperature: 1.350000 Total energy: -186.931448 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -186.931448 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -186.931448 (E_RNA) where: Base-Base interactions energy: -74.120 where: short stacking energy: -59.407 Base-Backbone interact. energy: 2.264 local terms energy: -115.076070 where: bonds (distance) C4'-P energy: -27.476 bonds (distance) P-C4' energy: -33.704 flat angles C4'-P-C4' energy: -32.112 flat angles P-C4'-P energy: -19.450 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: 7 ===================================== Write number: 145 Temperature: 0.900000 Total energy: -684.927416 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -684.927416 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -684.927416 (E_RNA) where: Base-Base interactions energy: -471.119 where: short stacking energy: -191.589 Base-Backbone interact. energy: -0.107 local terms energy: -213.701193 where: bonds (distance) C4'-P energy: -38.000 bonds (distance) P-C4' energy: -45.716 flat angles C4'-P-C4' energy: -43.173 flat angles P-C4'-P energy: -27.634 tors. eta vs tors. theta energy: -59.178 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 145 Temperature: 0.950000 Total energy: -674.269627 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -674.269627 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -674.269627 (E_RNA) where: Base-Base interactions energy: -459.657 where: short stacking energy: -183.546 Base-Backbone interact. energy: -0.434 local terms energy: -214.178942 where: bonds (distance) C4'-P energy: -43.675 bonds (distance) P-C4' energy: -40.369 flat angles C4'-P-C4' energy: -45.690 flat angles P-C4'-P energy: -28.661 tors. eta vs tors. theta energy: -55.784 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: 3, replica: 6 ===================================== Write number: 145 Temperature: 1.000000 Total energy: -568.523739 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.523739 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.523739 (E_RNA) where: Base-Base interactions energy: -386.334 where: short stacking energy: -159.620 Base-Backbone interact. energy: -0.564 local terms energy: -181.625934 where: bonds (distance) C4'-P energy: -34.089 bonds (distance) P-C4' energy: -36.052 flat angles C4'-P-C4' energy: -39.249 flat angles P-C4'-P energy: -29.550 tors. eta vs tors. theta energy: -42.687 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: 1 ===================================== Write number: 145 Temperature: 1.050000 Total energy: -617.840307 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -617.840307 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -617.840307 (E_RNA) where: Base-Base interactions energy: -425.284 where: short stacking energy: -161.962 Base-Backbone interact. energy: -1.930 local terms energy: -190.626194 where: bonds (distance) C4'-P energy: -34.629 bonds (distance) P-C4' energy: -42.989 flat angles C4'-P-C4' energy: -38.662 flat angles P-C4'-P energy: -26.740 tors. eta vs tors. theta energy: -47.606 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 145 Temperature: 1.100000 Total energy: -571.259179 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.259179 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.259179 (E_RNA) where: Base-Base interactions energy: -389.448 where: short stacking energy: -166.888 Base-Backbone interact. energy: -0.246 local terms energy: -181.565195 where: bonds (distance) C4'-P energy: -33.487 bonds (distance) P-C4' energy: -37.560 flat angles C4'-P-C4' energy: -39.775 flat angles P-C4'-P energy: -14.002 tors. eta vs tors. theta energy: -56.740 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: 4 ===================================== Write number: 145 Temperature: 1.150000 Total energy: -496.773046 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -496.773046 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -496.773046 (E_RNA) where: Base-Base interactions energy: -328.533 where: short stacking energy: -151.392 Base-Backbone interact. energy: -0.291 local terms energy: -167.949011 where: bonds (distance) C4'-P energy: -32.692 bonds (distance) P-C4' energy: -35.234 flat angles C4'-P-C4' energy: -41.567 flat angles P-C4'-P energy: -21.560 tors. eta vs tors. theta energy: -36.896 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 145 Temperature: 1.200000 Total energy: -485.135742 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -485.135742 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -485.135742 (E_RNA) where: Base-Base interactions energy: -306.945 where: short stacking energy: -141.267 Base-Backbone interact. energy: -1.380 local terms energy: -176.810598 where: bonds (distance) C4'-P energy: -36.384 bonds (distance) P-C4' energy: -42.059 flat angles C4'-P-C4' energy: -35.145 flat angles P-C4'-P energy: -26.657 tors. eta vs tors. theta energy: -36.566 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 145 Temperature: 1.250000 Total energy: -358.584178 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -358.584178 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -358.584178 (E_RNA) where: Base-Base interactions energy: -221.443 where: short stacking energy: -95.816 Base-Backbone interact. energy: -1.442 local terms energy: -135.699449 where: bonds (distance) C4'-P energy: -35.443 bonds (distance) P-C4' energy: -42.083 flat angles C4'-P-C4' energy: -34.412 flat angles P-C4'-P energy: -14.978 tors. eta vs tors. theta energy: -8.783 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: 9 ===================================== Write number: 145 Temperature: 1.300000 Total energy: -413.680201 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -413.680201 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -413.680201 (E_RNA) where: Base-Base interactions energy: -239.854 where: short stacking energy: -125.249 Base-Backbone interact. energy: -0.255 local terms energy: -173.571338 where: bonds (distance) C4'-P energy: -40.363 bonds (distance) P-C4' energy: -41.990 flat angles C4'-P-C4' energy: -34.266 flat angles P-C4'-P energy: -22.492 tors. eta vs tors. theta energy: -34.460 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 145 Temperature: 1.350000 Total energy: -184.411889 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -184.411889 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -184.411889 (E_RNA) where: Base-Base interactions energy: -80.018 where: short stacking energy: -73.078 Base-Backbone interact. energy: -0.497 local terms energy: -103.896147 where: bonds (distance) C4'-P energy: -26.156 bonds (distance) P-C4' energy: -19.729 flat angles C4'-P-C4' energy: -42.514 flat angles P-C4'-P energy: -14.270 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: 7 ===================================== Write number: 146 Temperature: 0.900000 Total energy: -691.682676 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -691.682676 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -691.682676 (E_RNA) where: Base-Base interactions energy: -471.582 where: short stacking energy: -204.094 Base-Backbone interact. energy: -0.521 local terms energy: -219.579001 where: bonds (distance) C4'-P energy: -34.037 bonds (distance) P-C4' energy: -41.404 flat angles C4'-P-C4' energy: -48.007 flat angles P-C4'-P energy: -33.063 tors. eta vs tors. theta energy: -63.069 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 146 Temperature: 0.950000 Total energy: -662.467639 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -662.467639 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -662.467639 (E_RNA) where: Base-Base interactions energy: -456.104 where: short stacking energy: -192.748 Base-Backbone interact. energy: -0.535 local terms energy: -205.828798 where: bonds (distance) C4'-P energy: -38.708 bonds (distance) P-C4' energy: -37.312 flat angles C4'-P-C4' energy: -39.434 flat angles P-C4'-P energy: -35.016 tors. eta vs tors. theta energy: -55.358 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 146 Temperature: 1.000000 Total energy: -640.088538 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -640.088538 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -640.088538 (E_RNA) where: Base-Base interactions energy: -438.698 where: short stacking energy: -180.110 Base-Backbone interact. energy: -1.167 local terms energy: -200.223435 where: bonds (distance) C4'-P energy: -40.545 bonds (distance) P-C4' energy: -38.331 flat angles C4'-P-C4' energy: -43.626 flat angles P-C4'-P energy: -26.714 tors. eta vs tors. theta energy: -51.007 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 146 Temperature: 1.050000 Total energy: -564.341167 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.341167 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.341167 (E_RNA) where: Base-Base interactions energy: -382.412 where: short stacking energy: -168.238 Base-Backbone interact. energy: -0.624 local terms energy: -181.305647 where: bonds (distance) C4'-P energy: -38.057 bonds (distance) P-C4' energy: -36.894 flat angles C4'-P-C4' energy: -39.162 flat angles P-C4'-P energy: -25.276 tors. eta vs tors. theta energy: -41.917 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: 146 Temperature: 1.100000 Total energy: -489.448191 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -489.448191 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -489.448191 (E_RNA) where: Base-Base interactions energy: -318.954 where: short stacking energy: -150.524 Base-Backbone interact. energy: -2.594 local terms energy: -167.900430 where: bonds (distance) C4'-P energy: -34.669 bonds (distance) P-C4' energy: -35.339 flat angles C4'-P-C4' energy: -41.858 flat angles P-C4'-P energy: -16.974 tors. eta vs tors. theta energy: -39.060 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: 2 ===================================== Write number: 146 Temperature: 1.150000 Total energy: -543.045579 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.045579 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.045579 (E_RNA) where: Base-Base interactions energy: -363.780 where: short stacking energy: -163.355 Base-Backbone interact. energy: 1.028 local terms energy: -180.293313 where: bonds (distance) C4'-P energy: -32.372 bonds (distance) P-C4' energy: -25.973 flat angles C4'-P-C4' energy: -44.676 flat angles P-C4'-P energy: -28.188 tors. eta vs tors. theta energy: -49.084 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 146 Temperature: 1.200000 Total energy: -459.253412 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -459.253412 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -459.253412 (E_RNA) where: Base-Base interactions energy: -281.233 where: short stacking energy: -140.154 Base-Backbone interact. energy: -0.962 local terms energy: -177.058451 where: bonds (distance) C4'-P energy: -37.317 bonds (distance) P-C4' energy: -43.638 flat angles C4'-P-C4' energy: -36.504 flat angles P-C4'-P energy: -17.369 tors. eta vs tors. theta energy: -42.231 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: 5 ===================================== Write number: 146 Temperature: 1.250000 Total energy: -398.841247 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -398.841247 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -398.841247 (E_RNA) where: Base-Base interactions energy: -234.301 where: short stacking energy: -113.469 Base-Backbone interact. energy: 0.418 local terms energy: -164.958499 where: bonds (distance) C4'-P energy: -36.591 bonds (distance) P-C4' energy: -39.546 flat angles C4'-P-C4' energy: -37.064 flat angles P-C4'-P energy: -27.664 tors. eta vs tors. theta energy: -24.094 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 146 Temperature: 1.300000 Total energy: -362.844823 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -362.844823 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -362.844823 (E_RNA) where: Base-Base interactions energy: -232.249 where: short stacking energy: -114.786 Base-Backbone interact. energy: -0.363 local terms energy: -130.232737 where: bonds (distance) C4'-P energy: -32.044 bonds (distance) P-C4' energy: -21.340 flat angles C4'-P-C4' energy: -30.472 flat angles P-C4'-P energy: -19.242 tors. eta vs tors. theta energy: -27.135 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 146 Temperature: 1.350000 Total energy: -187.451134 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -187.451134 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -187.451134 (E_RNA) where: Base-Base interactions energy: -56.958 where: short stacking energy: -45.201 Base-Backbone interact. energy: 1.907 local terms energy: -132.399874 where: bonds (distance) C4'-P energy: -35.015 bonds (distance) P-C4' energy: -39.287 flat angles C4'-P-C4' energy: -37.712 flat angles P-C4'-P energy: -20.480 tors. eta vs tors. theta energy: 0.095 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 147 Temperature: 0.900000 Total energy: -687.735688 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -687.735688 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -687.735688 (E_RNA) where: Base-Base interactions energy: -468.358 where: short stacking energy: -215.718 Base-Backbone interact. energy: -0.172 local terms energy: -219.205185 where: bonds (distance) C4'-P energy: -32.790 bonds (distance) P-C4' energy: -42.808 flat angles C4'-P-C4' energy: -43.330 flat angles P-C4'-P energy: -35.755 tors. eta vs tors. theta energy: -64.522 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 147 Temperature: 0.950000 Total energy: -662.788667 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -662.788667 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -662.788667 (E_RNA) where: Base-Base interactions energy: -450.540 where: short stacking energy: -176.661 Base-Backbone interact. energy: -0.303 local terms energy: -211.944796 where: bonds (distance) C4'-P energy: -40.701 bonds (distance) P-C4' energy: -43.585 flat angles C4'-P-C4' energy: -47.942 flat angles P-C4'-P energy: -28.928 tors. eta vs tors. theta energy: -50.788 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: 3, replica: 1 ===================================== Write number: 147 Temperature: 1.000000 Total energy: -648.832062 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -648.832062 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -648.832062 (E_RNA) where: Base-Base interactions energy: -447.797 where: short stacking energy: -183.283 Base-Backbone interact. energy: -0.314 local terms energy: -200.721041 where: bonds (distance) C4'-P energy: -45.606 bonds (distance) P-C4' energy: -42.960 flat angles C4'-P-C4' energy: -45.617 flat angles P-C4'-P energy: -22.023 tors. eta vs tors. theta energy: -44.515 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: 6 ===================================== Write number: 147 Temperature: 1.050000 Total energy: -588.681069 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.681069 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.681069 (E_RNA) where: Base-Base interactions energy: -385.054 where: short stacking energy: -173.734 Base-Backbone interact. energy: -2.395 local terms energy: -201.232890 where: bonds (distance) C4'-P energy: -43.721 bonds (distance) P-C4' energy: -41.734 flat angles C4'-P-C4' energy: -34.009 flat angles P-C4'-P energy: -33.592 tors. eta vs tors. theta energy: -48.177 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: 4 ===================================== Write number: 147 Temperature: 1.100000 Total energy: -500.196616 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -500.196616 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.196616 (E_RNA) where: Base-Base interactions energy: -333.649 where: short stacking energy: -150.318 Base-Backbone interact. energy: 0.127 local terms energy: -166.674425 where: bonds (distance) C4'-P energy: -40.579 bonds (distance) P-C4' energy: -37.348 flat angles C4'-P-C4' energy: -42.506 flat angles P-C4'-P energy: -15.725 tors. eta vs tors. theta energy: -30.517 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: 8 ===================================== Write number: 147 Temperature: 1.150000 Total energy: -512.725726 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.725726 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.725726 (E_RNA) where: Base-Base interactions energy: -341.263 where: short stacking energy: -163.752 Base-Backbone interact. energy: 1.372 local terms energy: -172.834703 where: bonds (distance) C4'-P energy: -35.602 bonds (distance) P-C4' energy: -33.208 flat angles C4'-P-C4' energy: -32.406 flat angles P-C4'-P energy: -26.563 tors. eta vs tors. theta energy: -45.055 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: 7, replica: 2 ===================================== Write number: 147 Temperature: 1.200000 Total energy: -520.481840 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.481840 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.481840 (E_RNA) where: Base-Base interactions energy: -336.506 where: short stacking energy: -147.206 Base-Backbone interact. energy: -0.871 local terms energy: -183.104777 where: bonds (distance) C4'-P energy: -33.625 bonds (distance) P-C4' energy: -37.742 flat angles C4'-P-C4' energy: -38.299 flat angles P-C4'-P energy: -28.120 tors. eta vs tors. theta energy: -45.319 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: 5 ===================================== Write number: 147 Temperature: 1.250000 Total energy: -366.508304 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -366.508304 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -366.508304 (E_RNA) where: Base-Base interactions energy: -230.997 where: short stacking energy: -106.070 Base-Backbone interact. energy: 1.414 local terms energy: -136.925414 where: bonds (distance) C4'-P energy: -23.719 bonds (distance) P-C4' energy: -37.508 flat angles C4'-P-C4' energy: -39.455 flat angles P-C4'-P energy: -19.179 tors. eta vs tors. theta energy: -17.064 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 147 Temperature: 1.300000 Total energy: -331.672992 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -331.672992 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -331.672992 (E_RNA) where: Base-Base interactions energy: -187.412 where: short stacking energy: -96.184 Base-Backbone interact. energy: -1.064 local terms energy: -143.196449 where: bonds (distance) C4'-P energy: -38.842 bonds (distance) P-C4' energy: -32.729 flat angles C4'-P-C4' energy: -37.614 flat angles P-C4'-P energy: -17.036 tors. eta vs tors. theta energy: -16.976 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: 10 ===================================== Write number: 147 Temperature: 1.350000 Total energy: -179.996367 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -179.996367 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -179.996367 (E_RNA) where: Base-Base interactions energy: -52.885 where: short stacking energy: -47.246 Base-Backbone interact. energy: 1.642 local terms energy: -128.753924 where: bonds (distance) C4'-P energy: -43.388 bonds (distance) P-C4' energy: -43.007 flat angles C4'-P-C4' energy: -29.998 flat angles P-C4'-P energy: -16.332 tors. eta vs tors. theta energy: 3.970 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 148 Temperature: 0.900000 Total energy: -690.536715 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -690.536715 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -690.536715 (E_RNA) where: Base-Base interactions energy: -465.059 where: short stacking energy: -205.006 Base-Backbone interact. energy: 1.045 local terms energy: -226.522519 where: bonds (distance) C4'-P energy: -40.394 bonds (distance) P-C4' energy: -44.828 flat angles C4'-P-C4' energy: -47.687 flat angles P-C4'-P energy: -29.318 tors. eta vs tors. theta energy: -64.295 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: 3 ===================================== Write number: 148 Temperature: 0.950000 Total energy: -676.431275 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -676.431275 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -676.431275 (E_RNA) where: Base-Base interactions energy: -475.628 where: short stacking energy: -177.480 Base-Backbone interact. energy: -1.364 local terms energy: -199.440103 where: bonds (distance) C4'-P energy: -37.980 bonds (distance) P-C4' energy: -42.153 flat angles C4'-P-C4' energy: -39.736 flat angles P-C4'-P energy: -29.794 tors. eta vs tors. theta energy: -49.777 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 148 Temperature: 1.000000 Total energy: -650.813516 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -650.813516 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -650.813516 (E_RNA) where: Base-Base interactions energy: -450.954 where: short stacking energy: -174.464 Base-Backbone interact. energy: -2.564 local terms energy: -197.294829 where: bonds (distance) C4'-P energy: -31.390 bonds (distance) P-C4' energy: -42.485 flat angles C4'-P-C4' energy: -43.905 flat angles P-C4'-P energy: -36.906 tors. eta vs tors. theta energy: -42.608 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: 4, replica: 6 ===================================== Write number: 148 Temperature: 1.050000 Total energy: -585.831135 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.831135 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.831135 (E_RNA) where: Base-Base interactions energy: -392.921 where: short stacking energy: -168.301 Base-Backbone interact. energy: -1.039 local terms energy: -191.870658 where: bonds (distance) C4'-P energy: -37.276 bonds (distance) P-C4' energy: -37.200 flat angles C4'-P-C4' energy: -39.330 flat angles P-C4'-P energy: -29.115 tors. eta vs tors. theta energy: -48.950 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: 8 ===================================== Write number: 148 Temperature: 1.100000 Total energy: -526.993442 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.993442 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.993442 (E_RNA) where: Base-Base interactions energy: -332.086 where: short stacking energy: -166.909 Base-Backbone interact. energy: -0.541 local terms energy: -194.365888 where: bonds (distance) C4'-P energy: -39.891 bonds (distance) P-C4' energy: -36.394 flat angles C4'-P-C4' energy: -45.655 flat angles P-C4'-P energy: -30.597 tors. eta vs tors. theta energy: -41.829 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 148 Temperature: 1.150000 Total energy: -459.380941 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -459.380941 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -459.380941 (E_RNA) where: Base-Base interactions energy: -285.097 where: short stacking energy: -132.283 Base-Backbone interact. energy: -0.684 local terms energy: -173.600901 where: bonds (distance) C4'-P energy: -41.717 bonds (distance) P-C4' energy: -38.656 flat angles C4'-P-C4' energy: -38.850 flat angles P-C4'-P energy: -25.494 tors. eta vs tors. theta energy: -28.883 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 148 Temperature: 1.200000 Total energy: -514.651971 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.651971 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.651971 (E_RNA) where: Base-Base interactions energy: -321.890 where: short stacking energy: -145.959 Base-Backbone interact. energy: -1.009 local terms energy: -191.753138 where: bonds (distance) C4'-P energy: -35.381 bonds (distance) P-C4' energy: -38.775 flat angles C4'-P-C4' energy: -42.090 flat angles P-C4'-P energy: -29.720 tors. eta vs tors. theta energy: -45.786 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 148 Temperature: 1.250000 Total energy: -378.159143 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -378.159143 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -378.159143 (E_RNA) where: Base-Base interactions energy: -230.581 where: short stacking energy: -108.810 Base-Backbone interact. energy: -1.121 local terms energy: -146.456954 where: bonds (distance) C4'-P energy: -33.519 bonds (distance) P-C4' energy: -36.746 flat angles C4'-P-C4' energy: -36.397 flat angles P-C4'-P energy: -18.032 tors. eta vs tors. theta energy: -21.762 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 148 Temperature: 1.300000 Total energy: -326.216607 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -326.216607 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -326.216607 (E_RNA) where: Base-Base interactions energy: -174.905 where: short stacking energy: -92.125 Base-Backbone interact. energy: -0.909 local terms energy: -150.402295 where: bonds (distance) C4'-P energy: -33.839 bonds (distance) P-C4' energy: -42.124 flat angles C4'-P-C4' energy: -36.747 flat angles P-C4'-P energy: -22.311 tors. eta vs tors. theta energy: -15.382 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: 10 ===================================== Write number: 148 Temperature: 1.350000 Total energy: -191.715816 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -191.715816 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -191.715816 (E_RNA) where: Base-Base interactions energy: -83.836 where: short stacking energy: -47.683 Base-Backbone interact. energy: 2.437 local terms energy: -110.316802 where: bonds (distance) C4'-P energy: -37.483 bonds (distance) P-C4' energy: -26.536 flat angles C4'-P-C4' energy: -25.057 flat angles P-C4'-P energy: -25.244 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: 7 ===================================== Write number: 149 Temperature: 0.900000 Total energy: -697.895252 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -697.895252 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -697.895252 (E_RNA) where: Base-Base interactions energy: -463.298 where: short stacking energy: -206.944 Base-Backbone interact. energy: -1.280 local terms energy: -233.318010 where: bonds (distance) C4'-P energy: -45.445 bonds (distance) P-C4' energy: -42.250 flat angles C4'-P-C4' energy: -46.594 flat angles P-C4'-P energy: -31.553 tors. eta vs tors. theta energy: -67.476 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 149 Temperature: 0.950000 Total energy: -668.032144 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -668.032144 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -668.032144 (E_RNA) where: Base-Base interactions energy: -465.065 where: short stacking energy: -168.701 Base-Backbone interact. energy: -1.579 local terms energy: -201.388847 where: bonds (distance) C4'-P energy: -34.534 bonds (distance) P-C4' energy: -41.312 flat angles C4'-P-C4' energy: -41.598 flat angles P-C4'-P energy: -30.476 tors. eta vs tors. theta energy: -53.469 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 149 Temperature: 1.000000 Total energy: -641.038550 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -641.038550 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -641.038550 (E_RNA) where: Base-Base interactions energy: -441.838 where: short stacking energy: -176.053 Base-Backbone interact. energy: 0.745 local terms energy: -199.946185 where: bonds (distance) C4'-P energy: -42.405 bonds (distance) P-C4' energy: -41.475 flat angles C4'-P-C4' energy: -43.316 flat angles P-C4'-P energy: -27.171 tors. eta vs tors. theta energy: -45.579 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 149 Temperature: 1.050000 Total energy: -583.116130 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.116130 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.116130 (E_RNA) where: Base-Base interactions energy: -390.708 where: short stacking energy: -178.011 Base-Backbone interact. energy: -1.078 local terms energy: -191.330921 where: bonds (distance) C4'-P energy: -28.550 bonds (distance) P-C4' energy: -39.600 flat angles C4'-P-C4' energy: -40.455 flat angles P-C4'-P energy: -27.691 tors. eta vs tors. theta energy: -55.035 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: 5, replica: 8 ===================================== Write number: 149 Temperature: 1.100000 Total energy: -536.798398 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.798398 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.798398 (E_RNA) where: Base-Base interactions energy: -331.855 where: short stacking energy: -159.535 Base-Backbone interact. energy: -0.848 local terms energy: -204.096036 where: bonds (distance) C4'-P energy: -42.288 bonds (distance) P-C4' energy: -45.129 flat angles C4'-P-C4' energy: -40.204 flat angles P-C4'-P energy: -31.622 tors. eta vs tors. theta energy: -44.853 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: 2 ===================================== Write number: 149 Temperature: 1.150000 Total energy: -484.281287 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -484.281287 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -484.281287 (E_RNA) where: Base-Base interactions energy: -314.542 where: short stacking energy: -132.520 Base-Backbone interact. energy: -0.227 local terms energy: -169.513052 where: bonds (distance) C4'-P energy: -32.082 bonds (distance) P-C4' energy: -37.347 flat angles C4'-P-C4' energy: -36.317 flat angles P-C4'-P energy: -29.275 tors. eta vs tors. theta energy: -34.493 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: 7, replica: 4 ===================================== Write number: 149 Temperature: 1.200000 Total energy: -465.238255 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -465.238255 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -465.238255 (E_RNA) where: Base-Base interactions energy: -307.165 where: short stacking energy: -126.109 Base-Backbone interact. energy: -0.620 local terms energy: -157.453268 where: bonds (distance) C4'-P energy: -32.602 bonds (distance) P-C4' energy: -29.220 flat angles C4'-P-C4' energy: -37.954 flat angles P-C4'-P energy: -24.281 tors. eta vs tors. theta energy: -33.395 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 149 Temperature: 1.250000 Total energy: -384.730798 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -384.730798 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -384.730798 (E_RNA) where: Base-Base interactions energy: -238.635 where: short stacking energy: -109.077 Base-Backbone interact. energy: 0.191 local terms energy: -146.286843 where: bonds (distance) C4'-P energy: -35.807 bonds (distance) P-C4' energy: -37.828 flat angles C4'-P-C4' energy: -36.373 flat angles P-C4'-P energy: -23.811 tors. eta vs tors. theta energy: -12.468 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 149 Temperature: 1.300000 Total energy: -280.810366 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -280.810366 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -280.810366 (E_RNA) where: Base-Base interactions energy: -158.574 where: short stacking energy: -80.611 Base-Backbone interact. energy: -0.167 local terms energy: -122.069277 where: bonds (distance) C4'-P energy: -27.924 bonds (distance) P-C4' energy: -30.957 flat angles C4'-P-C4' energy: -35.124 flat angles P-C4'-P energy: -19.218 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: 10, replica: 10 ===================================== Write number: 149 Temperature: 1.350000 Total energy: -188.794837 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -188.794837 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -188.794837 (E_RNA) where: Base-Base interactions energy: -102.573 where: short stacking energy: -74.913 Base-Backbone interact. energy: -0.168 local terms energy: -86.054067 where: bonds (distance) C4'-P energy: -21.754 bonds (distance) P-C4' energy: -35.252 flat angles C4'-P-C4' energy: -24.101 flat angles P-C4'-P energy: -9.289 tors. eta vs tors. theta energy: 4.343 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: 1, replica: 7 ===================================== Write number: 150 Temperature: 0.900000 Total energy: -694.876990 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -694.876990 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -694.876990 (E_RNA) where: Base-Base interactions energy: -471.758 where: short stacking energy: -220.993 Base-Backbone interact. energy: -0.164 local terms energy: -222.955237 where: bonds (distance) C4'-P energy: -41.842 bonds (distance) P-C4' energy: -46.193 flat angles C4'-P-C4' energy: -41.174 flat angles P-C4'-P energy: -29.448 tors. eta vs tors. theta energy: -64.299 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: 3 ===================================== Write number: 150 Temperature: 0.950000 Total energy: -661.694468 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -661.694468 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -661.694468 (E_RNA) where: Base-Base interactions energy: -448.304 where: short stacking energy: -183.213 Base-Backbone interact. energy: -0.621 local terms energy: -212.769083 where: bonds (distance) C4'-P energy: -35.029 bonds (distance) P-C4' energy: -44.114 flat angles C4'-P-C4' energy: -39.265 flat angles P-C4'-P energy: -30.368 tors. eta vs tors. theta energy: -63.994 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 150 Temperature: 1.000000 Total energy: -655.388046 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -655.388046 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -655.388046 (E_RNA) where: Base-Base interactions energy: -450.075 where: short stacking energy: -186.837 Base-Backbone interact. energy: -1.282 local terms energy: -204.030983 where: bonds (distance) C4'-P energy: -35.501 bonds (distance) P-C4' energy: -41.482 flat angles C4'-P-C4' energy: -43.568 flat angles P-C4'-P energy: -32.779 tors. eta vs tors. theta energy: -50.701 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 150 Temperature: 1.050000 Total energy: -590.050603 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.050603 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.050603 (E_RNA) where: Base-Base interactions energy: -389.583 where: short stacking energy: -175.185 Base-Backbone interact. energy: -3.504 local terms energy: -196.963154 where: bonds (distance) C4'-P energy: -38.924 bonds (distance) P-C4' energy: -38.802 flat angles C4'-P-C4' energy: -41.986 flat angles P-C4'-P energy: -31.282 tors. eta vs tors. theta energy: -45.969 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: 8 ===================================== Write number: 150 Temperature: 1.100000 Total energy: -525.687072 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.687072 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.687072 (E_RNA) where: Base-Base interactions energy: -342.064 where: short stacking energy: -155.960 Base-Backbone interact. energy: 0.291 local terms energy: -183.914247 where: bonds (distance) C4'-P energy: -35.362 bonds (distance) P-C4' energy: -42.263 flat angles C4'-P-C4' energy: -32.991 flat angles P-C4'-P energy: -29.908 tors. eta vs tors. theta energy: -43.390 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 150 Temperature: 1.150000 Total energy: -499.412130 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -499.412130 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.412130 (E_RNA) where: Base-Base interactions energy: -330.626 where: short stacking energy: -151.802 Base-Backbone interact. energy: -0.176 local terms energy: -168.610485 where: bonds (distance) C4'-P energy: -31.757 bonds (distance) P-C4' energy: -30.733 flat angles C4'-P-C4' energy: -43.193 flat angles P-C4'-P energy: -17.843 tors. eta vs tors. theta energy: -45.084 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 150 Temperature: 1.200000 Total energy: -395.440461 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -395.440461 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -395.440461 (E_RNA) where: Base-Base interactions energy: -246.149 where: short stacking energy: -114.496 Base-Backbone interact. energy: 3.257 local terms energy: -152.548017 where: bonds (distance) C4'-P energy: -34.591 bonds (distance) P-C4' energy: -29.565 flat angles C4'-P-C4' energy: -38.799 flat angles P-C4'-P energy: -28.037 tors. eta vs tors. theta energy: -21.556 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: 8, replica: 4 ===================================== Write number: 150 Temperature: 1.250000 Total energy: -423.653707 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -423.653707 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -423.653707 (E_RNA) where: Base-Base interactions energy: -262.607 where: short stacking energy: -124.278 Base-Backbone interact. energy: -0.681 local terms energy: -160.365130 where: bonds (distance) C4'-P energy: -33.637 bonds (distance) P-C4' energy: -37.653 flat angles C4'-P-C4' energy: -37.309 flat angles P-C4'-P energy: -20.193 tors. eta vs tors. theta energy: -31.573 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: 9 ===================================== Write number: 150 Temperature: 1.300000 Total energy: -270.889694 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -270.889694 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -270.889694 (E_RNA) where: Base-Base interactions energy: -158.739 where: short stacking energy: -82.168 Base-Backbone interact. energy: 0.801 local terms energy: -112.951672 where: bonds (distance) C4'-P energy: -37.058 bonds (distance) P-C4' energy: -40.446 flat angles C4'-P-C4' energy: -21.542 flat angles P-C4'-P energy: -12.907 tors. eta vs tors. theta energy: -0.999 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: 10, replica: 10 ===================================== Write number: 150 Temperature: 1.350000 Total energy: -180.177118 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -180.177118 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -180.177118 (E_RNA) where: Base-Base interactions energy: -55.140 where: short stacking energy: -38.928 Base-Backbone interact. energy: -0.764 local terms energy: -124.274099 where: bonds (distance) C4'-P energy: -35.176 bonds (distance) P-C4' energy: -32.422 flat angles C4'-P-C4' energy: -28.821 flat angles P-C4'-P energy: -30.010 tors. eta vs tors. theta energy: 2.155 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 151 Temperature: 0.900000 Total energy: -682.335124 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -682.335124 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -682.335124 (E_RNA) where: Base-Base interactions energy: -458.161 where: short stacking energy: -216.772 Base-Backbone interact. energy: -0.205 local terms energy: -223.969326 where: bonds (distance) C4'-P energy: -41.726 bonds (distance) P-C4' energy: -35.851 flat angles C4'-P-C4' energy: -45.417 flat angles P-C4'-P energy: -34.393 tors. eta vs tors. theta energy: -66.582 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: 3 ===================================== Write number: 151 Temperature: 0.950000 Total energy: -662.850772 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -662.850772 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -662.850772 (E_RNA) where: Base-Base interactions energy: -463.163 where: short stacking energy: -185.283 Base-Backbone interact. energy: -1.662 local terms energy: -198.025794 where: bonds (distance) C4'-P energy: -46.901 bonds (distance) P-C4' energy: -25.756 flat angles C4'-P-C4' energy: -42.281 flat angles P-C4'-P energy: -27.152 tors. eta vs tors. theta energy: -55.935 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 151 Temperature: 1.000000 Total energy: -633.724630 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -633.724630 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -633.724630 (E_RNA) where: Base-Base interactions energy: -440.674 where: short stacking energy: -179.604 Base-Backbone interact. energy: -1.546 local terms energy: -191.505056 where: bonds (distance) C4'-P energy: -36.422 bonds (distance) P-C4' energy: -37.523 flat angles C4'-P-C4' energy: -39.622 flat angles P-C4'-P energy: -33.638 tors. eta vs tors. theta energy: -44.301 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 151 Temperature: 1.050000 Total energy: -589.157126 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.157126 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.157126 (E_RNA) where: Base-Base interactions energy: -392.126 where: short stacking energy: -181.831 Base-Backbone interact. energy: 0.608 local terms energy: -197.638933 where: bonds (distance) C4'-P energy: -37.263 bonds (distance) P-C4' energy: -45.496 flat angles C4'-P-C4' energy: -38.287 flat angles P-C4'-P energy: -27.996 tors. eta vs tors. theta energy: -48.597 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 151 Temperature: 1.100000 Total energy: -511.945950 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.945950 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.945950 (E_RNA) where: Base-Base interactions energy: -339.727 where: short stacking energy: -157.462 Base-Backbone interact. energy: 1.466 local terms energy: -173.684565 where: bonds (distance) C4'-P energy: -34.574 bonds (distance) P-C4' energy: -36.612 flat angles C4'-P-C4' energy: -37.320 flat angles P-C4'-P energy: -24.384 tors. eta vs tors. theta energy: -40.795 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: 2 ===================================== Write number: 151 Temperature: 1.150000 Total energy: -542.274638 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.274638 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.274638 (E_RNA) where: Base-Base interactions energy: -353.351 where: short stacking energy: -162.399 Base-Backbone interact. energy: -0.639 local terms energy: -188.284720 where: bonds (distance) C4'-P energy: -36.750 bonds (distance) P-C4' energy: -43.257 flat angles C4'-P-C4' energy: -44.494 flat angles P-C4'-P energy: -15.398 tors. eta vs tors. theta energy: -48.386 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: 5 ===================================== Write number: 151 Temperature: 1.200000 Total energy: -402.736314 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -402.736314 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -402.736314 (E_RNA) where: Base-Base interactions energy: -241.145 where: short stacking energy: -115.088 Base-Backbone interact. energy: -2.230 local terms energy: -159.361687 where: bonds (distance) C4'-P energy: -34.897 bonds (distance) P-C4' energy: -41.359 flat angles C4'-P-C4' energy: -40.324 flat angles P-C4'-P energy: -24.419 tors. eta vs tors. theta energy: -18.363 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: 4 ===================================== Write number: 151 Temperature: 1.250000 Total energy: -418.861202 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -418.861202 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -418.861202 (E_RNA) where: Base-Base interactions energy: -274.234 where: short stacking energy: -120.372 Base-Backbone interact. energy: -1.387 local terms energy: -143.240246 where: bonds (distance) C4'-P energy: -39.001 bonds (distance) P-C4' energy: -32.697 flat angles C4'-P-C4' energy: -31.539 flat angles P-C4'-P energy: -19.915 tors. eta vs tors. theta energy: -20.089 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: 9 ===================================== Write number: 151 Temperature: 1.300000 Total energy: -279.970238 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -279.970238 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -279.970238 (E_RNA) where: Base-Base interactions energy: -153.698 where: short stacking energy: -93.814 Base-Backbone interact. energy: 1.569 local terms energy: -127.841302 where: bonds (distance) C4'-P energy: -38.497 bonds (distance) P-C4' energy: -40.388 flat angles C4'-P-C4' energy: -25.917 flat angles P-C4'-P energy: -17.069 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: 10 ===================================== Write number: 151 Temperature: 1.350000 Total energy: -184.354350 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -184.354350 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -184.354350 (E_RNA) where: Base-Base interactions energy: -58.975 where: short stacking energy: -47.181 Base-Backbone interact. energy: 3.758 local terms energy: -129.137812 where: bonds (distance) C4'-P energy: -43.477 bonds (distance) P-C4' energy: -36.475 flat angles C4'-P-C4' energy: -34.118 flat angles P-C4'-P energy: -19.691 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: 1, replica: 7 ===================================== Write number: 152 Temperature: 0.900000 Total energy: -682.809641 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -682.809641 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -682.809641 (E_RNA) where: Base-Base interactions energy: -455.027 where: short stacking energy: -202.885 Base-Backbone interact. energy: -1.624 local terms energy: -226.158709 where: bonds (distance) C4'-P energy: -44.226 bonds (distance) P-C4' energy: -44.295 flat angles C4'-P-C4' energy: -42.762 flat angles P-C4'-P energy: -31.377 tors. eta vs tors. theta energy: -63.498 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: 2, replica: 3 ===================================== Write number: 152 Temperature: 0.950000 Total energy: -657.702945 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -657.702945 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -657.702945 (E_RNA) where: Base-Base interactions energy: -437.044 where: short stacking energy: -162.466 Base-Backbone interact. energy: -4.331 local terms energy: -216.327844 where: bonds (distance) C4'-P energy: -42.557 bonds (distance) P-C4' energy: -43.783 flat angles C4'-P-C4' energy: -41.119 flat angles P-C4'-P energy: -34.409 tors. eta vs tors. theta energy: -54.459 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: 3, replica: 1 ===================================== Write number: 152 Temperature: 1.000000 Total energy: -642.329922 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -642.329922 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -642.329922 (E_RNA) where: Base-Base interactions energy: -441.915 where: short stacking energy: -179.585 Base-Backbone interact. energy: -1.602 local terms energy: -198.812785 where: bonds (distance) C4'-P energy: -39.628 bonds (distance) P-C4' energy: -44.001 flat angles C4'-P-C4' energy: -44.646 flat angles P-C4'-P energy: -25.641 tors. eta vs tors. theta energy: -44.896 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: 4, replica: 6 ===================================== Write number: 152 Temperature: 1.050000 Total energy: -582.699321 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.699321 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.699321 (E_RNA) where: Base-Base interactions energy: -396.179 where: short stacking energy: -165.914 Base-Backbone interact. energy: -1.051 local terms energy: -185.469232 where: bonds (distance) C4'-P energy: -40.164 bonds (distance) P-C4' energy: -36.469 flat angles C4'-P-C4' energy: -43.654 flat angles P-C4'-P energy: -21.194 tors. eta vs tors. theta energy: -43.988 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: 152 Temperature: 1.100000 Total energy: -541.220094 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.220094 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.220094 (E_RNA) where: Base-Base interactions energy: -359.707 where: short stacking energy: -166.122 Base-Backbone interact. energy: 0.179 local terms energy: -181.691621 where: bonds (distance) C4'-P energy: -38.323 bonds (distance) P-C4' energy: -40.583 flat angles C4'-P-C4' energy: -41.523 flat angles P-C4'-P energy: -20.208 tors. eta vs tors. theta energy: -41.054 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: 8 ===================================== Write number: 152 Temperature: 1.150000 Total energy: -516.876856 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.876856 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.876856 (E_RNA) where: Base-Base interactions energy: -348.066 where: short stacking energy: -160.266 Base-Backbone interact. energy: -0.093 local terms energy: -168.718227 where: bonds (distance) C4'-P energy: -29.441 bonds (distance) P-C4' energy: -35.403 flat angles C4'-P-C4' energy: -38.945 flat angles P-C4'-P energy: -18.808 tors. eta vs tors. theta energy: -46.122 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: 4 ===================================== Write number: 152 Temperature: 1.200000 Total energy: -452.096095 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -452.096095 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -452.096095 (E_RNA) where: Base-Base interactions energy: -287.486 where: short stacking energy: -136.188 Base-Backbone interact. energy: -0.549 local terms energy: -164.061481 where: bonds (distance) C4'-P energy: -31.997 bonds (distance) P-C4' energy: -45.876 flat angles C4'-P-C4' energy: -28.283 flat angles P-C4'-P energy: -21.236 tors. eta vs tors. theta energy: -36.669 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: 152 Temperature: 1.250000 Total energy: -371.913166 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -371.913166 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -371.913166 (E_RNA) where: Base-Base interactions energy: -229.911 where: short stacking energy: -102.242 Base-Backbone interact. energy: 1.268 local terms energy: -143.269562 where: bonds (distance) C4'-P energy: -42.068 bonds (distance) P-C4' energy: -30.423 flat angles C4'-P-C4' energy: -34.261 flat angles P-C4'-P energy: -23.387 tors. eta vs tors. theta energy: -13.131 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: 9 ===================================== Write number: 152 Temperature: 1.300000 Total energy: -292.625729 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -292.625729 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -292.625729 (E_RNA) where: Base-Base interactions energy: -172.767 where: short stacking energy: -77.186 Base-Backbone interact. energy: -0.490 local terms energy: -119.369255 where: bonds (distance) C4'-P energy: -38.796 bonds (distance) P-C4' energy: -28.404 flat angles C4'-P-C4' energy: -25.061 flat angles P-C4'-P energy: -18.230 tors. eta vs tors. theta energy: -8.878 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: 10 ===================================== Write number: 152 Temperature: 1.350000 Total energy: -211.819686 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -211.819686 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -211.819686 (E_RNA) where: Base-Base interactions energy: -103.593 where: short stacking energy: -57.131 Base-Backbone interact. energy: 1.142 local terms energy: -109.368036 where: bonds (distance) C4'-P energy: -26.526 bonds (distance) P-C4' energy: -35.318 flat angles C4'-P-C4' energy: -32.014 flat angles P-C4'-P energy: -22.176 tors. eta vs tors. theta energy: 6.665 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 153 Temperature: 0.900000 Total energy: -694.712891 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -694.712891 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -694.712891 (E_RNA) where: Base-Base interactions energy: -472.565 where: short stacking energy: -200.917 Base-Backbone interact. energy: -0.407 local terms energy: -221.740297 where: bonds (distance) C4'-P energy: -44.129 bonds (distance) P-C4' energy: -43.193 flat angles C4'-P-C4' energy: -49.013 flat angles P-C4'-P energy: -24.531 tors. eta vs tors. theta energy: -60.874 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 153 Temperature: 0.950000 Total energy: -654.311942 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -654.311942 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -654.311942 (E_RNA) where: Base-Base interactions energy: -459.686 where: short stacking energy: -187.262 Base-Backbone interact. energy: -1.025 local terms energy: -193.600656 where: bonds (distance) C4'-P energy: -37.491 bonds (distance) P-C4' energy: -39.300 flat angles C4'-P-C4' energy: -39.597 flat angles P-C4'-P energy: -24.463 tors. eta vs tors. theta energy: -52.749 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 153 Temperature: 1.000000 Total energy: -650.042007 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -650.042007 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -650.042007 (E_RNA) where: Base-Base interactions energy: -443.326 where: short stacking energy: -181.257 Base-Backbone interact. energy: -2.550 local terms energy: -204.166288 where: bonds (distance) C4'-P energy: -41.202 bonds (distance) P-C4' energy: -43.694 flat angles C4'-P-C4' energy: -43.151 flat angles P-C4'-P energy: -24.774 tors. eta vs tors. theta energy: -51.346 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 153 Temperature: 1.050000 Total energy: -584.810566 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.810566 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.810566 (E_RNA) where: Base-Base interactions energy: -398.383 where: short stacking energy: -179.929 Base-Backbone interact. energy: 2.261 local terms energy: -188.688410 where: bonds (distance) C4'-P energy: -34.909 bonds (distance) P-C4' energy: -32.787 flat angles C4'-P-C4' energy: -44.638 flat angles P-C4'-P energy: -28.062 tors. eta vs tors. theta energy: -48.292 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: 2 ===================================== Write number: 153 Temperature: 1.100000 Total energy: -561.560453 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.560453 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.560453 (E_RNA) where: Base-Base interactions energy: -366.981 where: short stacking energy: -173.845 Base-Backbone interact. energy: -0.482 local terms energy: -194.097529 where: bonds (distance) C4'-P energy: -41.659 bonds (distance) P-C4' energy: -32.756 flat angles C4'-P-C4' energy: -42.234 flat angles P-C4'-P energy: -25.300 tors. eta vs tors. theta energy: -52.148 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: 8 ===================================== Write number: 153 Temperature: 1.150000 Total energy: -550.514792 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.514792 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.514792 (E_RNA) where: Base-Base interactions energy: -369.194 where: short stacking energy: -176.460 Base-Backbone interact. energy: -0.412 local terms energy: -180.909250 where: bonds (distance) C4'-P energy: -35.927 bonds (distance) P-C4' energy: -31.106 flat angles C4'-P-C4' energy: -37.523 flat angles P-C4'-P energy: -24.672 tors. eta vs tors. theta energy: -51.681 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: 7, replica: 4 ===================================== Write number: 153 Temperature: 1.200000 Total energy: -451.007562 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -451.007562 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -451.007562 (E_RNA) where: Base-Base interactions energy: -278.240 where: short stacking energy: -124.872 Base-Backbone interact. energy: -0.536 local terms energy: -172.231149 where: bonds (distance) C4'-P energy: -39.157 bonds (distance) P-C4' energy: -38.961 flat angles C4'-P-C4' energy: -34.956 flat angles P-C4'-P energy: -30.622 tors. eta vs tors. theta energy: -28.535 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 153 Temperature: 1.250000 Total energy: -363.461994 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -363.461994 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -363.461994 (E_RNA) where: Base-Base interactions energy: -217.084 where: short stacking energy: -106.617 Base-Backbone interact. energy: -0.988 local terms energy: -145.389471 where: bonds (distance) C4'-P energy: -38.022 bonds (distance) P-C4' energy: -37.039 flat angles C4'-P-C4' energy: -27.729 flat angles P-C4'-P energy: -24.062 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: 9, replica: 9 ===================================== Write number: 153 Temperature: 1.300000 Total energy: -305.403464 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -305.403464 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -305.403464 (E_RNA) where: Base-Base interactions energy: -184.407 where: short stacking energy: -86.225 Base-Backbone interact. energy: -1.082 local terms energy: -119.913930 where: bonds (distance) C4'-P energy: -30.054 bonds (distance) P-C4' energy: -31.656 flat angles C4'-P-C4' energy: -24.489 flat angles P-C4'-P energy: -22.535 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: 10 ===================================== Write number: 153 Temperature: 1.350000 Total energy: -190.493310 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -190.493310 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -190.493310 (E_RNA) where: Base-Base interactions energy: -85.446 where: short stacking energy: -57.648 Base-Backbone interact. energy: 3.561 local terms energy: -108.608070 where: bonds (distance) C4'-P energy: -32.281 bonds (distance) P-C4' energy: -38.604 flat angles C4'-P-C4' energy: -28.558 flat angles P-C4'-P energy: -17.603 tors. eta vs tors. theta energy: 8.437 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 154 Temperature: 0.900000 Total energy: -700.497175 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -700.497175 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -700.497175 (E_RNA) where: Base-Base interactions energy: -476.013 where: short stacking energy: -203.371 Base-Backbone interact. energy: -0.817 local terms energy: -223.667853 where: bonds (distance) C4'-P energy: -36.606 bonds (distance) P-C4' energy: -40.611 flat angles C4'-P-C4' energy: -47.155 flat angles P-C4'-P energy: -36.278 tors. eta vs tors. theta energy: -63.017 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: 3 ===================================== Write number: 154 Temperature: 0.950000 Total energy: -652.819141 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -652.819141 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -652.819141 (E_RNA) where: Base-Base interactions energy: -442.457 where: short stacking energy: -191.998 Base-Backbone interact. energy: -2.579 local terms energy: -207.783345 where: bonds (distance) C4'-P energy: -39.892 bonds (distance) P-C4' energy: -37.554 flat angles C4'-P-C4' energy: -45.542 flat angles P-C4'-P energy: -26.560 tors. eta vs tors. theta energy: -58.236 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: 1 ===================================== Write number: 154 Temperature: 1.000000 Total energy: -651.495936 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -651.495936 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -651.495936 (E_RNA) where: Base-Base interactions energy: -446.616 where: short stacking energy: -177.432 Base-Backbone interact. energy: -0.710 local terms energy: -204.170167 where: bonds (distance) C4'-P energy: -38.201 bonds (distance) P-C4' energy: -44.091 flat angles C4'-P-C4' energy: -42.412 flat angles P-C4'-P energy: -27.638 tors. eta vs tors. theta energy: -51.828 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: 6 ===================================== Write number: 154 Temperature: 1.050000 Total energy: -569.364365 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.364365 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.364365 (E_RNA) where: Base-Base interactions energy: -376.594 where: short stacking energy: -171.559 Base-Backbone interact. energy: -0.520 local terms energy: -192.250405 where: bonds (distance) C4'-P energy: -25.844 bonds (distance) P-C4' energy: -39.676 flat angles C4'-P-C4' energy: -48.706 flat angles P-C4'-P energy: -28.708 tors. eta vs tors. theta energy: -49.317 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: 5, replica: 8 ===================================== Write number: 154 Temperature: 1.100000 Total energy: -570.016845 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.016845 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.016845 (E_RNA) where: Base-Base interactions energy: -368.928 where: short stacking energy: -167.002 Base-Backbone interact. energy: -0.710 local terms energy: -200.378353 where: bonds (distance) C4'-P energy: -33.373 bonds (distance) P-C4' energy: -42.952 flat angles C4'-P-C4' energy: -42.554 flat angles P-C4'-P energy: -28.625 tors. eta vs tors. theta energy: -52.875 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 154 Temperature: 1.150000 Total energy: -561.419657 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.419657 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.419657 (E_RNA) where: Base-Base interactions energy: -375.306 where: short stacking energy: -167.038 Base-Backbone interact. energy: 1.234 local terms energy: -187.347678 where: bonds (distance) C4'-P energy: -37.552 bonds (distance) P-C4' energy: -41.611 flat angles C4'-P-C4' energy: -32.394 flat angles P-C4'-P energy: -25.380 tors. eta vs tors. theta energy: -50.411 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: 4 ===================================== Write number: 154 Temperature: 1.200000 Total energy: -440.495017 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -440.495017 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -440.495017 (E_RNA) where: Base-Base interactions energy: -278.092 where: short stacking energy: -120.021 Base-Backbone interact. energy: -0.587 local terms energy: -161.815540 where: bonds (distance) C4'-P energy: -31.858 bonds (distance) P-C4' energy: -35.924 flat angles C4'-P-C4' energy: -40.689 flat angles P-C4'-P energy: -21.753 tors. eta vs tors. theta energy: -31.592 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 154 Temperature: 1.250000 Total energy: -381.985210 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -381.985210 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -381.985210 (E_RNA) where: Base-Base interactions energy: -225.968 where: short stacking energy: -109.902 Base-Backbone interact. energy: -0.277 local terms energy: -155.741107 where: bonds (distance) C4'-P energy: -41.222 bonds (distance) P-C4' energy: -43.438 flat angles C4'-P-C4' energy: -29.603 flat angles P-C4'-P energy: -20.371 tors. eta vs tors. theta energy: -21.108 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 154 Temperature: 1.300000 Total energy: -279.996900 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -279.996900 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -279.996900 (E_RNA) where: Base-Base interactions energy: -158.835 where: short stacking energy: -83.831 Base-Backbone interact. energy: 1.350 local terms energy: -122.511786 where: bonds (distance) C4'-P energy: -34.568 bonds (distance) P-C4' energy: -34.924 flat angles C4'-P-C4' energy: -28.534 flat angles P-C4'-P energy: -17.462 tors. eta vs tors. theta energy: -7.024 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: 10 ===================================== Write number: 154 Temperature: 1.350000 Total energy: -211.074629 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -211.074629 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -211.074629 (E_RNA) where: Base-Base interactions energy: -99.758 where: short stacking energy: -64.202 Base-Backbone interact. energy: 1.123 local terms energy: -112.439593 where: bonds (distance) C4'-P energy: -31.814 bonds (distance) P-C4' energy: -40.079 flat angles C4'-P-C4' energy: -26.851 flat angles P-C4'-P energy: -16.920 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: 7 ===================================== Write number: 155 Temperature: 0.900000 Total energy: -692.650212 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -692.650212 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -692.650212 (E_RNA) where: Base-Base interactions energy: -466.988 where: short stacking energy: -214.405 Base-Backbone interact. energy: -1.242 local terms energy: -224.420788 where: bonds (distance) C4'-P energy: -32.612 bonds (distance) P-C4' energy: -43.703 flat angles C4'-P-C4' energy: -50.347 flat angles P-C4'-P energy: -31.197 tors. eta vs tors. theta energy: -66.562 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 155 Temperature: 0.950000 Total energy: -642.613505 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -642.613505 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -642.613505 (E_RNA) where: Base-Base interactions energy: -437.731 where: short stacking energy: -177.074 Base-Backbone interact. energy: 1.006 local terms energy: -205.888857 where: bonds (distance) C4'-P energy: -40.979 bonds (distance) P-C4' energy: -42.089 flat angles C4'-P-C4' energy: -38.322 flat angles P-C4'-P energy: -32.485 tors. eta vs tors. theta energy: -52.013 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: 3 ===================================== Write number: 155 Temperature: 1.000000 Total energy: -635.115214 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -635.115214 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -635.115214 (E_RNA) where: Base-Base interactions energy: -439.506 where: short stacking energy: -181.804 Base-Backbone interact. energy: -0.340 local terms energy: -195.269405 where: bonds (distance) C4'-P energy: -33.685 bonds (distance) P-C4' energy: -36.395 flat angles C4'-P-C4' energy: -43.088 flat angles P-C4'-P energy: -27.046 tors. eta vs tors. theta energy: -55.056 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 155 Temperature: 1.050000 Total energy: -593.935966 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.935966 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.935966 (E_RNA) where: Base-Base interactions energy: -408.220 where: short stacking energy: -165.013 Base-Backbone interact. energy: 4.025 local terms energy: -189.741102 where: bonds (distance) C4'-P energy: -32.824 bonds (distance) P-C4' energy: -40.487 flat angles C4'-P-C4' energy: -46.029 flat angles P-C4'-P energy: -26.857 tors. eta vs tors. theta energy: -43.545 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 155 Temperature: 1.100000 Total energy: -561.666891 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.666891 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.666891 (E_RNA) where: Base-Base interactions energy: -367.233 where: short stacking energy: -180.660 Base-Backbone interact. energy: 0.019 local terms energy: -194.452524 where: bonds (distance) C4'-P energy: -41.216 bonds (distance) P-C4' energy: -31.464 flat angles C4'-P-C4' energy: -46.062 flat angles P-C4'-P energy: -22.346 tors. eta vs tors. theta energy: -53.364 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: 2 ===================================== Write number: 155 Temperature: 1.150000 Total energy: -580.836909 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.836909 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.836909 (E_RNA) where: Base-Base interactions energy: -391.251 where: short stacking energy: -163.282 Base-Backbone interact. energy: -0.517 local terms energy: -189.069773 where: bonds (distance) C4'-P energy: -32.791 bonds (distance) P-C4' energy: -44.407 flat angles C4'-P-C4' energy: -35.169 flat angles P-C4'-P energy: -22.457 tors. eta vs tors. theta energy: -54.247 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 155 Temperature: 1.200000 Total energy: -421.129729 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -421.129729 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -421.129729 (E_RNA) where: Base-Base interactions energy: -276.734 where: short stacking energy: -110.455 Base-Backbone interact. energy: -0.785 local terms energy: -143.610065 where: bonds (distance) C4'-P energy: -36.523 bonds (distance) P-C4' energy: -33.647 flat angles C4'-P-C4' energy: -34.580 flat angles P-C4'-P energy: -13.151 tors. eta vs tors. theta energy: -25.708 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 155 Temperature: 1.250000 Total energy: -379.840281 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -379.840281 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -379.840281 (E_RNA) where: Base-Base interactions energy: -243.681 where: short stacking energy: -112.497 Base-Backbone interact. energy: -1.233 local terms energy: -134.926330 where: bonds (distance) C4'-P energy: -29.376 bonds (distance) P-C4' energy: -31.537 flat angles C4'-P-C4' energy: -32.344 flat angles P-C4'-P energy: -24.281 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: 9, replica: 9 ===================================== Write number: 155 Temperature: 1.300000 Total energy: -316.361931 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -316.361931 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -316.361931 (E_RNA) where: Base-Base interactions energy: -195.752 where: short stacking energy: -96.712 Base-Backbone interact. energy: 2.441 local terms energy: -123.050589 where: bonds (distance) C4'-P energy: -28.061 bonds (distance) P-C4' energy: -33.773 flat angles C4'-P-C4' energy: -36.129 flat angles P-C4'-P energy: -20.095 tors. eta vs tors. theta energy: -4.993 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 155 Temperature: 1.350000 Total energy: -203.302368 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -203.302368 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -203.302368 (E_RNA) where: Base-Base interactions energy: -94.731 where: short stacking energy: -61.197 Base-Backbone interact. energy: -1.085 local terms energy: -107.486198 where: bonds (distance) C4'-P energy: -28.923 bonds (distance) P-C4' energy: -31.218 flat angles C4'-P-C4' energy: -31.195 flat angles P-C4'-P energy: -20.564 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: 1, replica: 7 ===================================== Write number: 156 Temperature: 0.900000 Total energy: -703.859712 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -703.859712 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -703.859712 (E_RNA) where: Base-Base interactions energy: -466.344 where: short stacking energy: -210.476 Base-Backbone interact. energy: -0.875 local terms energy: -236.640235 where: bonds (distance) C4'-P energy: -43.343 bonds (distance) P-C4' energy: -47.306 flat angles C4'-P-C4' energy: -45.408 flat angles P-C4'-P energy: -35.318 tors. eta vs tors. theta energy: -65.266 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: 1 ===================================== Write number: 156 Temperature: 0.950000 Total energy: -634.551703 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -634.551703 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -634.551703 (E_RNA) where: Base-Base interactions energy: -438.628 where: short stacking energy: -156.778 Base-Backbone interact. energy: -0.926 local terms energy: -194.997809 where: bonds (distance) C4'-P energy: -40.793 bonds (distance) P-C4' energy: -39.179 flat angles C4'-P-C4' energy: -41.524 flat angles P-C4'-P energy: -29.284 tors. eta vs tors. theta energy: -44.218 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 156 Temperature: 1.000000 Total energy: -592.586547 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.586547 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.586547 (E_RNA) where: Base-Base interactions energy: -387.850 where: short stacking energy: -164.456 Base-Backbone interact. energy: -1.479 local terms energy: -203.258128 where: bonds (distance) C4'-P energy: -38.916 bonds (distance) P-C4' energy: -45.836 flat angles C4'-P-C4' energy: -44.806 flat angles P-C4'-P energy: -25.534 tors. eta vs tors. theta energy: -48.166 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: 4, replica: 3 ===================================== Write number: 156 Temperature: 1.050000 Total energy: -631.251410 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -631.251410 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -631.251410 (E_RNA) where: Base-Base interactions energy: -419.902 where: short stacking energy: -180.859 Base-Backbone interact. energy: -0.814 local terms energy: -210.536056 where: bonds (distance) C4'-P energy: -36.347 bonds (distance) P-C4' energy: -43.775 flat angles C4'-P-C4' energy: -42.266 flat angles P-C4'-P energy: -32.346 tors. eta vs tors. theta energy: -55.802 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 156 Temperature: 1.100000 Total energy: -601.949876 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.949876 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.949876 (E_RNA) where: Base-Base interactions energy: -406.423 where: short stacking energy: -189.289 Base-Backbone interact. energy: 0.490 local terms energy: -196.016584 where: bonds (distance) C4'-P energy: -38.051 bonds (distance) P-C4' energy: -31.571 flat angles C4'-P-C4' energy: -43.032 flat angles P-C4'-P energy: -25.766 tors. eta vs tors. theta energy: -57.597 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: 6, replica: 8 ===================================== Write number: 156 Temperature: 1.150000 Total energy: -557.101309 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.101309 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.101309 (E_RNA) where: Base-Base interactions energy: -358.230 where: short stacking energy: -178.580 Base-Backbone interact. energy: -0.135 local terms energy: -198.736590 where: bonds (distance) C4'-P energy: -37.617 bonds (distance) P-C4' energy: -32.953 flat angles C4'-P-C4' energy: -43.869 flat angles P-C4'-P energy: -29.459 tors. eta vs tors. theta energy: -54.839 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 156 Temperature: 1.200000 Total energy: -445.040972 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -445.040972 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -445.040972 (E_RNA) where: Base-Base interactions energy: -279.947 where: short stacking energy: -134.788 Base-Backbone interact. energy: -0.818 local terms energy: -164.275789 where: bonds (distance) C4'-P energy: -33.331 bonds (distance) P-C4' energy: -44.037 flat angles C4'-P-C4' energy: -35.015 flat angles P-C4'-P energy: -19.801 tors. eta vs tors. theta energy: -32.092 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: 5 ===================================== Write number: 156 Temperature: 1.250000 Total energy: -390.717747 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -390.717747 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -390.717747 (E_RNA) where: Base-Base interactions energy: -242.566 where: short stacking energy: -121.546 Base-Backbone interact. energy: -0.187 local terms energy: -147.964722 where: bonds (distance) C4'-P energy: -33.371 bonds (distance) P-C4' energy: -37.561 flat angles C4'-P-C4' energy: -31.418 flat angles P-C4'-P energy: -20.106 tors. eta vs tors. theta energy: -25.509 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 156 Temperature: 1.300000 Total energy: -325.153214 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -325.153214 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -325.153214 (E_RNA) where: Base-Base interactions energy: -195.830 where: short stacking energy: -114.100 Base-Backbone interact. energy: -0.347 local terms energy: -128.976259 where: bonds (distance) C4'-P energy: -23.831 bonds (distance) P-C4' energy: -29.381 flat angles C4'-P-C4' energy: -25.063 flat angles P-C4'-P energy: -25.657 tors. eta vs tors. theta energy: -25.044 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 156 Temperature: 1.350000 Total energy: -182.198663 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -182.198663 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -182.198663 (E_RNA) where: Base-Base interactions energy: -81.366 where: short stacking energy: -59.874 Base-Backbone interact. energy: 4.072 local terms energy: -104.904720 where: bonds (distance) C4'-P energy: -34.455 bonds (distance) P-C4' energy: -43.407 flat angles C4'-P-C4' energy: -28.291 flat angles P-C4'-P energy: -6.438 tors. eta vs tors. theta energy: 7.686 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 157 Temperature: 0.900000 Total energy: -693.533310 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -693.533310 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -693.533310 (E_RNA) where: Base-Base interactions energy: -472.507 where: short stacking energy: -210.115 Base-Backbone interact. energy: 0.630 local terms energy: -221.656814 where: bonds (distance) C4'-P energy: -38.352 bonds (distance) P-C4' energy: -45.829 flat angles C4'-P-C4' energy: -46.375 flat angles P-C4'-P energy: -29.656 tors. eta vs tors. theta energy: -61.444 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 157 Temperature: 0.950000 Total energy: -664.131711 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -664.131711 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -664.131711 (E_RNA) where: Base-Base interactions energy: -464.901 where: short stacking energy: -181.905 Base-Backbone interact. energy: 0.546 local terms energy: -199.776877 where: bonds (distance) C4'-P energy: -41.137 bonds (distance) P-C4' energy: -34.738 flat angles C4'-P-C4' energy: -40.066 flat angles P-C4'-P energy: -32.531 tors. eta vs tors. theta energy: -51.304 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: 157 Temperature: 1.000000 Total energy: -596.441908 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.441908 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.441908 (E_RNA) where: Base-Base interactions energy: -407.962 where: short stacking energy: -176.572 Base-Backbone interact. energy: -1.131 local terms energy: -187.348823 where: bonds (distance) C4'-P energy: -38.992 bonds (distance) P-C4' energy: -34.932 flat angles C4'-P-C4' energy: -43.145 flat angles P-C4'-P energy: -26.006 tors. eta vs tors. theta energy: -44.274 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 157 Temperature: 1.050000 Total energy: -622.250059 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -622.250059 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -622.250059 (E_RNA) where: Base-Base interactions energy: -404.472 where: short stacking energy: -195.639 Base-Backbone interact. energy: 0.260 local terms energy: -218.037317 where: bonds (distance) C4'-P energy: -42.067 bonds (distance) P-C4' energy: -43.681 flat angles C4'-P-C4' energy: -36.858 flat angles P-C4'-P energy: -34.293 tors. eta vs tors. theta energy: -61.139 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 157 Temperature: 1.100000 Total energy: -610.950163 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.950163 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.950163 (E_RNA) where: Base-Base interactions energy: -419.721 where: short stacking energy: -188.005 Base-Backbone interact. energy: -0.490 local terms energy: -190.739574 where: bonds (distance) C4'-P energy: -29.362 bonds (distance) P-C4' energy: -37.624 flat angles C4'-P-C4' energy: -39.574 flat angles P-C4'-P energy: -28.775 tors. eta vs tors. theta energy: -55.405 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: 6, replica: 8 ===================================== Write number: 157 Temperature: 1.150000 Total energy: -537.253792 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.253792 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.253792 (E_RNA) where: Base-Base interactions energy: -354.280 where: short stacking energy: -166.436 Base-Backbone interact. energy: 0.047 local terms energy: -183.020351 where: bonds (distance) C4'-P energy: -32.729 bonds (distance) P-C4' energy: -34.795 flat angles C4'-P-C4' energy: -42.789 flat angles P-C4'-P energy: -23.514 tors. eta vs tors. theta energy: -49.194 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 157 Temperature: 1.200000 Total energy: -431.219348 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -431.219348 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -431.219348 (E_RNA) where: Base-Base interactions energy: -274.280 where: short stacking energy: -124.107 Base-Backbone interact. energy: 0.031 local terms energy: -156.970436 where: bonds (distance) C4'-P energy: -36.653 bonds (distance) P-C4' energy: -33.250 flat angles C4'-P-C4' energy: -35.121 flat angles P-C4'-P energy: -28.611 tors. eta vs tors. theta energy: -23.335 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: 5 ===================================== Write number: 157 Temperature: 1.250000 Total energy: -374.682272 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -374.682272 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -374.682272 (E_RNA) where: Base-Base interactions energy: -234.764 where: short stacking energy: -115.205 Base-Backbone interact. energy: -0.903 local terms energy: -139.014667 where: bonds (distance) C4'-P energy: -33.135 bonds (distance) P-C4' energy: -26.159 flat angles C4'-P-C4' energy: -39.813 flat angles P-C4'-P energy: -27.095 tors. eta vs tors. theta energy: -12.813 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 157 Temperature: 1.300000 Total energy: -297.011519 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -297.011519 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -297.011519 (E_RNA) where: Base-Base interactions energy: -166.606 where: short stacking energy: -79.982 Base-Backbone interact. energy: -0.353 local terms energy: -130.053095 where: bonds (distance) C4'-P energy: -35.732 bonds (distance) P-C4' energy: -34.763 flat angles C4'-P-C4' energy: -29.044 flat angles P-C4'-P energy: -20.461 tors. eta vs tors. theta energy: -10.052 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: 10, replica: 10 ===================================== Write number: 157 Temperature: 1.350000 Total energy: -205.172206 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -205.172206 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -205.172206 (E_RNA) where: Base-Base interactions energy: -68.559 where: short stacking energy: -50.971 Base-Backbone interact. energy: 0.181 local terms energy: -136.794433 where: bonds (distance) C4'-P energy: -41.927 bonds (distance) P-C4' energy: -43.777 flat angles C4'-P-C4' energy: -31.473 flat angles P-C4'-P energy: -18.344 tors. eta vs tors. theta energy: -1.274 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: 7 ===================================== Write number: 158 Temperature: 0.900000 Total energy: -685.143556 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -685.143556 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -685.143556 (E_RNA) where: Base-Base interactions energy: -461.624 where: short stacking energy: -207.230 Base-Backbone interact. energy: -0.108 local terms energy: -223.411004 where: bonds (distance) C4'-P energy: -42.485 bonds (distance) P-C4' energy: -46.335 flat angles C4'-P-C4' energy: -44.331 flat angles P-C4'-P energy: -32.098 tors. eta vs tors. theta energy: -58.162 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 158 Temperature: 0.950000 Total energy: -651.662894 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -651.662894 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -651.662894 (E_RNA) where: Base-Base interactions energy: -461.779 where: short stacking energy: -166.559 Base-Backbone interact. energy: -0.222 local terms energy: -189.662037 where: bonds (distance) C4'-P energy: -44.940 bonds (distance) P-C4' energy: -37.407 flat angles C4'-P-C4' energy: -35.022 flat angles P-C4'-P energy: -27.674 tors. eta vs tors. theta energy: -44.619 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 158 Temperature: 1.000000 Total energy: -623.563931 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -623.563931 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -623.563931 (E_RNA) where: Base-Base interactions energy: -411.871 where: short stacking energy: -189.003 Base-Backbone interact. energy: -0.214 local terms energy: -211.478717 where: bonds (distance) C4'-P energy: -36.815 bonds (distance) P-C4' energy: -37.073 flat angles C4'-P-C4' energy: -47.811 flat angles P-C4'-P energy: -27.273 tors. eta vs tors. theta energy: -62.507 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: 6 ===================================== Write number: 158 Temperature: 1.050000 Total energy: -587.968691 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.968691 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.968691 (E_RNA) where: Base-Base interactions energy: -387.370 where: short stacking energy: -170.685 Base-Backbone interact. energy: -1.001 local terms energy: -199.597970 where: bonds (distance) C4'-P energy: -34.382 bonds (distance) P-C4' energy: -42.483 flat angles C4'-P-C4' energy: -43.798 flat angles P-C4'-P energy: -30.649 tors. eta vs tors. theta energy: -48.286 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 158 Temperature: 1.100000 Total energy: -554.931047 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.931047 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.931047 (E_RNA) where: Base-Base interactions energy: -377.382 where: short stacking energy: -185.822 Base-Backbone interact. energy: -0.571 local terms energy: -176.977780 where: bonds (distance) C4'-P energy: -31.486 bonds (distance) P-C4' energy: -31.035 flat angles C4'-P-C4' energy: -37.923 flat angles P-C4'-P energy: -27.814 tors. eta vs tors. theta energy: -48.720 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 158 Temperature: 1.150000 Total energy: -626.505093 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -626.505093 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -626.505093 (E_RNA) where: Base-Base interactions energy: -432.625 where: short stacking energy: -186.774 Base-Backbone interact. energy: 0.073 local terms energy: -193.953676 where: bonds (distance) C4'-P energy: -38.400 bonds (distance) P-C4' energy: -35.779 flat angles C4'-P-C4' energy: -46.619 flat angles P-C4'-P energy: -18.218 tors. eta vs tors. theta energy: -54.938 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: 5 ===================================== Write number: 158 Temperature: 1.200000 Total energy: -393.934464 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -393.934464 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -393.934464 (E_RNA) where: Base-Base interactions energy: -238.769 where: short stacking energy: -109.055 Base-Backbone interact. energy: -0.947 local terms energy: -154.217932 where: bonds (distance) C4'-P energy: -36.889 bonds (distance) P-C4' energy: -33.341 flat angles C4'-P-C4' energy: -34.415 flat angles P-C4'-P energy: -23.889 tors. eta vs tors. theta energy: -25.683 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 158 Temperature: 1.250000 Total energy: -437.712959 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -437.712959 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -437.712959 (E_RNA) where: Base-Base interactions energy: -286.973 where: short stacking energy: -144.796 Base-Backbone interact. energy: 2.306 local terms energy: -153.045155 where: bonds (distance) C4'-P energy: -37.556 bonds (distance) P-C4' energy: -29.779 flat angles C4'-P-C4' energy: -41.363 flat angles P-C4'-P energy: -20.541 tors. eta vs tors. theta energy: -23.806 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: 9, replica: 9 ===================================== Write number: 158 Temperature: 1.300000 Total energy: -302.861324 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -302.861324 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -302.861324 (E_RNA) where: Base-Base interactions energy: -180.085 where: short stacking energy: -87.468 Base-Backbone interact. energy: -0.482 local terms energy: -122.294380 where: bonds (distance) C4'-P energy: -28.195 bonds (distance) P-C4' energy: -38.109 flat angles C4'-P-C4' energy: -34.010 flat angles P-C4'-P energy: -21.194 tors. eta vs tors. theta energy: -0.787 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: 10 ===================================== Write number: 158 Temperature: 1.350000 Total energy: -185.120750 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -185.120750 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -185.120750 (E_RNA) where: Base-Base interactions energy: -52.831 where: short stacking energy: -33.813 Base-Backbone interact. energy: -0.852 local terms energy: -131.437689 where: bonds (distance) C4'-P energy: -42.279 bonds (distance) P-C4' energy: -31.111 flat angles C4'-P-C4' energy: -42.256 flat angles P-C4'-P energy: -18.098 tors. eta vs tors. theta energy: 2.307 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 159 Temperature: 0.900000 Total energy: -698.644705 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -698.644705 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -698.644705 (E_RNA) where: Base-Base interactions energy: -483.669 where: short stacking energy: -211.211 Base-Backbone interact. energy: -0.410 local terms energy: -214.565779 where: bonds (distance) C4'-P energy: -29.660 bonds (distance) P-C4' energy: -42.940 flat angles C4'-P-C4' energy: -45.594 flat angles P-C4'-P energy: -31.812 tors. eta vs tors. theta energy: -64.560 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 159 Temperature: 0.950000 Total energy: -649.905349 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -649.905349 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -649.905349 (E_RNA) where: Base-Base interactions energy: -441.738 where: short stacking energy: -166.008 Base-Backbone interact. energy: -1.294 local terms energy: -206.873353 where: bonds (distance) C4'-P energy: -44.981 bonds (distance) P-C4' energy: -45.753 flat angles C4'-P-C4' energy: -37.519 flat angles P-C4'-P energy: -31.146 tors. eta vs tors. theta energy: -47.474 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: 3, replica: 2 ===================================== Write number: 159 Temperature: 1.000000 Total energy: -629.630534 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -629.630534 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -629.630534 (E_RNA) where: Base-Base interactions energy: -405.959 where: short stacking energy: -186.648 Base-Backbone interact. energy: -0.355 local terms energy: -223.317298 where: bonds (distance) C4'-P energy: -44.649 bonds (distance) P-C4' energy: -46.014 flat angles C4'-P-C4' energy: -42.060 flat angles P-C4'-P energy: -30.246 tors. eta vs tors. theta energy: -60.348 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 159 Temperature: 1.050000 Total energy: -568.289446 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.289446 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.289446 (E_RNA) where: Base-Base interactions energy: -367.248 where: short stacking energy: -163.904 Base-Backbone interact. energy: -0.555 local terms energy: -200.486202 where: bonds (distance) C4'-P energy: -36.068 bonds (distance) P-C4' energy: -41.308 flat angles C4'-P-C4' energy: -47.028 flat angles P-C4'-P energy: -27.457 tors. eta vs tors. theta energy: -48.626 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: 6 ===================================== Write number: 159 Temperature: 1.100000 Total energy: -541.476667 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.476667 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.476667 (E_RNA) where: Base-Base interactions energy: -357.027 where: short stacking energy: -159.561 Base-Backbone interact. energy: -1.152 local terms energy: -183.297538 where: bonds (distance) C4'-P energy: -40.358 bonds (distance) P-C4' energy: -39.115 flat angles C4'-P-C4' energy: -35.284 flat angles P-C4'-P energy: -27.333 tors. eta vs tors. theta energy: -41.207 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 159 Temperature: 1.150000 Total energy: -597.106654 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.106654 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.106654 (E_RNA) where: Base-Base interactions energy: -401.723 where: short stacking energy: -177.841 Base-Backbone interact. energy: -1.925 local terms energy: -193.458411 where: bonds (distance) C4'-P energy: -41.294 bonds (distance) P-C4' energy: -45.109 flat angles C4'-P-C4' energy: -35.145 flat angles P-C4'-P energy: -19.237 tors. eta vs tors. theta energy: -52.674 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 159 Temperature: 1.200000 Total energy: -392.313639 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -392.313639 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -392.313639 (E_RNA) where: Base-Base interactions energy: -239.150 where: short stacking energy: -112.368 Base-Backbone interact. energy: -0.780 local terms energy: -152.383698 where: bonds (distance) C4'-P energy: -35.984 bonds (distance) P-C4' energy: -38.988 flat angles C4'-P-C4' energy: -37.659 flat angles P-C4'-P energy: -22.244 tors. eta vs tors. theta energy: -17.509 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: 4 ===================================== Write number: 159 Temperature: 1.250000 Total energy: -402.006843 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -402.006843 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -402.006843 (E_RNA) where: Base-Base interactions energy: -264.330 where: short stacking energy: -120.250 Base-Backbone interact. energy: -1.223 local terms energy: -136.453204 where: bonds (distance) C4'-P energy: -29.743 bonds (distance) P-C4' energy: -27.526 flat angles C4'-P-C4' energy: -33.942 flat angles P-C4'-P energy: -23.471 tors. eta vs tors. theta energy: -21.772 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: 9 ===================================== Write number: 159 Temperature: 1.300000 Total energy: -312.408654 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -312.408654 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -312.408654 (E_RNA) where: Base-Base interactions energy: -180.660 where: short stacking energy: -85.410 Base-Backbone interact. energy: 1.700 local terms energy: -133.448284 where: bonds (distance) C4'-P energy: -39.551 bonds (distance) P-C4' energy: -41.116 flat angles C4'-P-C4' energy: -32.232 flat angles P-C4'-P energy: -15.299 tors. eta vs tors. theta energy: -5.250 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 159 Temperature: 1.350000 Total energy: -178.861218 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -178.861218 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -178.861218 (E_RNA) where: Base-Base interactions energy: -57.954 where: short stacking energy: -57.572 Base-Backbone interact. energy: 0.428 local terms energy: -121.335433 where: bonds (distance) C4'-P energy: -33.292 bonds (distance) P-C4' energy: -37.836 flat angles C4'-P-C4' energy: -27.098 flat angles P-C4'-P energy: -26.752 tors. eta vs tors. theta energy: 3.643 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: 1, replica: 7 ===================================== Write number: 160 Temperature: 0.900000 Total energy: -695.345745 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -695.345745 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -695.345745 (E_RNA) where: Base-Base interactions energy: -487.356 where: short stacking energy: -203.152 Base-Backbone interact. energy: -2.492 local terms energy: -205.497022 where: bonds (distance) C4'-P energy: -36.518 bonds (distance) P-C4' energy: -42.132 flat angles C4'-P-C4' energy: -41.686 flat angles P-C4'-P energy: -27.357 tors. eta vs tors. theta energy: -57.805 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 160 Temperature: 0.950000 Total energy: -665.214241 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -665.214241 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -665.214241 (E_RNA) where: Base-Base interactions energy: -466.069 where: short stacking energy: -182.251 Base-Backbone interact. energy: -1.541 local terms energy: -197.604365 where: bonds (distance) C4'-P energy: -38.280 bonds (distance) P-C4' energy: -44.614 flat angles C4'-P-C4' energy: -38.796 flat angles P-C4'-P energy: -26.060 tors. eta vs tors. theta energy: -49.855 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: 3, replica: 2 ===================================== Write number: 160 Temperature: 1.000000 Total energy: -618.986140 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -618.986140 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -618.986140 (E_RNA) where: Base-Base interactions energy: -419.565 where: short stacking energy: -185.019 Base-Backbone interact. energy: -0.033 local terms energy: -199.387623 where: bonds (distance) C4'-P energy: -32.807 bonds (distance) P-C4' energy: -40.277 flat angles C4'-P-C4' energy: -39.883 flat angles P-C4'-P energy: -30.729 tors. eta vs tors. theta energy: -55.692 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 160 Temperature: 1.050000 Total energy: -561.899911 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.899911 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.899911 (E_RNA) where: Base-Base interactions energy: -364.215 where: short stacking energy: -188.098 Base-Backbone interact. energy: -0.054 local terms energy: -197.631236 where: bonds (distance) C4'-P energy: -41.013 bonds (distance) P-C4' energy: -35.015 flat angles C4'-P-C4' energy: -41.971 flat angles P-C4'-P energy: -26.584 tors. eta vs tors. theta energy: -53.049 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 160 Temperature: 1.100000 Total energy: -602.673421 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.673421 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.673421 (E_RNA) where: Base-Base interactions energy: -405.596 where: short stacking energy: -168.438 Base-Backbone interact. energy: -0.223 local terms energy: -196.855181 where: bonds (distance) C4'-P energy: -35.454 bonds (distance) P-C4' energy: -44.075 flat angles C4'-P-C4' energy: -36.412 flat angles P-C4'-P energy: -27.757 tors. eta vs tors. theta energy: -53.157 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 160 Temperature: 1.150000 Total energy: -523.231224 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.231224 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.231224 (E_RNA) where: Base-Base interactions energy: -347.425 where: short stacking energy: -145.302 Base-Backbone interact. energy: -1.338 local terms energy: -174.468249 where: bonds (distance) C4'-P energy: -34.296 bonds (distance) P-C4' energy: -34.903 flat angles C4'-P-C4' energy: -32.026 flat angles P-C4'-P energy: -26.428 tors. eta vs tors. theta energy: -46.815 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 160 Temperature: 1.200000 Total energy: -447.744423 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -447.744423 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -447.744423 (E_RNA) where: Base-Base interactions energy: -289.690 where: short stacking energy: -127.114 Base-Backbone interact. energy: -3.963 local terms energy: -154.092004 where: bonds (distance) C4'-P energy: -36.341 bonds (distance) P-C4' energy: -36.711 flat angles C4'-P-C4' energy: -28.684 flat angles P-C4'-P energy: -25.754 tors. eta vs tors. theta energy: -26.601 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 160 Temperature: 1.250000 Total energy: -386.332369 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -386.332369 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -386.332369 (E_RNA) where: Base-Base interactions energy: -233.687 where: short stacking energy: -122.587 Base-Backbone interact. energy: -1.349 local terms energy: -151.295839 where: bonds (distance) C4'-P energy: -22.225 bonds (distance) P-C4' energy: -44.212 flat angles C4'-P-C4' energy: -40.771 flat angles P-C4'-P energy: -20.323 tors. eta vs tors. theta energy: -23.766 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 160 Temperature: 1.300000 Total energy: -328.861097 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -328.861097 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -328.861097 (E_RNA) where: Base-Base interactions energy: -186.326 where: short stacking energy: -98.251 Base-Backbone interact. energy: -0.285 local terms energy: -142.249748 where: bonds (distance) C4'-P energy: -40.016 bonds (distance) P-C4' energy: -32.660 flat angles C4'-P-C4' energy: -31.007 flat angles P-C4'-P energy: -21.244 tors. eta vs tors. theta energy: -17.323 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 160 Temperature: 1.350000 Total energy: -198.280988 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -198.280988 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -198.280988 (E_RNA) where: Base-Base interactions energy: -73.620 where: short stacking energy: -61.563 Base-Backbone interact. energy: -0.704 local terms energy: -123.956568 where: bonds (distance) C4'-P energy: -45.820 bonds (distance) P-C4' energy: -29.250 flat angles C4'-P-C4' energy: -26.585 flat angles P-C4'-P energy: -23.192 tors. eta vs tors. theta energy: 0.891 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 161 Temperature: 0.900000 Total energy: -694.431676 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -694.431676 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -694.431676 (E_RNA) where: Base-Base interactions energy: -470.059 where: short stacking energy: -205.820 Base-Backbone interact. energy: -0.634 local terms energy: -223.738389 where: bonds (distance) C4'-P energy: -36.745 bonds (distance) P-C4' energy: -45.391 flat angles C4'-P-C4' energy: -47.872 flat angles P-C4'-P energy: -36.861 tors. eta vs tors. theta energy: -56.870 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 161 Temperature: 0.950000 Total energy: -656.742559 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -656.742559 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -656.742559 (E_RNA) where: Base-Base interactions energy: -437.584 where: short stacking energy: -175.374 Base-Backbone interact. energy: -0.452 local terms energy: -218.706826 where: bonds (distance) C4'-P energy: -46.283 bonds (distance) P-C4' energy: -49.894 flat angles C4'-P-C4' energy: -38.623 flat angles P-C4'-P energy: -31.276 tors. eta vs tors. theta energy: -52.631 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: 2 ===================================== Write number: 161 Temperature: 1.000000 Total energy: -629.725244 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -629.725244 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -629.725244 (E_RNA) where: Base-Base interactions energy: -420.390 where: short stacking energy: -190.551 Base-Backbone interact. energy: 0.120 local terms energy: -209.454893 where: bonds (distance) C4'-P energy: -36.456 bonds (distance) P-C4' energy: -42.046 flat angles C4'-P-C4' energy: -43.404 flat angles P-C4'-P energy: -25.399 tors. eta vs tors. theta energy: -62.151 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 161 Temperature: 1.050000 Total energy: -644.829808 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -644.829808 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -644.829808 (E_RNA) where: Base-Base interactions energy: -455.337 where: short stacking energy: -187.387 Base-Backbone interact. energy: -1.418 local terms energy: -188.074872 where: bonds (distance) C4'-P energy: -39.109 bonds (distance) P-C4' energy: -32.936 flat angles C4'-P-C4' energy: -40.962 flat angles P-C4'-P energy: -24.080 tors. eta vs tors. theta energy: -50.988 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: 8 ===================================== Write number: 161 Temperature: 1.100000 Total energy: -537.000194 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.000194 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.000194 (E_RNA) where: Base-Base interactions energy: -350.786 where: short stacking energy: -169.425 Base-Backbone interact. energy: 1.020 local terms energy: -187.234257 where: bonds (distance) C4'-P energy: -32.753 bonds (distance) P-C4' energy: -37.556 flat angles C4'-P-C4' energy: -40.847 flat angles P-C4'-P energy: -27.099 tors. eta vs tors. theta energy: -48.979 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: 6, replica: 6 ===================================== Write number: 161 Temperature: 1.150000 Total energy: -545.739997 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.739997 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.739997 (E_RNA) where: Base-Base interactions energy: -359.572 where: short stacking energy: -161.767 Base-Backbone interact. energy: -0.493 local terms energy: -185.674960 where: bonds (distance) C4'-P energy: -39.504 bonds (distance) P-C4' energy: -39.063 flat angles C4'-P-C4' energy: -42.272 flat angles P-C4'-P energy: -18.619 tors. eta vs tors. theta energy: -46.217 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: 4 ===================================== Write number: 161 Temperature: 1.200000 Total energy: -452.504357 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -452.504357 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -452.504357 (E_RNA) where: Base-Base interactions energy: -282.804 where: short stacking energy: -132.223 Base-Backbone interact. energy: -0.548 local terms energy: -169.152391 where: bonds (distance) C4'-P energy: -42.724 bonds (distance) P-C4' energy: -36.303 flat angles C4'-P-C4' energy: -33.270 flat angles P-C4'-P energy: -25.896 tors. eta vs tors. theta energy: -30.959 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: 5 ===================================== Write number: 161 Temperature: 1.250000 Total energy: -383.481279 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -383.481279 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -383.481279 (E_RNA) where: Base-Base interactions energy: -248.394 where: short stacking energy: -100.445 Base-Backbone interact. energy: 3.574 local terms energy: -138.661647 where: bonds (distance) C4'-P energy: -27.258 bonds (distance) P-C4' energy: -29.890 flat angles C4'-P-C4' energy: -33.964 flat angles P-C4'-P energy: -29.576 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: 9, replica: 9 ===================================== Write number: 161 Temperature: 1.300000 Total energy: -296.491768 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -296.491768 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -296.491768 (E_RNA) where: Base-Base interactions energy: -168.494 where: short stacking energy: -95.286 Base-Backbone interact. energy: -0.683 local terms energy: -127.315532 where: bonds (distance) C4'-P energy: -27.724 bonds (distance) P-C4' energy: -39.109 flat angles C4'-P-C4' energy: -30.193 flat angles P-C4'-P energy: -21.983 tors. eta vs tors. theta energy: -8.306 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 161 Temperature: 1.350000 Total energy: -166.930468 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -166.930468 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -166.930468 (E_RNA) where: Base-Base interactions energy: -75.583 where: short stacking energy: -47.017 Base-Backbone interact. energy: 1.848 local terms energy: -93.194762 where: bonds (distance) C4'-P energy: -37.600 bonds (distance) P-C4' energy: -21.556 flat angles C4'-P-C4' energy: -17.710 flat angles P-C4'-P energy: -17.316 tors. eta vs tors. theta energy: 0.987 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 162 Temperature: 0.900000 Total energy: -699.267971 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -699.267971 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -699.267971 (E_RNA) where: Base-Base interactions energy: -476.259 where: short stacking energy: -212.204 Base-Backbone interact. energy: -0.195 local terms energy: -222.813736 where: bonds (distance) C4'-P energy: -39.434 bonds (distance) P-C4' energy: -35.150 flat angles C4'-P-C4' energy: -49.969 flat angles P-C4'-P energy: -33.019 tors. eta vs tors. theta energy: -65.242 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 162 Temperature: 0.950000 Total energy: -671.864417 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -671.864417 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -671.864417 (E_RNA) where: Base-Base interactions energy: -457.781 where: short stacking energy: -173.067 Base-Backbone interact. energy: -0.887 local terms energy: -213.195981 where: bonds (distance) C4'-P energy: -43.604 bonds (distance) P-C4' energy: -45.615 flat angles C4'-P-C4' energy: -35.934 flat angles P-C4'-P energy: -37.425 tors. eta vs tors. theta energy: -50.619 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 162 Temperature: 1.000000 Total energy: -640.775736 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -640.775736 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -640.775736 (E_RNA) where: Base-Base interactions energy: -427.209 where: short stacking energy: -198.124 Base-Backbone interact. energy: -0.264 local terms energy: -213.302786 where: bonds (distance) C4'-P energy: -35.490 bonds (distance) P-C4' energy: -46.625 flat angles C4'-P-C4' energy: -38.588 flat angles P-C4'-P energy: -29.560 tors. eta vs tors. theta energy: -63.039 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: 3 ===================================== Write number: 162 Temperature: 1.050000 Total energy: -661.459668 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -661.459668 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -661.459668 (E_RNA) where: Base-Base interactions energy: -450.256 where: short stacking energy: -187.480 Base-Backbone interact. energy: -0.645 local terms energy: -210.558577 where: bonds (distance) C4'-P energy: -37.724 bonds (distance) P-C4' energy: -40.760 flat angles C4'-P-C4' energy: -42.950 flat angles P-C4'-P energy: -29.612 tors. eta vs tors. theta energy: -59.512 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: 5, replica: 8 ===================================== Write number: 162 Temperature: 1.100000 Total energy: -515.489896 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.489896 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.489896 (E_RNA) where: Base-Base interactions energy: -338.913 where: short stacking energy: -166.625 Base-Backbone interact. energy: -0.193 local terms energy: -176.384493 where: bonds (distance) C4'-P energy: -41.157 bonds (distance) P-C4' energy: -40.398 flat angles C4'-P-C4' energy: -31.728 flat angles P-C4'-P energy: -19.064 tors. eta vs tors. theta energy: -44.037 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 162 Temperature: 1.150000 Total energy: -531.161548 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.161548 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.161548 (E_RNA) where: Base-Base interactions energy: -354.172 where: short stacking energy: -154.213 Base-Backbone interact. energy: -0.077 local terms energy: -176.913149 where: bonds (distance) C4'-P energy: -35.390 bonds (distance) P-C4' energy: -33.811 flat angles C4'-P-C4' energy: -41.775 flat angles P-C4'-P energy: -30.407 tors. eta vs tors. theta energy: -35.529 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 162 Temperature: 1.200000 Total energy: -397.537773 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -397.537773 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -397.537773 (E_RNA) where: Base-Base interactions energy: -249.072 where: short stacking energy: -120.351 Base-Backbone interact. energy: -0.241 local terms energy: -148.224800 where: bonds (distance) C4'-P energy: -35.094 bonds (distance) P-C4' energy: -33.956 flat angles C4'-P-C4' energy: -30.094 flat angles P-C4'-P energy: -20.527 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: 8, replica: 4 ===================================== Write number: 162 Temperature: 1.250000 Total energy: -452.694407 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -452.694407 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -452.694407 (E_RNA) where: Base-Base interactions energy: -279.770 where: short stacking energy: -114.293 Base-Backbone interact. energy: -0.562 local terms energy: -172.362776 where: bonds (distance) C4'-P energy: -41.922 bonds (distance) P-C4' energy: -36.006 flat angles C4'-P-C4' energy: -39.712 flat angles P-C4'-P energy: -27.574 tors. eta vs tors. theta energy: -27.149 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: 9 ===================================== Write number: 162 Temperature: 1.300000 Total energy: -295.480497 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -295.480497 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -295.480497 (E_RNA) where: Base-Base interactions energy: -156.327 where: short stacking energy: -74.488 Base-Backbone interact. energy: -0.292 local terms energy: -138.862072 where: bonds (distance) C4'-P energy: -39.005 bonds (distance) P-C4' energy: -45.706 flat angles C4'-P-C4' energy: -24.190 flat angles P-C4'-P energy: -18.123 tors. eta vs tors. theta energy: -11.838 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: 10, replica: 10 ===================================== Write number: 162 Temperature: 1.350000 Total energy: -240.231433 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -240.231433 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -240.231433 (E_RNA) where: Base-Base interactions energy: -125.741 where: short stacking energy: -78.150 Base-Backbone interact. energy: -0.641 local terms energy: -113.849262 where: bonds (distance) C4'-P energy: -29.676 bonds (distance) P-C4' energy: -39.113 flat angles C4'-P-C4' energy: -30.726 flat angles P-C4'-P energy: -3.935 tors. eta vs tors. theta energy: -10.400 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: 1, replica: 7 ===================================== Write number: 163 Temperature: 0.900000 Total energy: -703.119397 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -703.119397 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -703.119397 (E_RNA) where: Base-Base interactions energy: -478.017 where: short stacking energy: -209.739 Base-Backbone interact. energy: -0.434 local terms energy: -224.669254 where: bonds (distance) C4'-P energy: -42.974 bonds (distance) P-C4' energy: -45.000 flat angles C4'-P-C4' energy: -43.745 flat angles P-C4'-P energy: -33.416 tors. eta vs tors. theta energy: -59.534 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 163 Temperature: 0.950000 Total energy: -675.233535 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -675.233535 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -675.233535 (E_RNA) where: Base-Base interactions energy: -477.290 where: short stacking energy: -178.013 Base-Backbone interact. energy: -0.363 local terms energy: -197.580141 where: bonds (distance) C4'-P energy: -39.764 bonds (distance) P-C4' energy: -34.858 flat angles C4'-P-C4' energy: -48.766 flat angles P-C4'-P energy: -28.081 tors. eta vs tors. theta energy: -46.111 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: 2 ===================================== Write number: 163 Temperature: 1.000000 Total energy: -644.270675 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -644.270675 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -644.270675 (E_RNA) where: Base-Base interactions energy: -424.134 where: short stacking energy: -192.597 Base-Backbone interact. energy: -0.033 local terms energy: -220.103799 where: bonds (distance) C4'-P energy: -37.292 bonds (distance) P-C4' energy: -39.395 flat angles C4'-P-C4' energy: -47.985 flat angles P-C4'-P energy: -32.853 tors. eta vs tors. theta energy: -62.579 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: 3 ===================================== Write number: 163 Temperature: 1.050000 Total energy: -635.567359 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -635.567359 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -635.567359 (E_RNA) where: Base-Base interactions energy: -439.197 where: short stacking energy: -175.886 Base-Backbone interact. energy: -2.056 local terms energy: -194.313535 where: bonds (distance) C4'-P energy: -27.212 bonds (distance) P-C4' energy: -40.369 flat angles C4'-P-C4' energy: -42.565 flat angles P-C4'-P energy: -30.136 tors. eta vs tors. theta energy: -54.032 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: 8 ===================================== Write number: 163 Temperature: 1.100000 Total energy: -572.916539 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.916539 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.916539 (E_RNA) where: Base-Base interactions energy: -374.281 where: short stacking energy: -181.443 Base-Backbone interact. energy: -0.078 local terms energy: -198.557732 where: bonds (distance) C4'-P energy: -40.054 bonds (distance) P-C4' energy: -39.894 flat angles C4'-P-C4' energy: -41.400 flat angles P-C4'-P energy: -22.687 tors. eta vs tors. theta energy: -54.522 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 163 Temperature: 1.150000 Total energy: -533.955989 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.955989 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.955989 (E_RNA) where: Base-Base interactions energy: -372.503 where: short stacking energy: -155.237 Base-Backbone interact. energy: -0.507 local terms energy: -160.946776 where: bonds (distance) C4'-P energy: -30.465 bonds (distance) P-C4' energy: -33.819 flat angles C4'-P-C4' energy: -37.344 flat angles P-C4'-P energy: -17.221 tors. eta vs tors. theta energy: -42.098 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: 163 Temperature: 1.200000 Total energy: -417.565346 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -417.565346 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -417.565346 (E_RNA) where: Base-Base interactions energy: -263.572 where: short stacking energy: -128.115 Base-Backbone interact. energy: 0.545 local terms energy: -154.538294 where: bonds (distance) C4'-P energy: -27.376 bonds (distance) P-C4' energy: -41.263 flat angles C4'-P-C4' energy: -37.942 flat angles P-C4'-P energy: -17.809 tors. eta vs tors. theta energy: -30.148 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: 8, replica: 4 ===================================== Write number: 163 Temperature: 1.250000 Total energy: -441.472039 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -441.472039 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -441.472039 (E_RNA) where: Base-Base interactions energy: -278.384 where: short stacking energy: -139.779 Base-Backbone interact. energy: -0.865 local terms energy: -162.223020 where: bonds (distance) C4'-P energy: -31.758 bonds (distance) P-C4' energy: -30.748 flat angles C4'-P-C4' energy: -42.744 flat angles P-C4'-P energy: -25.828 tors. eta vs tors. theta energy: -31.146 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 163 Temperature: 1.300000 Total energy: -290.287542 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -290.287542 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -290.287542 (E_RNA) where: Base-Base interactions energy: -156.039 where: short stacking energy: -78.834 Base-Backbone interact. energy: 2.487 local terms energy: -136.735699 where: bonds (distance) C4'-P energy: -39.767 bonds (distance) P-C4' energy: -37.210 flat angles C4'-P-C4' energy: -40.019 flat angles P-C4'-P energy: -17.068 tors. eta vs tors. theta energy: -2.672 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 163 Temperature: 1.350000 Total energy: -257.463252 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -257.463252 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -257.463252 (E_RNA) where: Base-Base interactions energy: -143.181 where: short stacking energy: -76.423 Base-Backbone interact. energy: 1.058 local terms energy: -115.340341 where: bonds (distance) C4'-P energy: -32.243 bonds (distance) P-C4' energy: -31.665 flat angles C4'-P-C4' energy: -26.276 flat angles P-C4'-P energy: -21.265 tors. eta vs tors. theta energy: -3.890 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 164 Temperature: 0.900000 Total energy: -701.469353 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -701.469353 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -701.469353 (E_RNA) where: Base-Base interactions energy: -479.640 where: short stacking energy: -195.882 Base-Backbone interact. energy: -0.081 local terms energy: -221.748308 where: bonds (distance) C4'-P energy: -40.967 bonds (distance) P-C4' energy: -41.390 flat angles C4'-P-C4' energy: -42.460 flat angles P-C4'-P energy: -34.855 tors. eta vs tors. theta energy: -62.076 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 164 Temperature: 0.950000 Total energy: -669.413865 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -669.413865 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -669.413865 (E_RNA) where: Base-Base interactions energy: -464.222 where: short stacking energy: -181.042 Base-Backbone interact. energy: -0.924 local terms energy: -204.267960 where: bonds (distance) C4'-P energy: -38.373 bonds (distance) P-C4' energy: -41.747 flat angles C4'-P-C4' energy: -47.446 flat angles P-C4'-P energy: -30.423 tors. eta vs tors. theta energy: -46.279 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: 3, replica: 3 ===================================== Write number: 164 Temperature: 1.000000 Total energy: -646.336605 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -646.336605 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -646.336605 (E_RNA) where: Base-Base interactions energy: -441.860 where: short stacking energy: -178.748 Base-Backbone interact. energy: -0.257 local terms energy: -204.219174 where: bonds (distance) C4'-P energy: -44.580 bonds (distance) P-C4' energy: -33.951 flat angles C4'-P-C4' energy: -42.548 flat angles P-C4'-P energy: -31.270 tors. eta vs tors. theta energy: -51.869 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 164 Temperature: 1.050000 Total energy: -612.970031 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -612.970031 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.970031 (E_RNA) where: Base-Base interactions energy: -400.793 where: short stacking energy: -167.126 Base-Backbone interact. energy: -0.572 local terms energy: -211.605215 where: bonds (distance) C4'-P energy: -41.327 bonds (distance) P-C4' energy: -40.962 flat angles C4'-P-C4' energy: -44.431 flat angles P-C4'-P energy: -29.007 tors. eta vs tors. theta energy: -55.878 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: 8 ===================================== Write number: 164 Temperature: 1.100000 Total energy: -562.503415 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.503415 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.503415 (E_RNA) where: Base-Base interactions energy: -349.836 where: short stacking energy: -171.894 Base-Backbone interact. energy: -0.331 local terms energy: -212.337062 where: bonds (distance) C4'-P energy: -38.007 bonds (distance) P-C4' energy: -39.983 flat angles C4'-P-C4' energy: -43.249 flat angles P-C4'-P energy: -27.904 tors. eta vs tors. theta energy: -63.194 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: 6 ===================================== Write number: 164 Temperature: 1.150000 Total energy: -544.252467 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.252467 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.252467 (E_RNA) where: Base-Base interactions energy: -360.641 where: short stacking energy: -161.238 Base-Backbone interact. energy: -0.372 local terms energy: -183.239037 where: bonds (distance) C4'-P energy: -40.962 bonds (distance) P-C4' energy: -37.876 flat angles C4'-P-C4' energy: -31.964 flat angles P-C4'-P energy: -26.685 tors. eta vs tors. theta energy: -45.753 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 164 Temperature: 1.200000 Total energy: -397.381960 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -397.381960 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -397.381960 (E_RNA) where: Base-Base interactions energy: -240.441 where: short stacking energy: -121.181 Base-Backbone interact. energy: -0.338 local terms energy: -156.602770 where: bonds (distance) C4'-P energy: -37.694 bonds (distance) P-C4' energy: -32.257 flat angles C4'-P-C4' energy: -38.279 flat angles P-C4'-P energy: -25.748 tors. eta vs tors. theta energy: -22.625 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: 8, replica: 5 ===================================== Write number: 164 Temperature: 1.250000 Total energy: -381.864018 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -381.864018 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -381.864018 (E_RNA) where: Base-Base interactions energy: -232.705 where: short stacking energy: -96.572 Base-Backbone interact. energy: -1.185 local terms energy: -147.973464 where: bonds (distance) C4'-P energy: -39.937 bonds (distance) P-C4' energy: -41.146 flat angles C4'-P-C4' energy: -32.784 flat angles P-C4'-P energy: -18.872 tors. eta vs tors. theta energy: -15.235 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: 9, replica: 9 ===================================== Write number: 164 Temperature: 1.300000 Total energy: -277.944145 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -277.944145 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -277.944145 (E_RNA) where: Base-Base interactions energy: -154.182 where: short stacking energy: -81.975 Base-Backbone interact. energy: 2.170 local terms energy: -125.932070 where: bonds (distance) C4'-P energy: -28.048 bonds (distance) P-C4' energy: -40.314 flat angles C4'-P-C4' energy: -36.557 flat angles P-C4'-P energy: -14.730 tors. eta vs tors. theta energy: -6.284 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 164 Temperature: 1.350000 Total energy: -187.805653 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -187.805653 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -187.805653 (E_RNA) where: Base-Base interactions energy: -58.923 where: short stacking energy: -46.976 Base-Backbone interact. energy: -0.878 local terms energy: -128.004332 where: bonds (distance) C4'-P energy: -36.795 bonds (distance) P-C4' energy: -35.007 flat angles C4'-P-C4' energy: -40.799 flat angles P-C4'-P energy: -14.601 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: 1, replica: 7 ===================================== Write number: 165 Temperature: 0.900000 Total energy: -691.331449 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -691.331449 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -691.331449 (E_RNA) where: Base-Base interactions energy: -470.901 where: short stacking energy: -210.958 Base-Backbone interact. energy: -0.340 local terms energy: -220.090282 where: bonds (distance) C4'-P energy: -34.603 bonds (distance) P-C4' energy: -43.998 flat angles C4'-P-C4' energy: -46.260 flat angles P-C4'-P energy: -29.412 tors. eta vs tors. theta energy: -65.818 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 165 Temperature: 0.950000 Total energy: -674.263692 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -674.263692 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -674.263692 (E_RNA) where: Base-Base interactions energy: -458.669 where: short stacking energy: -188.808 Base-Backbone interact. energy: -0.489 local terms energy: -215.105599 where: bonds (distance) C4'-P energy: -33.856 bonds (distance) P-C4' energy: -41.709 flat angles C4'-P-C4' energy: -44.071 flat angles P-C4'-P energy: -35.315 tors. eta vs tors. theta energy: -60.155 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 165 Temperature: 1.000000 Total energy: -650.485263 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -650.485263 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -650.485263 (E_RNA) where: Base-Base interactions energy: -450.451 where: short stacking energy: -170.096 Base-Backbone interact. energy: -0.637 local terms energy: -199.397369 where: bonds (distance) C4'-P energy: -45.807 bonds (distance) P-C4' energy: -40.435 flat angles C4'-P-C4' energy: -41.586 flat angles P-C4'-P energy: -31.366 tors. eta vs tors. theta energy: -40.204 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: 2 ===================================== Write number: 165 Temperature: 1.050000 Total energy: -629.344052 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -629.344052 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -629.344052 (E_RNA) where: Base-Base interactions energy: -433.812 where: short stacking energy: -186.415 Base-Backbone interact. energy: -0.405 local terms energy: -195.127679 where: bonds (distance) C4'-P energy: -31.219 bonds (distance) P-C4' energy: -35.927 flat angles C4'-P-C4' energy: -36.502 flat angles P-C4'-P energy: -29.156 tors. eta vs tors. theta energy: -62.324 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 165 Temperature: 1.100000 Total energy: -540.899899 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.899899 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.899899 (E_RNA) where: Base-Base interactions energy: -358.841 where: short stacking energy: -165.480 Base-Backbone interact. energy: -0.192 local terms energy: -181.866521 where: bonds (distance) C4'-P energy: -24.534 bonds (distance) P-C4' energy: -43.638 flat angles C4'-P-C4' energy: -40.301 flat angles P-C4'-P energy: -23.442 tors. eta vs tors. theta energy: -49.951 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: 6, replica: 6 ===================================== Write number: 165 Temperature: 1.150000 Total energy: -522.828035 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.828035 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.828035 (E_RNA) where: Base-Base interactions energy: -354.778 where: short stacking energy: -145.428 Base-Backbone interact. energy: -0.462 local terms energy: -167.588768 where: bonds (distance) C4'-P energy: -36.186 bonds (distance) P-C4' energy: -31.735 flat angles C4'-P-C4' energy: -29.819 flat angles P-C4'-P energy: -24.130 tors. eta vs tors. theta energy: -45.718 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 165 Temperature: 1.200000 Total energy: -432.596783 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -432.596783 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -432.596783 (E_RNA) where: Base-Base interactions energy: -268.331 where: short stacking energy: -111.892 Base-Backbone interact. energy: -0.074 local terms energy: -164.191474 where: bonds (distance) C4'-P energy: -34.305 bonds (distance) P-C4' energy: -40.264 flat angles C4'-P-C4' energy: -43.022 flat angles P-C4'-P energy: -15.977 tors. eta vs tors. theta energy: -30.624 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 165 Temperature: 1.250000 Total energy: -388.861649 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -388.861649 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -388.861649 (E_RNA) where: Base-Base interactions energy: -246.495 where: short stacking energy: -113.182 Base-Backbone interact. energy: -0.625 local terms energy: -141.741351 where: bonds (distance) C4'-P energy: -26.333 bonds (distance) P-C4' energy: -40.519 flat angles C4'-P-C4' energy: -35.513 flat angles P-C4'-P energy: -18.096 tors. eta vs tors. theta energy: -21.282 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: 9 ===================================== Write number: 165 Temperature: 1.300000 Total energy: -282.682798 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -282.682798 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -282.682798 (E_RNA) where: Base-Base interactions energy: -162.180 where: short stacking energy: -86.457 Base-Backbone interact. energy: -0.106 local terms energy: -120.397074 where: bonds (distance) C4'-P energy: -42.757 bonds (distance) P-C4' energy: -31.932 flat angles C4'-P-C4' energy: -24.095 flat angles P-C4'-P energy: -14.539 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: 10, replica: 10 ===================================== Write number: 165 Temperature: 1.350000 Total energy: -203.928427 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -203.928427 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -203.928427 (E_RNA) where: Base-Base interactions energy: -85.588 where: short stacking energy: -60.872 Base-Backbone interact. energy: 3.309 local terms energy: -121.649287 where: bonds (distance) C4'-P energy: -34.311 bonds (distance) P-C4' energy: -36.083 flat angles C4'-P-C4' energy: -31.283 flat angles P-C4'-P energy: -21.284 tors. eta vs tors. theta energy: 1.312 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: 1, replica: 7 ===================================== Write number: 166 Temperature: 0.900000 Total energy: -704.577910 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -704.577910 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -704.577910 (E_RNA) where: Base-Base interactions energy: -476.887 where: short stacking energy: -210.440 Base-Backbone interact. energy: -0.244 local terms energy: -227.447376 where: bonds (distance) C4'-P energy: -44.680 bonds (distance) P-C4' energy: -44.851 flat angles C4'-P-C4' energy: -43.970 flat angles P-C4'-P energy: -27.865 tors. eta vs tors. theta energy: -66.081 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: 3 ===================================== Write number: 166 Temperature: 0.950000 Total energy: -682.185133 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -682.185133 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -682.185133 (E_RNA) where: Base-Base interactions energy: -478.067 where: short stacking energy: -211.965 Base-Backbone interact. energy: -0.992 local terms energy: -203.126042 where: bonds (distance) C4'-P energy: -31.940 bonds (distance) P-C4' energy: -37.607 flat angles C4'-P-C4' energy: -42.710 flat angles P-C4'-P energy: -27.729 tors. eta vs tors. theta energy: -63.140 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 166 Temperature: 1.000000 Total energy: -631.638913 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -631.638913 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -631.638913 (E_RNA) where: Base-Base interactions energy: -450.297 where: short stacking energy: -176.053 Base-Backbone interact. energy: -1.451 local terms energy: -179.890588 where: bonds (distance) C4'-P energy: -32.110 bonds (distance) P-C4' energy: -41.930 flat angles C4'-P-C4' energy: -38.317 flat angles P-C4'-P energy: -22.723 tors. eta vs tors. theta energy: -44.811 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 166 Temperature: 1.050000 Total energy: -609.575364 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.575364 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.575364 (E_RNA) where: Base-Base interactions energy: -411.423 where: short stacking energy: -181.044 Base-Backbone interact. energy: -0.633 local terms energy: -197.519446 where: bonds (distance) C4'-P energy: -39.197 bonds (distance) P-C4' energy: -30.147 flat angles C4'-P-C4' energy: -46.919 flat angles P-C4'-P energy: -21.615 tors. eta vs tors. theta energy: -59.642 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 166 Temperature: 1.100000 Total energy: -539.771943 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.771943 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.771943 (E_RNA) where: Base-Base interactions energy: -363.712 where: short stacking energy: -163.095 Base-Backbone interact. energy: -0.234 local terms energy: -175.825559 where: bonds (distance) C4'-P energy: -34.683 bonds (distance) P-C4' energy: -30.978 flat angles C4'-P-C4' energy: -41.117 flat angles P-C4'-P energy: -19.501 tors. eta vs tors. theta energy: -49.547 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 166 Temperature: 1.150000 Total energy: -502.682544 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -502.682544 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.682544 (E_RNA) where: Base-Base interactions energy: -342.214 where: short stacking energy: -160.495 Base-Backbone interact. energy: -0.046 local terms energy: -160.422054 where: bonds (distance) C4'-P energy: -30.724 bonds (distance) P-C4' energy: -31.206 flat angles C4'-P-C4' energy: -38.618 flat angles P-C4'-P energy: -20.535 tors. eta vs tors. theta energy: -39.339 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 166 Temperature: 1.200000 Total energy: -388.446299 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -388.446299 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -388.446299 (E_RNA) where: Base-Base interactions energy: -250.261 where: short stacking energy: -119.114 Base-Backbone interact. energy: 0.210 local terms energy: -138.395497 where: bonds (distance) C4'-P energy: -31.223 bonds (distance) P-C4' energy: -38.840 flat angles C4'-P-C4' energy: -33.740 flat angles P-C4'-P energy: -13.420 tors. eta vs tors. theta energy: -21.172 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 166 Temperature: 1.250000 Total energy: -422.030635 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -422.030635 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -422.030635 (E_RNA) where: Base-Base interactions energy: -268.585 where: short stacking energy: -114.575 Base-Backbone interact. energy: -0.566 local terms energy: -152.879721 where: bonds (distance) C4'-P energy: -33.415 bonds (distance) P-C4' energy: -37.389 flat angles C4'-P-C4' energy: -29.409 flat angles P-C4'-P energy: -25.322 tors. eta vs tors. theta energy: -27.346 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: 9, replica: 9 ===================================== Write number: 166 Temperature: 1.300000 Total energy: -296.250823 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -296.250823 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -296.250823 (E_RNA) where: Base-Base interactions energy: -169.454 where: short stacking energy: -90.351 Base-Backbone interact. energy: 0.733 local terms energy: -127.530163 where: bonds (distance) C4'-P energy: -30.618 bonds (distance) P-C4' energy: -34.400 flat angles C4'-P-C4' energy: -32.728 flat angles P-C4'-P energy: -20.106 tors. eta vs tors. theta energy: -9.678 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 166 Temperature: 1.350000 Total energy: -165.874477 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -165.874477 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -165.874477 (E_RNA) where: Base-Base interactions energy: -54.852 where: short stacking energy: -49.405 Base-Backbone interact. energy: -1.314 local terms energy: -109.709045 where: bonds (distance) C4'-P energy: -28.673 bonds (distance) P-C4' energy: -39.163 flat angles C4'-P-C4' energy: -28.301 flat angles P-C4'-P energy: -15.757 tors. eta vs tors. theta energy: 2.185 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 167 Temperature: 0.900000 Total energy: -691.137712 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -691.137712 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -691.137712 (E_RNA) where: Base-Base interactions energy: -470.810 where: short stacking energy: -197.880 Base-Backbone interact. energy: -0.460 local terms energy: -219.867503 where: bonds (distance) C4'-P energy: -36.457 bonds (distance) P-C4' energy: -41.049 flat angles C4'-P-C4' energy: -42.708 flat angles P-C4'-P energy: -36.636 tors. eta vs tors. theta energy: -63.017 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: 3 ===================================== Write number: 167 Temperature: 0.950000 Total energy: -678.456819 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -678.456819 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -678.456819 (E_RNA) where: Base-Base interactions energy: -470.831 where: short stacking energy: -193.233 Base-Backbone interact. energy: -2.519 local terms energy: -205.107160 where: bonds (distance) C4'-P energy: -39.179 bonds (distance) P-C4' energy: -32.981 flat angles C4'-P-C4' energy: -43.990 flat angles P-C4'-P energy: -27.626 tors. eta vs tors. theta energy: -61.331 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 167 Temperature: 1.000000 Total energy: -640.571649 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -640.571649 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -640.571649 (E_RNA) where: Base-Base interactions energy: -442.135 where: short stacking energy: -178.643 Base-Backbone interact. energy: 2.725 local terms energy: -201.162410 where: bonds (distance) C4'-P energy: -43.033 bonds (distance) P-C4' energy: -33.371 flat angles C4'-P-C4' energy: -41.948 flat angles P-C4'-P energy: -35.010 tors. eta vs tors. theta energy: -47.800 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 167 Temperature: 1.050000 Total energy: -616.416881 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -616.416881 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -616.416881 (E_RNA) where: Base-Base interactions energy: -403.689 where: short stacking energy: -179.330 Base-Backbone interact. energy: -0.096 local terms energy: -212.632751 where: bonds (distance) C4'-P energy: -44.465 bonds (distance) P-C4' energy: -33.567 flat angles C4'-P-C4' energy: -43.013 flat angles P-C4'-P energy: -27.063 tors. eta vs tors. theta energy: -64.524 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 167 Temperature: 1.100000 Total energy: -539.777231 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.777231 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.777231 (E_RNA) where: Base-Base interactions energy: -349.963 where: short stacking energy: -170.336 Base-Backbone interact. energy: -0.109 local terms energy: -189.705435 where: bonds (distance) C4'-P energy: -30.929 bonds (distance) P-C4' energy: -36.674 flat angles C4'-P-C4' energy: -45.792 flat angles P-C4'-P energy: -30.001 tors. eta vs tors. theta energy: -46.309 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: 167 Temperature: 1.150000 Total energy: -510.990911 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.990911 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.990911 (E_RNA) where: Base-Base interactions energy: -338.203 where: short stacking energy: -161.407 Base-Backbone interact. energy: -0.796 local terms energy: -171.991898 where: bonds (distance) C4'-P energy: -31.384 bonds (distance) P-C4' energy: -30.439 flat angles C4'-P-C4' energy: -39.289 flat angles P-C4'-P energy: -29.409 tors. eta vs tors. theta energy: -41.471 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 167 Temperature: 1.200000 Total energy: -381.624560 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -381.624560 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -381.624560 (E_RNA) where: Base-Base interactions energy: -238.890 where: short stacking energy: -109.209 Base-Backbone interact. energy: -0.455 local terms energy: -142.279877 where: bonds (distance) C4'-P energy: -25.823 bonds (distance) P-C4' energy: -38.426 flat angles C4'-P-C4' energy: -47.492 flat angles P-C4'-P energy: -21.383 tors. eta vs tors. theta energy: -9.157 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 167 Temperature: 1.250000 Total energy: -431.692445 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -431.692445 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -431.692445 (E_RNA) where: Base-Base interactions energy: -273.510 where: short stacking energy: -115.154 Base-Backbone interact. energy: -0.607 local terms energy: -157.575757 where: bonds (distance) C4'-P energy: -35.037 bonds (distance) P-C4' energy: -42.540 flat angles C4'-P-C4' energy: -37.465 flat angles P-C4'-P energy: -16.944 tors. eta vs tors. theta energy: -25.589 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: 9 ===================================== Write number: 167 Temperature: 1.300000 Total energy: -286.305023 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -286.305023 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -286.305023 (E_RNA) where: Base-Base interactions energy: -145.136 where: short stacking energy: -70.103 Base-Backbone interact. energy: 3.466 local terms energy: -144.635606 where: bonds (distance) C4'-P energy: -43.360 bonds (distance) P-C4' energy: -40.693 flat angles C4'-P-C4' energy: -29.427 flat angles P-C4'-P energy: -22.095 tors. eta vs tors. theta energy: -9.060 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 167 Temperature: 1.350000 Total energy: -190.310905 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -190.310905 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -190.310905 (E_RNA) where: Base-Base interactions energy: -67.214 where: short stacking energy: -59.034 Base-Backbone interact. energy: -0.479 local terms energy: -122.618269 where: bonds (distance) C4'-P energy: -31.386 bonds (distance) P-C4' energy: -34.144 flat angles C4'-P-C4' energy: -38.639 flat angles P-C4'-P energy: -18.215 tors. eta vs tors. theta energy: -0.233 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 168 Temperature: 0.900000 Total energy: -698.134010 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -698.134010 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -698.134010 (E_RNA) where: Base-Base interactions energy: -471.576 where: short stacking energy: -210.161 Base-Backbone interact. energy: -0.066 local terms energy: -226.491718 where: bonds (distance) C4'-P energy: -44.714 bonds (distance) P-C4' energy: -35.976 flat angles C4'-P-C4' energy: -45.512 flat angles P-C4'-P energy: -33.084 tors. eta vs tors. theta energy: -67.205 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: 168 Temperature: 0.950000 Total energy: -687.408996 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -687.408996 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -687.408996 (E_RNA) where: Base-Base interactions energy: -461.829 where: short stacking energy: -204.301 Base-Backbone interact. energy: -0.908 local terms energy: -224.671763 where: bonds (distance) C4'-P energy: -41.653 bonds (distance) P-C4' energy: -48.468 flat angles C4'-P-C4' energy: -44.335 flat angles P-C4'-P energy: -28.774 tors. eta vs tors. theta energy: -61.442 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 168 Temperature: 1.000000 Total energy: -633.792309 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -633.792309 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -633.792309 (E_RNA) where: Base-Base interactions energy: -437.425 where: short stacking energy: -190.090 Base-Backbone interact. energy: -0.084 local terms energy: -196.282745 where: bonds (distance) C4'-P energy: -35.911 bonds (distance) P-C4' energy: -31.332 flat angles C4'-P-C4' energy: -42.650 flat angles P-C4'-P energy: -26.577 tors. eta vs tors. theta energy: -59.813 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 168 Temperature: 1.050000 Total energy: -602.406656 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.406656 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.406656 (E_RNA) where: Base-Base interactions energy: -424.645 where: short stacking energy: -149.774 Base-Backbone interact. energy: -1.468 local terms energy: -176.293353 where: bonds (distance) C4'-P energy: -36.837 bonds (distance) P-C4' energy: -41.384 flat angles C4'-P-C4' energy: -37.393 flat angles P-C4'-P energy: -22.173 tors. eta vs tors. theta energy: -38.506 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 168 Temperature: 1.100000 Total energy: -537.117093 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.117093 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.117093 (E_RNA) where: Base-Base interactions energy: -349.586 where: short stacking energy: -159.130 Base-Backbone interact. energy: -0.488 local terms energy: -187.042599 where: bonds (distance) C4'-P energy: -34.994 bonds (distance) P-C4' energy: -40.295 flat angles C4'-P-C4' energy: -41.887 flat angles P-C4'-P energy: -26.828 tors. eta vs tors. theta energy: -43.038 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: 6, replica: 8 ===================================== Write number: 168 Temperature: 1.150000 Total energy: -508.319316 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.319316 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.319316 (E_RNA) where: Base-Base interactions energy: -326.994 where: short stacking energy: -151.410 Base-Backbone interact. energy: -0.569 local terms energy: -180.755950 where: bonds (distance) C4'-P energy: -34.493 bonds (distance) P-C4' energy: -41.481 flat angles C4'-P-C4' energy: -34.416 flat angles P-C4'-P energy: -22.396 tors. eta vs tors. theta energy: -47.971 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: 4 ===================================== Write number: 168 Temperature: 1.200000 Total energy: -448.533016 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -448.533016 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -448.533016 (E_RNA) where: Base-Base interactions energy: -286.440 where: short stacking energy: -112.233 Base-Backbone interact. energy: -1.090 local terms energy: -161.002416 where: bonds (distance) C4'-P energy: -30.341 bonds (distance) P-C4' energy: -36.585 flat angles C4'-P-C4' energy: -39.898 flat angles P-C4'-P energy: -25.378 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: 8, replica: 5 ===================================== Write number: 168 Temperature: 1.250000 Total energy: -366.453785 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -366.453785 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -366.453785 (E_RNA) where: Base-Base interactions energy: -222.778 where: short stacking energy: -96.412 Base-Backbone interact. energy: -0.509 local terms energy: -143.167363 where: bonds (distance) C4'-P energy: -38.890 bonds (distance) P-C4' energy: -22.962 flat angles C4'-P-C4' energy: -33.809 flat angles P-C4'-P energy: -30.434 tors. eta vs tors. theta energy: -17.072 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 168 Temperature: 1.300000 Total energy: -287.712839 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -287.712839 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -287.712839 (E_RNA) where: Base-Base interactions energy: -155.790 where: short stacking energy: -71.392 Base-Backbone interact. energy: -1.037 local terms energy: -130.885235 where: bonds (distance) C4'-P energy: -34.840 bonds (distance) P-C4' energy: -34.660 flat angles C4'-P-C4' energy: -35.988 flat angles P-C4'-P energy: -15.865 tors. eta vs tors. theta energy: -9.533 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: 10, replica: 10 ===================================== Write number: 168 Temperature: 1.350000 Total energy: -191.749951 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -191.749951 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -191.749951 (E_RNA) where: Base-Base interactions energy: -68.983 where: short stacking energy: -62.353 Base-Backbone interact. energy: -0.317 local terms energy: -122.450174 where: bonds (distance) C4'-P energy: -34.398 bonds (distance) P-C4' energy: -33.231 flat angles C4'-P-C4' energy: -28.508 flat angles P-C4'-P energy: -18.745 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: 7 ===================================== Write number: 169 Temperature: 0.900000 Total energy: -707.015785 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -707.015785 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -707.015785 (E_RNA) where: Base-Base interactions energy: -473.708 where: short stacking energy: -199.626 Base-Backbone interact. energy: -0.105 local terms energy: -233.202821 where: bonds (distance) C4'-P energy: -47.496 bonds (distance) P-C4' energy: -40.943 flat angles C4'-P-C4' energy: -43.057 flat angles P-C4'-P energy: -35.173 tors. eta vs tors. theta energy: -66.534 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 169 Temperature: 0.950000 Total energy: -671.276918 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -671.276918 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -671.276918 (E_RNA) where: Base-Base interactions energy: -453.949 where: short stacking energy: -181.782 Base-Backbone interact. energy: -0.614 local terms energy: -216.714107 where: bonds (distance) C4'-P energy: -36.033 bonds (distance) P-C4' energy: -44.664 flat angles C4'-P-C4' energy: -45.401 flat angles P-C4'-P energy: -29.596 tors. eta vs tors. theta energy: -61.020 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 169 Temperature: 1.000000 Total energy: -643.180131 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -643.180131 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -643.180131 (E_RNA) where: Base-Base interactions energy: -434.586 where: short stacking energy: -205.140 Base-Backbone interact. energy: -0.457 local terms energy: -208.137171 where: bonds (distance) C4'-P energy: -44.628 bonds (distance) P-C4' energy: -28.570 flat angles C4'-P-C4' energy: -45.637 flat angles P-C4'-P energy: -24.194 tors. eta vs tors. theta energy: -65.108 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: 4, replica: 1 ===================================== Write number: 169 Temperature: 1.050000 Total energy: -599.001884 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.001884 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.001884 (E_RNA) where: Base-Base interactions energy: -395.687 where: short stacking energy: -156.945 Base-Backbone interact. energy: -1.015 local terms energy: -202.299463 where: bonds (distance) C4'-P energy: -46.227 bonds (distance) P-C4' energy: -43.248 flat angles C4'-P-C4' energy: -40.241 flat angles P-C4'-P energy: -27.393 tors. eta vs tors. theta energy: -45.190 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 169 Temperature: 1.100000 Total energy: -552.975004 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.975004 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.975004 (E_RNA) where: Base-Base interactions energy: -378.236 where: short stacking energy: -157.962 Base-Backbone interact. energy: -1.316 local terms energy: -173.422567 where: bonds (distance) C4'-P energy: -30.199 bonds (distance) P-C4' energy: -33.377 flat angles C4'-P-C4' energy: -36.481 flat angles P-C4'-P energy: -26.778 tors. eta vs tors. theta energy: -46.587 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 169 Temperature: 1.150000 Total energy: -506.708123 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -506.708123 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.708123 (E_RNA) where: Base-Base interactions energy: -317.209 where: short stacking energy: -162.766 Base-Backbone interact. energy: -2.209 local terms energy: -187.289605 where: bonds (distance) C4'-P energy: -38.398 bonds (distance) P-C4' energy: -40.088 flat angles C4'-P-C4' energy: -40.927 flat angles P-C4'-P energy: -28.630 tors. eta vs tors. theta energy: -39.246 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: 4 ===================================== Write number: 169 Temperature: 1.200000 Total energy: -448.845557 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -448.845557 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -448.845557 (E_RNA) where: Base-Base interactions energy: -271.639 where: short stacking energy: -127.084 Base-Backbone interact. energy: -1.076 local terms energy: -176.130099 where: bonds (distance) C4'-P energy: -33.005 bonds (distance) P-C4' energy: -37.850 flat angles C4'-P-C4' energy: -41.064 flat angles P-C4'-P energy: -30.866 tors. eta vs tors. theta energy: -33.345 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 169 Temperature: 1.250000 Total energy: -363.528522 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -363.528522 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -363.528522 (E_RNA) where: Base-Base interactions energy: -242.880 where: short stacking energy: -109.573 Base-Backbone interact. energy: -0.344 local terms energy: -120.305154 where: bonds (distance) C4'-P energy: -25.422 bonds (distance) P-C4' energy: -29.113 flat angles C4'-P-C4' energy: -28.941 flat angles P-C4'-P energy: -19.783 tors. eta vs tors. theta energy: -17.047 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: 9, replica: 9 ===================================== Write number: 169 Temperature: 1.300000 Total energy: -279.835617 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -279.835617 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -279.835617 (E_RNA) where: Base-Base interactions energy: -152.155 where: short stacking energy: -61.616 Base-Backbone interact. energy: 1.199 local terms energy: -128.878784 where: bonds (distance) C4'-P energy: -39.541 bonds (distance) P-C4' energy: -29.789 flat angles C4'-P-C4' energy: -39.141 flat angles P-C4'-P energy: -15.680 tors. eta vs tors. theta energy: -4.727 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 169 Temperature: 1.350000 Total energy: -177.724175 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -177.724175 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -177.724175 (E_RNA) where: Base-Base interactions energy: -67.676 where: short stacking energy: -35.191 Base-Backbone interact. energy: 0.371 local terms energy: -110.419917 where: bonds (distance) C4'-P energy: -29.999 bonds (distance) P-C4' energy: -37.063 flat angles C4'-P-C4' energy: -26.104 flat angles P-C4'-P energy: -28.928 tors. eta vs tors. theta energy: 11.674 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: 1, replica: 3 ===================================== Write number: 170 Temperature: 0.900000 Total energy: -690.477618 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -690.477618 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -690.477618 (E_RNA) where: Base-Base interactions energy: -480.009 where: short stacking energy: -188.107 Base-Backbone interact. energy: -1.249 local terms energy: -209.220096 where: bonds (distance) C4'-P energy: -36.593 bonds (distance) P-C4' energy: -42.964 flat angles C4'-P-C4' energy: -46.617 flat angles P-C4'-P energy: -26.363 tors. eta vs tors. theta energy: -56.684 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 170 Temperature: 0.950000 Total energy: -691.972274 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -691.972274 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -691.972274 (E_RNA) where: Base-Base interactions energy: -476.581 where: short stacking energy: -208.786 Base-Backbone interact. energy: -0.153 local terms energy: -215.238166 where: bonds (distance) C4'-P energy: -40.484 bonds (distance) P-C4' energy: -37.839 flat angles C4'-P-C4' energy: -43.323 flat angles P-C4'-P energy: -24.877 tors. eta vs tors. theta energy: -68.714 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 170 Temperature: 1.000000 Total energy: -624.884865 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -624.884865 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -624.884865 (E_RNA) where: Base-Base interactions energy: -421.465 where: short stacking energy: -182.275 Base-Backbone interact. energy: -0.570 local terms energy: -202.850172 where: bonds (distance) C4'-P energy: -29.427 bonds (distance) P-C4' energy: -43.876 flat angles C4'-P-C4' energy: -45.254 flat angles P-C4'-P energy: -24.194 tors. eta vs tors. theta energy: -60.099 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: 4, replica: 1 ===================================== Write number: 170 Temperature: 1.050000 Total energy: -613.640567 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -613.640567 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -613.640567 (E_RNA) where: Base-Base interactions energy: -417.624 where: short stacking energy: -168.531 Base-Backbone interact. energy: -1.238 local terms energy: -194.778330 where: bonds (distance) C4'-P energy: -34.528 bonds (distance) P-C4' energy: -39.909 flat angles C4'-P-C4' energy: -44.586 flat angles P-C4'-P energy: -28.088 tors. eta vs tors. theta energy: -47.667 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: 6 ===================================== Write number: 170 Temperature: 1.100000 Total energy: -542.875458 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.875458 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.875458 (E_RNA) where: Base-Base interactions energy: -359.361 where: short stacking energy: -162.200 Base-Backbone interact. energy: -0.848 local terms energy: -182.667248 where: bonds (distance) C4'-P energy: -34.446 bonds (distance) P-C4' energy: -35.788 flat angles C4'-P-C4' energy: -39.753 flat angles P-C4'-P energy: -21.932 tors. eta vs tors. theta energy: -50.748 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: 8 ===================================== Write number: 170 Temperature: 1.150000 Total energy: -511.419583 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.419583 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.419583 (E_RNA) where: Base-Base interactions energy: -325.952 where: short stacking energy: -150.431 Base-Backbone interact. energy: -0.022 local terms energy: -185.446141 where: bonds (distance) C4'-P energy: -37.291 bonds (distance) P-C4' energy: -34.403 flat angles C4'-P-C4' energy: -42.859 flat angles P-C4'-P energy: -24.412 tors. eta vs tors. theta energy: -46.481 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 170 Temperature: 1.200000 Total energy: -432.156411 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -432.156411 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -432.156411 (E_RNA) where: Base-Base interactions energy: -267.691 where: short stacking energy: -134.024 Base-Backbone interact. energy: 2.175 local terms energy: -166.639877 where: bonds (distance) C4'-P energy: -41.828 bonds (distance) P-C4' energy: -35.619 flat angles C4'-P-C4' energy: -37.842 flat angles P-C4'-P energy: -24.143 tors. eta vs tors. theta energy: -27.207 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 170 Temperature: 1.250000 Total energy: -352.658243 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -352.658243 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -352.658243 (E_RNA) where: Base-Base interactions energy: -229.826 where: short stacking energy: -106.925 Base-Backbone interact. energy: 1.236 local terms energy: -124.068325 where: bonds (distance) C4'-P energy: -28.663 bonds (distance) P-C4' energy: -41.124 flat angles C4'-P-C4' energy: -27.720 flat angles P-C4'-P energy: -20.634 tors. eta vs tors. theta energy: -5.927 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 170 Temperature: 1.300000 Total energy: -295.446447 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -295.446447 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -295.446447 (E_RNA) where: Base-Base interactions energy: -167.696 where: short stacking energy: -65.111 Base-Backbone interact. energy: -1.916 local terms energy: -125.833709 where: bonds (distance) C4'-P energy: -41.779 bonds (distance) P-C4' energy: -37.873 flat angles C4'-P-C4' energy: -28.471 flat angles P-C4'-P energy: -14.942 tors. eta vs tors. theta energy: -2.769 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 170 Temperature: 1.350000 Total energy: -172.118260 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -172.118260 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -172.118260 (E_RNA) where: Base-Base interactions energy: -58.259 where: short stacking energy: -52.960 Base-Backbone interact. energy: 0.256 local terms energy: -114.115149 where: bonds (distance) C4'-P energy: -36.814 bonds (distance) P-C4' energy: -36.795 flat angles C4'-P-C4' energy: -22.025 flat angles P-C4'-P energy: -23.171 tors. eta vs tors. theta energy: 4.690 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 171 Temperature: 0.900000 Total energy: -695.209399 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -695.209399 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -695.209399 (E_RNA) where: Base-Base interactions energy: -487.448 where: short stacking energy: -208.815 Base-Backbone interact. energy: -0.835 local terms energy: -206.926430 where: bonds (distance) C4'-P energy: -31.562 bonds (distance) P-C4' energy: -39.230 flat angles C4'-P-C4' energy: -45.753 flat angles P-C4'-P energy: -26.616 tors. eta vs tors. theta energy: -63.766 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: 7 ===================================== Write number: 171 Temperature: 0.950000 Total energy: -699.022034 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -699.022034 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -699.022034 (E_RNA) where: Base-Base interactions energy: -481.006 where: short stacking energy: -215.514 Base-Backbone interact. energy: -0.582 local terms energy: -217.433495 where: bonds (distance) C4'-P energy: -34.961 bonds (distance) P-C4' energy: -43.379 flat angles C4'-P-C4' energy: -43.084 flat angles P-C4'-P energy: -29.993 tors. eta vs tors. theta energy: -66.017 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: 2 ===================================== Write number: 171 Temperature: 1.000000 Total energy: -626.011174 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -626.011174 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -626.011174 (E_RNA) where: Base-Base interactions energy: -410.742 where: short stacking energy: -181.207 Base-Backbone interact. energy: -0.027 local terms energy: -215.242009 where: bonds (distance) C4'-P energy: -41.671 bonds (distance) P-C4' energy: -42.305 flat angles C4'-P-C4' energy: -45.406 flat angles P-C4'-P energy: -29.962 tors. eta vs tors. theta energy: -55.898 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: 1 ===================================== Write number: 171 Temperature: 1.050000 Total energy: -592.030569 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.030569 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.030569 (E_RNA) where: Base-Base interactions energy: -424.990 where: short stacking energy: -172.238 Base-Backbone interact. energy: -2.544 local terms energy: -164.497253 where: bonds (distance) C4'-P energy: -31.375 bonds (distance) P-C4' energy: -38.201 flat angles C4'-P-C4' energy: -36.188 flat angles P-C4'-P energy: -19.122 tors. eta vs tors. theta energy: -39.611 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 171 Temperature: 1.100000 Total energy: -533.634757 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.634757 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.634757 (E_RNA) where: Base-Base interactions energy: -349.700 where: short stacking energy: -156.010 Base-Backbone interact. energy: -1.107 local terms energy: -182.827257 where: bonds (distance) C4'-P energy: -38.018 bonds (distance) P-C4' energy: -41.108 flat angles C4'-P-C4' energy: -37.779 flat angles P-C4'-P energy: -21.401 tors. eta vs tors. theta energy: -44.522 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 171 Temperature: 1.150000 Total energy: -527.724385 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.724385 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.724385 (E_RNA) where: Base-Base interactions energy: -328.746 where: short stacking energy: -152.191 Base-Backbone interact. energy: -0.032 local terms energy: -198.946481 where: bonds (distance) C4'-P energy: -41.261 bonds (distance) P-C4' energy: -32.523 flat angles C4'-P-C4' energy: -44.856 flat angles P-C4'-P energy: -30.898 tors. eta vs tors. theta energy: -49.408 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 171 Temperature: 1.200000 Total energy: -459.249635 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -459.249635 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -459.249635 (E_RNA) where: Base-Base interactions energy: -303.728 where: short stacking energy: -137.285 Base-Backbone interact. energy: 0.372 local terms energy: -155.892828 where: bonds (distance) C4'-P energy: -30.447 bonds (distance) P-C4' energy: -30.516 flat angles C4'-P-C4' energy: -34.137 flat angles P-C4'-P energy: -26.597 tors. eta vs tors. theta energy: -34.196 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 171 Temperature: 1.250000 Total energy: -369.634116 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -369.634116 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -369.634116 (E_RNA) where: Base-Base interactions energy: -224.527 where: short stacking energy: -103.190 Base-Backbone interact. energy: 0.267 local terms energy: -145.373513 where: bonds (distance) C4'-P energy: -38.343 bonds (distance) P-C4' energy: -33.256 flat angles C4'-P-C4' energy: -38.281 flat angles P-C4'-P energy: -21.144 tors. eta vs tors. theta energy: -14.350 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 171 Temperature: 1.300000 Total energy: -306.107091 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -306.107091 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -306.107091 (E_RNA) where: Base-Base interactions energy: -173.095 where: short stacking energy: -99.078 Base-Backbone interact. energy: 1.040 local terms energy: -134.052038 where: bonds (distance) C4'-P energy: -34.606 bonds (distance) P-C4' energy: -29.280 flat angles C4'-P-C4' energy: -32.175 flat angles P-C4'-P energy: -24.347 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: 10, replica: 10 ===================================== Write number: 171 Temperature: 1.350000 Total energy: -194.705936 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -194.705936 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -194.705936 (E_RNA) where: Base-Base interactions energy: -92.221 where: short stacking energy: -71.851 Base-Backbone interact. energy: 2.028 local terms energy: -104.513748 where: bonds (distance) C4'-P energy: -32.433 bonds (distance) P-C4' energy: -25.402 flat angles C4'-P-C4' energy: -24.694 flat angles P-C4'-P energy: -16.943 tors. eta vs tors. theta energy: -5.042 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: 3 ===================================== Write number: 172 Temperature: 0.900000 Total energy: -699.051267 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -699.051267 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -699.051267 (E_RNA) where: Base-Base interactions energy: -471.721 where: short stacking energy: -205.067 Base-Backbone interact. energy: -2.200 local terms energy: -225.130868 where: bonds (distance) C4'-P energy: -45.580 bonds (distance) P-C4' energy: -40.512 flat angles C4'-P-C4' energy: -44.957 flat angles P-C4'-P energy: -30.014 tors. eta vs tors. theta energy: -64.067 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 172 Temperature: 0.950000 Total energy: -687.552838 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -687.552838 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -687.552838 (E_RNA) where: Base-Base interactions energy: -463.298 where: short stacking energy: -194.800 Base-Backbone interact. energy: -0.731 local terms energy: -223.523952 where: bonds (distance) C4'-P energy: -41.947 bonds (distance) P-C4' energy: -47.039 flat angles C4'-P-C4' energy: -43.532 flat angles P-C4'-P energy: -29.727 tors. eta vs tors. theta energy: -61.279 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: 3, replica: 1 ===================================== Write number: 172 Temperature: 1.000000 Total energy: -633.581813 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -633.581813 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -633.581813 (E_RNA) where: Base-Base interactions energy: -442.438 where: short stacking energy: -169.040 Base-Backbone interact. energy: -1.119 local terms energy: -190.024967 where: bonds (distance) C4'-P energy: -41.016 bonds (distance) P-C4' energy: -39.170 flat angles C4'-P-C4' energy: -40.182 flat angles P-C4'-P energy: -29.075 tors. eta vs tors. theta energy: -40.582 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: 2 ===================================== Write number: 172 Temperature: 1.050000 Total energy: -609.485397 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.485397 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.485397 (E_RNA) where: Base-Base interactions energy: -406.285 where: short stacking energy: -184.462 Base-Backbone interact. energy: -0.085 local terms energy: -203.115476 where: bonds (distance) C4'-P energy: -37.934 bonds (distance) P-C4' energy: -37.110 flat angles C4'-P-C4' energy: -38.341 flat angles P-C4'-P energy: -26.349 tors. eta vs tors. theta energy: -63.381 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: 6 ===================================== Write number: 172 Temperature: 1.100000 Total energy: -532.743706 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.743706 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.743706 (E_RNA) where: Base-Base interactions energy: -354.341 where: short stacking energy: -162.372 Base-Backbone interact. energy: 0.099 local terms energy: -178.501815 where: bonds (distance) C4'-P energy: -28.636 bonds (distance) P-C4' energy: -41.361 flat angles C4'-P-C4' energy: -36.760 flat angles P-C4'-P energy: -25.173 tors. eta vs tors. theta energy: -46.572 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 172 Temperature: 1.150000 Total energy: -535.069646 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.069646 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.069646 (E_RNA) where: Base-Base interactions energy: -349.362 where: short stacking energy: -162.828 Base-Backbone interact. energy: -0.284 local terms energy: -185.423325 where: bonds (distance) C4'-P energy: -40.813 bonds (distance) P-C4' energy: -38.401 flat angles C4'-P-C4' energy: -40.543 flat angles P-C4'-P energy: -22.610 tors. eta vs tors. theta energy: -43.057 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 172 Temperature: 1.200000 Total energy: -473.827619 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -473.827619 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -473.827619 (E_RNA) where: Base-Base interactions energy: -305.214 where: short stacking energy: -158.475 Base-Backbone interact. energy: 1.717 local terms energy: -170.330460 where: bonds (distance) C4'-P energy: -27.208 bonds (distance) P-C4' energy: -39.095 flat angles C4'-P-C4' energy: -41.168 flat angles P-C4'-P energy: -21.716 tors. eta vs tors. theta energy: -41.143 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 172 Temperature: 1.250000 Total energy: -365.999869 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -365.999869 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -365.999869 (E_RNA) where: Base-Base interactions energy: -217.822 where: short stacking energy: -109.099 Base-Backbone interact. energy: -0.870 local terms energy: -147.307767 where: bonds (distance) C4'-P energy: -37.352 bonds (distance) P-C4' energy: -37.966 flat angles C4'-P-C4' energy: -37.793 flat angles P-C4'-P energy: -21.034 tors. eta vs tors. theta energy: -13.162 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: 9, replica: 9 ===================================== Write number: 172 Temperature: 1.300000 Total energy: -336.637960 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -336.637960 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -336.637960 (E_RNA) where: Base-Base interactions energy: -207.901 where: short stacking energy: -93.695 Base-Backbone interact. energy: -1.333 local terms energy: -127.404397 where: bonds (distance) C4'-P energy: -28.567 bonds (distance) P-C4' energy: -35.708 flat angles C4'-P-C4' energy: -42.746 flat angles P-C4'-P energy: -11.411 tors. eta vs tors. theta energy: -8.972 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: 10 ===================================== Write number: 172 Temperature: 1.350000 Total energy: -172.709050 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -172.709050 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -172.709050 (E_RNA) where: Base-Base interactions energy: -58.493 where: short stacking energy: -41.409 Base-Backbone interact. energy: 1.592 local terms energy: -115.807281 where: bonds (distance) C4'-P energy: -31.232 bonds (distance) P-C4' energy: -30.415 flat angles C4'-P-C4' energy: -38.809 flat angles P-C4'-P energy: -22.219 tors. eta vs tors. theta energy: 6.868 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: 3 ===================================== Write number: 173 Temperature: 0.900000 Total energy: -695.318127 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -695.318127 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -695.318127 (E_RNA) where: Base-Base interactions energy: -467.092 where: short stacking energy: -205.983 Base-Backbone interact. energy: -1.172 local terms energy: -227.054657 where: bonds (distance) C4'-P energy: -41.238 bonds (distance) P-C4' energy: -43.604 flat angles C4'-P-C4' energy: -46.817 flat angles P-C4'-P energy: -31.303 tors. eta vs tors. theta energy: -64.092 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 173 Temperature: 0.950000 Total energy: -683.233291 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -683.233291 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -683.233291 (E_RNA) where: Base-Base interactions energy: -465.168 where: short stacking energy: -208.440 Base-Backbone interact. energy: -0.378 local terms energy: -217.687899 where: bonds (distance) C4'-P energy: -35.625 bonds (distance) P-C4' energy: -37.197 flat angles C4'-P-C4' energy: -47.638 flat angles P-C4'-P energy: -26.566 tors. eta vs tors. theta energy: -70.661 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: 1 ===================================== Write number: 173 Temperature: 1.000000 Total energy: -634.135625 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -634.135625 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -634.135625 (E_RNA) where: Base-Base interactions energy: -449.490 where: short stacking energy: -181.352 Base-Backbone interact. energy: -1.221 local terms energy: -183.424785 where: bonds (distance) C4'-P energy: -38.220 bonds (distance) P-C4' energy: -35.057 flat angles C4'-P-C4' energy: -39.488 flat angles P-C4'-P energy: -26.821 tors. eta vs tors. theta energy: -43.838 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: 4, replica: 2 ===================================== Write number: 173 Temperature: 1.050000 Total energy: -613.195859 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -613.195859 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -613.195859 (E_RNA) where: Base-Base interactions energy: -414.158 where: short stacking energy: -176.208 Base-Backbone interact. energy: 2.021 local terms energy: -201.059686 where: bonds (distance) C4'-P energy: -34.758 bonds (distance) P-C4' energy: -38.498 flat angles C4'-P-C4' energy: -42.435 flat angles P-C4'-P energy: -28.617 tors. eta vs tors. theta energy: -56.752 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 173 Temperature: 1.100000 Total energy: -578.411990 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.411990 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.411990 (E_RNA) where: Base-Base interactions energy: -388.709 where: short stacking energy: -176.018 Base-Backbone interact. energy: -0.853 local terms energy: -188.850790 where: bonds (distance) C4'-P energy: -33.913 bonds (distance) P-C4' energy: -33.806 flat angles C4'-P-C4' energy: -42.473 flat angles P-C4'-P energy: -26.054 tors. eta vs tors. theta energy: -52.604 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: 4 ===================================== Write number: 173 Temperature: 1.150000 Total energy: -477.604980 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -477.604980 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -477.604980 (E_RNA) where: Base-Base interactions energy: -308.847 where: short stacking energy: -158.256 Base-Backbone interact. energy: -0.212 local terms energy: -168.545257 where: bonds (distance) C4'-P energy: -35.063 bonds (distance) P-C4' energy: -37.958 flat angles C4'-P-C4' energy: -34.203 flat angles P-C4'-P energy: -20.459 tors. eta vs tors. theta energy: -40.863 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 173 Temperature: 1.200000 Total energy: -466.844399 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -466.844399 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -466.844399 (E_RNA) where: Base-Base interactions energy: -302.577 where: short stacking energy: -140.545 Base-Backbone interact. energy: -0.441 local terms energy: -163.826183 where: bonds (distance) C4'-P energy: -29.367 bonds (distance) P-C4' energy: -41.662 flat angles C4'-P-C4' energy: -32.395 flat angles P-C4'-P energy: -26.622 tors. eta vs tors. theta energy: -33.780 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: 9 ===================================== Write number: 173 Temperature: 1.250000 Total energy: -368.084289 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -368.084289 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -368.084289 (E_RNA) where: Base-Base interactions energy: -236.207 where: short stacking energy: -117.356 Base-Backbone interact. energy: -1.549 local terms energy: -130.328732 where: bonds (distance) C4'-P energy: -29.055 bonds (distance) P-C4' energy: -34.322 flat angles C4'-P-C4' energy: -34.948 flat angles P-C4'-P energy: -11.833 tors. eta vs tors. theta energy: -20.171 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: 5 ===================================== Write number: 173 Temperature: 1.300000 Total energy: -364.996671 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -364.996671 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -364.996671 (E_RNA) where: Base-Base interactions energy: -233.331 where: short stacking energy: -96.292 Base-Backbone interact. energy: -0.734 local terms energy: -130.932628 where: bonds (distance) C4'-P energy: -28.421 bonds (distance) P-C4' energy: -38.038 flat angles C4'-P-C4' energy: -34.946 flat angles P-C4'-P energy: -17.099 tors. eta vs tors. theta energy: -12.428 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 173 Temperature: 1.350000 Total energy: -185.066258 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -185.066258 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -185.066258 (E_RNA) where: Base-Base interactions energy: -67.303 where: short stacking energy: -51.933 Base-Backbone interact. energy: -0.564 local terms energy: -117.199751 where: bonds (distance) C4'-P energy: -31.040 bonds (distance) P-C4' energy: -31.236 flat angles C4'-P-C4' energy: -31.502 flat angles P-C4'-P energy: -21.755 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: 1, replica: 3 ===================================== Write number: 174 Temperature: 0.900000 Total energy: -698.282688 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -698.282688 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -698.282688 (E_RNA) where: Base-Base interactions energy: -484.880 where: short stacking energy: -211.923 Base-Backbone interact. energy: 1.422 local terms energy: -214.824346 where: bonds (distance) C4'-P energy: -42.739 bonds (distance) P-C4' energy: -32.897 flat angles C4'-P-C4' energy: -45.870 flat angles P-C4'-P energy: -29.500 tors. eta vs tors. theta energy: -63.818 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 174 Temperature: 0.950000 Total energy: -675.999465 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -675.999465 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -675.999465 (E_RNA) where: Base-Base interactions energy: -466.112 where: short stacking energy: -192.319 Base-Backbone interact. energy: -0.388 local terms energy: -209.499934 where: bonds (distance) C4'-P energy: -35.325 bonds (distance) P-C4' energy: -37.980 flat angles C4'-P-C4' energy: -43.346 flat angles P-C4'-P energy: -35.253 tors. eta vs tors. theta energy: -57.596 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: 3, replica: 2 ===================================== Write number: 174 Temperature: 1.000000 Total energy: -630.582559 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -630.582559 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -630.582559 (E_RNA) where: Base-Base interactions energy: -410.634 where: short stacking energy: -188.999 Base-Backbone interact. energy: -1.172 local terms energy: -218.776775 where: bonds (distance) C4'-P energy: -42.785 bonds (distance) P-C4' energy: -39.164 flat angles C4'-P-C4' energy: -43.848 flat angles P-C4'-P energy: -29.358 tors. eta vs tors. theta energy: -63.622 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: 1 ===================================== Write number: 174 Temperature: 1.050000 Total energy: -609.865758 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.865758 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.865758 (E_RNA) where: Base-Base interactions energy: -422.472 where: short stacking energy: -168.820 Base-Backbone interact. energy: -0.664 local terms energy: -186.729750 where: bonds (distance) C4'-P energy: -28.761 bonds (distance) P-C4' energy: -42.346 flat angles C4'-P-C4' energy: -49.613 flat angles P-C4'-P energy: -21.221 tors. eta vs tors. theta energy: -44.790 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 174 Temperature: 1.100000 Total energy: -575.123580 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.123580 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.123580 (E_RNA) where: Base-Base interactions energy: -380.753 where: short stacking energy: -168.677 Base-Backbone interact. energy: -1.293 local terms energy: -193.077867 where: bonds (distance) C4'-P energy: -36.999 bonds (distance) P-C4' energy: -33.423 flat angles C4'-P-C4' energy: -42.276 flat angles P-C4'-P energy: -30.238 tors. eta vs tors. theta energy: -50.141 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 174 Temperature: 1.150000 Total energy: -493.724666 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -493.724666 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.724666 (E_RNA) where: Base-Base interactions energy: -320.453 where: short stacking energy: -144.447 Base-Backbone interact. energy: -2.215 local terms energy: -171.057363 where: bonds (distance) C4'-P energy: -31.138 bonds (distance) P-C4' energy: -37.476 flat angles C4'-P-C4' energy: -41.067 flat angles P-C4'-P energy: -24.736 tors. eta vs tors. theta energy: -36.641 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: 7, replica: 8 ===================================== Write number: 174 Temperature: 1.200000 Total energy: -464.242797 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -464.242797 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -464.242797 (E_RNA) where: Base-Base interactions energy: -285.931 where: short stacking energy: -128.313 Base-Backbone interact. energy: -1.413 local terms energy: -176.898108 where: bonds (distance) C4'-P energy: -36.897 bonds (distance) P-C4' energy: -40.890 flat angles C4'-P-C4' energy: -40.029 flat angles P-C4'-P energy: -22.515 tors. eta vs tors. theta energy: -36.567 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: 9 ===================================== Write number: 174 Temperature: 1.250000 Total energy: -382.647023 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -382.647023 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -382.647023 (E_RNA) where: Base-Base interactions energy: -240.752 where: short stacking energy: -103.705 Base-Backbone interact. energy: -1.060 local terms energy: -140.834901 where: bonds (distance) C4'-P energy: -37.461 bonds (distance) P-C4' energy: -35.253 flat angles C4'-P-C4' energy: -39.202 flat angles P-C4'-P energy: -22.575 tors. eta vs tors. theta energy: -6.344 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 174 Temperature: 1.300000 Total energy: -343.506100 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -343.506100 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -343.506100 (E_RNA) where: Base-Base interactions energy: -212.758 where: short stacking energy: -105.168 Base-Backbone interact. energy: -1.689 local terms energy: -129.059143 where: bonds (distance) C4'-P energy: -32.037 bonds (distance) P-C4' energy: -32.155 flat angles C4'-P-C4' energy: -38.124 flat angles P-C4'-P energy: -12.272 tors. eta vs tors. theta energy: -14.472 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: 10 ===================================== Write number: 174 Temperature: 1.350000 Total energy: -168.987491 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -168.987491 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -168.987491 (E_RNA) where: Base-Base interactions energy: -70.829 where: short stacking energy: -35.648 Base-Backbone interact. energy: -1.236 local terms energy: -96.923202 where: bonds (distance) C4'-P energy: -35.128 bonds (distance) P-C4' energy: -42.536 flat angles C4'-P-C4' energy: -22.037 flat angles P-C4'-P energy: -15.237 tors. eta vs tors. theta energy: 18.015 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: 3 ===================================== Write number: 175 Temperature: 0.900000 Total energy: -703.723517 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -703.723517 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -703.723517 (E_RNA) where: Base-Base interactions energy: -488.975 where: short stacking energy: -195.553 Base-Backbone interact. energy: -1.035 local terms energy: -213.713613 where: bonds (distance) C4'-P energy: -34.168 bonds (distance) P-C4' energy: -37.035 flat angles C4'-P-C4' energy: -46.153 flat angles P-C4'-P energy: -32.326 tors. eta vs tors. theta energy: -64.032 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: 7 ===================================== Write number: 175 Temperature: 0.950000 Total energy: -672.592799 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -672.592799 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -672.592799 (E_RNA) where: Base-Base interactions energy: -462.745 where: short stacking energy: -201.805 Base-Backbone interact. energy: -0.189 local terms energy: -209.658642 where: bonds (distance) C4'-P energy: -37.812 bonds (distance) P-C4' energy: -30.800 flat angles C4'-P-C4' energy: -48.175 flat angles P-C4'-P energy: -29.511 tors. eta vs tors. theta energy: -63.361 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 175 Temperature: 1.000000 Total energy: -637.961458 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -637.961458 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -637.961458 (E_RNA) where: Base-Base interactions energy: -427.728 where: short stacking energy: -188.105 Base-Backbone interact. energy: -0.952 local terms energy: -209.282200 where: bonds (distance) C4'-P energy: -29.643 bonds (distance) P-C4' energy: -37.052 flat angles C4'-P-C4' energy: -41.642 flat angles P-C4'-P energy: -37.422 tors. eta vs tors. theta energy: -63.522 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: 1 ===================================== Write number: 175 Temperature: 1.050000 Total energy: -590.144953 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.144953 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.144953 (E_RNA) where: Base-Base interactions energy: -410.322 where: short stacking energy: -159.519 Base-Backbone interact. energy: -0.289 local terms energy: -179.533574 where: bonds (distance) C4'-P energy: -38.662 bonds (distance) P-C4' energy: -40.481 flat angles C4'-P-C4' energy: -37.487 flat angles P-C4'-P energy: -24.066 tors. eta vs tors. theta energy: -38.838 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: 6 ===================================== Write number: 175 Temperature: 1.100000 Total energy: -554.821842 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.821842 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.821842 (E_RNA) where: Base-Base interactions energy: -362.389 where: short stacking energy: -154.929 Base-Backbone interact. energy: -0.752 local terms energy: -191.680637 where: bonds (distance) C4'-P energy: -30.635 bonds (distance) P-C4' energy: -46.649 flat angles C4'-P-C4' energy: -39.345 flat angles P-C4'-P energy: -27.554 tors. eta vs tors. theta energy: -47.499 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 175 Temperature: 1.150000 Total energy: -548.950963 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.950963 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.950963 (E_RNA) where: Base-Base interactions energy: -356.515 where: short stacking energy: -163.075 Base-Backbone interact. energy: -0.872 local terms energy: -191.563165 where: bonds (distance) C4'-P energy: -39.333 bonds (distance) P-C4' energy: -39.207 flat angles C4'-P-C4' energy: -36.664 flat angles P-C4'-P energy: -28.799 tors. eta vs tors. theta energy: -47.560 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 175 Temperature: 1.200000 Total energy: -464.497897 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -464.497897 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -464.497897 (E_RNA) where: Base-Base interactions energy: -289.252 where: short stacking energy: -155.051 Base-Backbone interact. energy: -0.426 local terms energy: -174.819674 where: bonds (distance) C4'-P energy: -35.845 bonds (distance) P-C4' energy: -39.489 flat angles C4'-P-C4' energy: -35.096 flat angles P-C4'-P energy: -22.452 tors. eta vs tors. theta energy: -41.937 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: 8, replica: 9 ===================================== Write number: 175 Temperature: 1.250000 Total energy: -370.997093 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -370.997093 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -370.997093 (E_RNA) where: Base-Base interactions energy: -232.359 where: short stacking energy: -103.002 Base-Backbone interact. energy: -1.481 local terms energy: -137.157487 where: bonds (distance) C4'-P energy: -24.578 bonds (distance) P-C4' energy: -34.616 flat angles C4'-P-C4' energy: -30.174 flat angles P-C4'-P energy: -23.677 tors. eta vs tors. theta energy: -24.113 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: 9, replica: 5 ===================================== Write number: 175 Temperature: 1.300000 Total energy: -369.376707 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -369.376707 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -369.376707 (E_RNA) where: Base-Base interactions energy: -230.364 where: short stacking energy: -93.973 Base-Backbone interact. energy: -1.203 local terms energy: -137.810109 where: bonds (distance) C4'-P energy: -28.416 bonds (distance) P-C4' energy: -35.908 flat angles C4'-P-C4' energy: -30.683 flat angles P-C4'-P energy: -31.739 tors. eta vs tors. theta energy: -11.064 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 175 Temperature: 1.350000 Total energy: -204.144333 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -204.144333 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -204.144333 (E_RNA) where: Base-Base interactions energy: -80.079 where: short stacking energy: -73.255 Base-Backbone interact. energy: -1.131 local terms energy: -122.933983 where: bonds (distance) C4'-P energy: -23.138 bonds (distance) P-C4' energy: -35.175 flat angles C4'-P-C4' energy: -29.407 flat angles P-C4'-P energy: -25.966 tors. eta vs tors. theta energy: -9.249 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 176 Temperature: 0.900000 Total energy: -699.256328 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -699.256328 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -699.256328 (E_RNA) where: Base-Base interactions energy: -474.077 where: short stacking energy: -196.198 Base-Backbone interact. energy: -1.255 local terms energy: -223.924961 where: bonds (distance) C4'-P energy: -41.698 bonds (distance) P-C4' energy: -39.526 flat angles C4'-P-C4' energy: -45.248 flat angles P-C4'-P energy: -35.163 tors. eta vs tors. theta energy: -62.289 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 176 Temperature: 0.950000 Total energy: -683.070304 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -683.070304 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -683.070304 (E_RNA) where: Base-Base interactions energy: -462.899 where: short stacking energy: -204.315 Base-Backbone interact. energy: 0.688 local terms energy: -220.859649 where: bonds (distance) C4'-P energy: -40.492 bonds (distance) P-C4' energy: -40.601 flat angles C4'-P-C4' energy: -47.430 flat angles P-C4'-P energy: -29.549 tors. eta vs tors. theta energy: -62.787 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: 2 ===================================== Write number: 176 Temperature: 1.000000 Total energy: -637.350688 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -637.350688 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -637.350688 (E_RNA) where: Base-Base interactions energy: -413.936 where: short stacking energy: -184.236 Base-Backbone interact. energy: -0.318 local terms energy: -223.096836 where: bonds (distance) C4'-P energy: -43.722 bonds (distance) P-C4' energy: -38.477 flat angles C4'-P-C4' energy: -43.686 flat angles P-C4'-P energy: -33.034 tors. eta vs tors. theta energy: -64.178 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 176 Temperature: 1.050000 Total energy: -600.169264 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.169264 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.169264 (E_RNA) where: Base-Base interactions energy: -411.569 where: short stacking energy: -170.711 Base-Backbone interact. energy: -0.333 local terms energy: -188.267439 where: bonds (distance) C4'-P energy: -45.460 bonds (distance) P-C4' energy: -32.429 flat angles C4'-P-C4' energy: -38.866 flat angles P-C4'-P energy: -25.802 tors. eta vs tors. theta energy: -45.710 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 176 Temperature: 1.100000 Total energy: -556.431538 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.431538 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.431538 (E_RNA) where: Base-Base interactions energy: -375.569 where: short stacking energy: -163.523 Base-Backbone interact. energy: -0.579 local terms energy: -180.283004 where: bonds (distance) C4'-P energy: -36.112 bonds (distance) P-C4' energy: -35.606 flat angles C4'-P-C4' energy: -39.634 flat angles P-C4'-P energy: -24.736 tors. eta vs tors. theta energy: -44.195 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 176 Temperature: 1.150000 Total energy: -557.093697 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.093697 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.093697 (E_RNA) where: Base-Base interactions energy: -369.660 where: short stacking energy: -168.482 Base-Backbone interact. energy: -1.130 local terms energy: -186.304503 where: bonds (distance) C4'-P energy: -28.021 bonds (distance) P-C4' energy: -38.428 flat angles C4'-P-C4' energy: -42.146 flat angles P-C4'-P energy: -27.432 tors. eta vs tors. theta energy: -50.277 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: 8 ===================================== Write number: 176 Temperature: 1.200000 Total energy: -466.541640 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -466.541640 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -466.541640 (E_RNA) where: Base-Base interactions energy: -294.203 where: short stacking energy: -137.433 Base-Backbone interact. energy: 0.449 local terms energy: -172.787066 where: bonds (distance) C4'-P energy: -30.924 bonds (distance) P-C4' energy: -44.012 flat angles C4'-P-C4' energy: -38.518 flat angles P-C4'-P energy: -23.677 tors. eta vs tors. theta energy: -35.657 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: 8, replica: 9 ===================================== Write number: 176 Temperature: 1.250000 Total energy: -369.667701 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -369.667701 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -369.667701 (E_RNA) where: Base-Base interactions energy: -237.656 where: short stacking energy: -109.472 Base-Backbone interact. energy: -0.758 local terms energy: -131.253334 where: bonds (distance) C4'-P energy: -33.089 bonds (distance) P-C4' energy: -33.638 flat angles C4'-P-C4' energy: -31.344 flat angles P-C4'-P energy: -13.846 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: 9, replica: 5 ===================================== Write number: 176 Temperature: 1.300000 Total energy: -373.992211 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -373.992211 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -373.992211 (E_RNA) where: Base-Base interactions energy: -229.815 where: short stacking energy: -105.917 Base-Backbone interact. energy: -0.298 local terms energy: -143.879544 where: bonds (distance) C4'-P energy: -31.866 bonds (distance) P-C4' energy: -41.141 flat angles C4'-P-C4' energy: -27.994 flat angles P-C4'-P energy: -19.773 tors. eta vs tors. theta energy: -23.106 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: 10, replica: 10 ===================================== Write number: 176 Temperature: 1.350000 Total energy: -225.150598 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -225.150598 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -225.150598 (E_RNA) where: Base-Base interactions energy: -98.724 where: short stacking energy: -47.078 Base-Backbone interact. energy: -0.812 local terms energy: -125.614670 where: bonds (distance) C4'-P energy: -32.481 bonds (distance) P-C4' energy: -37.410 flat angles C4'-P-C4' energy: -30.940 flat angles P-C4'-P energy: -31.514 tors. eta vs tors. theta energy: 6.731 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: 177 Temperature: 0.900000 Total energy: -702.020726 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -702.020726 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -702.020726 (E_RNA) where: Base-Base interactions energy: -492.425 where: short stacking energy: -201.830 Base-Backbone interact. energy: -1.239 local terms energy: -208.356495 where: bonds (distance) C4'-P energy: -42.319 bonds (distance) P-C4' energy: -40.875 flat angles C4'-P-C4' energy: -42.979 flat angles P-C4'-P energy: -24.262 tors. eta vs tors. theta energy: -57.922 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: 7 ===================================== Write number: 177 Temperature: 0.950000 Total energy: -689.913183 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -689.913183 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -689.913183 (E_RNA) where: Base-Base interactions energy: -458.048 where: short stacking energy: -196.629 Base-Backbone interact. energy: -0.217 local terms energy: -231.648309 where: bonds (distance) C4'-P energy: -40.512 bonds (distance) P-C4' energy: -40.638 flat angles C4'-P-C4' energy: -49.527 flat angles P-C4'-P energy: -33.024 tors. eta vs tors. theta energy: -67.948 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 177 Temperature: 1.000000 Total energy: -633.057111 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -633.057111 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -633.057111 (E_RNA) where: Base-Base interactions energy: -415.112 where: short stacking energy: -185.641 Base-Backbone interact. energy: -0.273 local terms energy: -217.672449 where: bonds (distance) C4'-P energy: -47.157 bonds (distance) P-C4' energy: -34.708 flat angles C4'-P-C4' energy: -43.448 flat angles P-C4'-P energy: -32.279 tors. eta vs tors. theta energy: -60.080 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 177 Temperature: 1.050000 Total energy: -581.744780 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.744780 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.744780 (E_RNA) where: Base-Base interactions energy: -404.069 where: short stacking energy: -157.103 Base-Backbone interact. energy: -1.229 local terms energy: -176.447190 where: bonds (distance) C4'-P energy: -33.687 bonds (distance) P-C4' energy: -34.334 flat angles C4'-P-C4' energy: -41.298 flat angles P-C4'-P energy: -24.025 tors. eta vs tors. theta energy: -43.103 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 177 Temperature: 1.100000 Total energy: -542.876540 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.876540 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.876540 (E_RNA) where: Base-Base interactions energy: -342.185 where: short stacking energy: -157.532 Base-Backbone interact. energy: 2.117 local terms energy: -202.808631 where: bonds (distance) C4'-P energy: -43.502 bonds (distance) P-C4' energy: -41.132 flat angles C4'-P-C4' energy: -42.205 flat angles P-C4'-P energy: -26.474 tors. eta vs tors. theta energy: -49.495 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 177 Temperature: 1.150000 Total energy: -563.416703 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.416703 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.416703 (E_RNA) where: Base-Base interactions energy: -386.414 where: short stacking energy: -149.568 Base-Backbone interact. energy: -1.405 local terms energy: -175.597283 where: bonds (distance) C4'-P energy: -29.312 bonds (distance) P-C4' energy: -39.908 flat angles C4'-P-C4' energy: -43.471 flat angles P-C4'-P energy: -20.627 tors. eta vs tors. theta energy: -42.280 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: 7, replica: 8 ===================================== Write number: 177 Temperature: 1.200000 Total energy: -458.193082 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -458.193082 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -458.193082 (E_RNA) where: Base-Base interactions energy: -273.359 where: short stacking energy: -137.678 Base-Backbone interact. energy: 1.717 local terms energy: -186.550443 where: bonds (distance) C4'-P energy: -34.641 bonds (distance) P-C4' energy: -39.546 flat angles C4'-P-C4' energy: -47.235 flat angles P-C4'-P energy: -29.420 tors. eta vs tors. theta energy: -35.708 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 177 Temperature: 1.250000 Total energy: -375.299051 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -375.299051 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -375.299051 (E_RNA) where: Base-Base interactions energy: -216.783 where: short stacking energy: -108.574 Base-Backbone interact. energy: -1.075 local terms energy: -157.441365 where: bonds (distance) C4'-P energy: -44.371 bonds (distance) P-C4' energy: -36.097 flat angles C4'-P-C4' energy: -36.193 flat angles P-C4'-P energy: -13.644 tors. eta vs tors. theta energy: -27.136 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: 5 ===================================== Write number: 177 Temperature: 1.300000 Total energy: -386.128362 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -386.128362 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -386.128362 (E_RNA) where: Base-Base interactions energy: -238.107 where: short stacking energy: -109.711 Base-Backbone interact. energy: 0.177 local terms energy: -148.198173 where: bonds (distance) C4'-P energy: -36.938 bonds (distance) P-C4' energy: -41.571 flat angles C4'-P-C4' energy: -30.790 flat angles P-C4'-P energy: -22.570 tors. eta vs tors. theta energy: -16.328 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 177 Temperature: 1.350000 Total energy: -209.915887 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -209.915887 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -209.915887 (E_RNA) where: Base-Base interactions energy: -96.104 where: short stacking energy: -44.933 Base-Backbone interact. energy: -0.575 local terms energy: -113.236861 where: bonds (distance) C4'-P energy: -32.663 bonds (distance) P-C4' energy: -32.273 flat angles C4'-P-C4' energy: -30.943 flat angles P-C4'-P energy: -17.815 tors. eta vs tors. theta energy: 0.456 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: 7 ===================================== Write number: 178 Temperature: 0.900000 Total energy: -715.120816 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -715.120816 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -715.120816 (E_RNA) where: Base-Base interactions energy: -473.176 where: short stacking energy: -208.632 Base-Backbone interact. energy: -0.085 local terms energy: -241.859209 where: bonds (distance) C4'-P energy: -44.523 bonds (distance) P-C4' energy: -48.650 flat angles C4'-P-C4' energy: -50.683 flat angles P-C4'-P energy: -29.986 tors. eta vs tors. theta energy: -68.018 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: 178 Temperature: 0.950000 Total energy: -689.154797 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -689.154797 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -689.154797 (E_RNA) where: Base-Base interactions energy: -468.658 where: short stacking energy: -196.039 Base-Backbone interact. energy: -0.696 local terms energy: -219.800784 where: bonds (distance) C4'-P energy: -41.965 bonds (distance) P-C4' energy: -36.962 flat angles C4'-P-C4' energy: -45.709 flat angles P-C4'-P energy: -34.565 tors. eta vs tors. theta energy: -60.600 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: 2 ===================================== Write number: 178 Temperature: 1.000000 Total energy: -637.072824 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -637.072824 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -637.072824 (E_RNA) where: Base-Base interactions energy: -420.742 where: short stacking energy: -187.541 Base-Backbone interact. energy: 0.550 local terms energy: -216.881056 where: bonds (distance) C4'-P energy: -42.205 bonds (distance) P-C4' energy: -37.584 flat angles C4'-P-C4' energy: -42.552 flat angles P-C4'-P energy: -32.703 tors. eta vs tors. theta energy: -61.837 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 178 Temperature: 1.050000 Total energy: -587.633397 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.633397 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.633397 (E_RNA) where: Base-Base interactions energy: -399.696 where: short stacking energy: -170.864 Base-Backbone interact. energy: 1.345 local terms energy: -189.282183 where: bonds (distance) C4'-P energy: -31.907 bonds (distance) P-C4' energy: -42.462 flat angles C4'-P-C4' energy: -41.538 flat angles P-C4'-P energy: -27.474 tors. eta vs tors. theta energy: -45.902 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: 5, replica: 4 ===================================== Write number: 178 Temperature: 1.100000 Total energy: -565.723152 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.723152 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.723152 (E_RNA) where: Base-Base interactions energy: -376.730 where: short stacking energy: -166.972 Base-Backbone interact. energy: 1.778 local terms energy: -190.771529 where: bonds (distance) C4'-P energy: -37.896 bonds (distance) P-C4' energy: -35.325 flat angles C4'-P-C4' energy: -44.151 flat angles P-C4'-P energy: -27.051 tors. eta vs tors. theta energy: -46.348 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 178 Temperature: 1.150000 Total energy: -552.722164 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.722164 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.722164 (E_RNA) where: Base-Base interactions energy: -370.410 where: short stacking energy: -168.167 Base-Backbone interact. energy: -0.347 local terms energy: -181.965268 where: bonds (distance) C4'-P energy: -30.457 bonds (distance) P-C4' energy: -35.815 flat angles C4'-P-C4' energy: -37.704 flat angles P-C4'-P energy: -28.613 tors. eta vs tors. theta energy: -49.376 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: 8 ===================================== Write number: 178 Temperature: 1.200000 Total energy: -445.979736 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -445.979736 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -445.979736 (E_RNA) where: Base-Base interactions energy: -291.681 where: short stacking energy: -123.658 Base-Backbone interact. energy: -1.244 local terms energy: -153.055616 where: bonds (distance) C4'-P energy: -33.365 bonds (distance) P-C4' energy: -37.125 flat angles C4'-P-C4' energy: -31.165 flat angles P-C4'-P energy: -21.170 tors. eta vs tors. theta energy: -30.230 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 178 Temperature: 1.250000 Total energy: -324.618238 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -324.618238 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -324.618238 (E_RNA) where: Base-Base interactions energy: -200.308 where: short stacking energy: -93.320 Base-Backbone interact. energy: -1.073 local terms energy: -123.237490 where: bonds (distance) C4'-P energy: -27.355 bonds (distance) P-C4' energy: -32.041 flat angles C4'-P-C4' energy: -30.001 flat angles P-C4'-P energy: -13.806 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: 9, replica: 5 ===================================== Write number: 178 Temperature: 1.300000 Total energy: -348.260347 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -348.260347 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -348.260347 (E_RNA) where: Base-Base interactions energy: -217.488 where: short stacking energy: -101.082 Base-Backbone interact. energy: 0.139 local terms energy: -130.911822 where: bonds (distance) C4'-P energy: -33.018 bonds (distance) P-C4' energy: -39.023 flat angles C4'-P-C4' energy: -32.054 flat angles P-C4'-P energy: -19.697 tors. eta vs tors. theta energy: -7.120 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 178 Temperature: 1.350000 Total energy: -169.602684 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -169.602684 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -169.602684 (E_RNA) where: Base-Base interactions energy: -61.500 where: short stacking energy: -46.576 Base-Backbone interact. energy: -1.255 local terms energy: -106.848337 where: bonds (distance) C4'-P energy: -27.560 bonds (distance) P-C4' energy: -38.151 flat angles C4'-P-C4' energy: -28.802 flat angles P-C4'-P energy: -20.294 tors. eta vs tors. theta energy: 7.959 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: 7 ===================================== Write number: 179 Temperature: 0.900000 Total energy: -706.210552 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -706.210552 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -706.210552 (E_RNA) where: Base-Base interactions energy: -485.821 where: short stacking energy: -216.560 Base-Backbone interact. energy: -0.109 local terms energy: -220.280526 where: bonds (distance) C4'-P energy: -41.599 bonds (distance) P-C4' energy: -29.343 flat angles C4'-P-C4' energy: -48.367 flat angles P-C4'-P energy: -33.954 tors. eta vs tors. theta energy: -67.018 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 179 Temperature: 0.950000 Total energy: -699.026654 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -699.026654 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -699.026654 (E_RNA) where: Base-Base interactions energy: -466.569 where: short stacking energy: -199.667 Base-Backbone interact. energy: 0.225 local terms energy: -232.682153 where: bonds (distance) C4'-P energy: -40.665 bonds (distance) P-C4' energy: -43.967 flat angles C4'-P-C4' energy: -47.899 flat angles P-C4'-P energy: -32.066 tors. eta vs tors. theta energy: -68.086 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 179 Temperature: 1.000000 Total energy: -630.175302 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -630.175302 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -630.175302 (E_RNA) where: Base-Base interactions energy: -424.582 where: short stacking energy: -186.551 Base-Backbone interact. energy: 1.215 local terms energy: -206.808727 where: bonds (distance) C4'-P energy: -45.029 bonds (distance) P-C4' energy: -38.741 flat angles C4'-P-C4' energy: -32.555 flat angles P-C4'-P energy: -28.068 tors. eta vs tors. theta energy: -62.415 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: 1 ===================================== Write number: 179 Temperature: 1.050000 Total energy: -603.045275 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.045275 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.045275 (E_RNA) where: Base-Base interactions energy: -401.490 where: short stacking energy: -168.910 Base-Backbone interact. energy: -0.984 local terms energy: -200.571389 where: bonds (distance) C4'-P energy: -39.256 bonds (distance) P-C4' energy: -39.799 flat angles C4'-P-C4' energy: -47.732 flat angles P-C4'-P energy: -31.940 tors. eta vs tors. theta energy: -41.844 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 179 Temperature: 1.100000 Total energy: -560.675757 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.675757 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.675757 (E_RNA) where: Base-Base interactions energy: -362.683 where: short stacking energy: -171.825 Base-Backbone interact. energy: -0.353 local terms energy: -197.639928 where: bonds (distance) C4'-P energy: -37.375 bonds (distance) P-C4' energy: -37.478 flat angles C4'-P-C4' energy: -43.463 flat angles P-C4'-P energy: -28.200 tors. eta vs tors. theta energy: -51.124 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 179 Temperature: 1.150000 Total energy: -540.632706 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.632706 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.632706 (E_RNA) where: Base-Base interactions energy: -365.141 where: short stacking energy: -159.597 Base-Backbone interact. energy: -0.335 local terms energy: -175.156813 where: bonds (distance) C4'-P energy: -35.697 bonds (distance) P-C4' energy: -41.448 flat angles C4'-P-C4' energy: -39.158 flat angles P-C4'-P energy: -18.081 tors. eta vs tors. theta energy: -40.773 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: 179 Temperature: 1.200000 Total energy: -488.210436 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -488.210436 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -488.210436 (E_RNA) where: Base-Base interactions energy: -308.646 where: short stacking energy: -146.403 Base-Backbone interact. energy: -0.185 local terms energy: -179.379534 where: bonds (distance) C4'-P energy: -35.323 bonds (distance) P-C4' energy: -36.000 flat angles C4'-P-C4' energy: -36.176 flat angles P-C4'-P energy: -30.319 tors. eta vs tors. theta energy: -41.562 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 179 Temperature: 1.250000 Total energy: -328.723044 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -328.723044 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -328.723044 (E_RNA) where: Base-Base interactions energy: -208.862 where: short stacking energy: -88.987 Base-Backbone interact. energy: 2.876 local terms energy: -122.736922 where: bonds (distance) C4'-P energy: -34.689 bonds (distance) P-C4' energy: -38.097 flat angles C4'-P-C4' energy: -22.694 flat angles P-C4'-P energy: -19.766 tors. eta vs tors. theta energy: -7.490 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: 9 ===================================== Write number: 179 Temperature: 1.300000 Total energy: -318.636894 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -318.636894 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -318.636894 (E_RNA) where: Base-Base interactions energy: -187.703 where: short stacking energy: -80.751 Base-Backbone interact. energy: -1.142 local terms energy: -129.791240 where: bonds (distance) C4'-P energy: -38.670 bonds (distance) P-C4' energy: -34.423 flat angles C4'-P-C4' energy: -22.350 flat angles P-C4'-P energy: -21.539 tors. eta vs tors. theta energy: -12.809 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: 10, replica: 10 ===================================== Write number: 179 Temperature: 1.350000 Total energy: -192.052696 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -192.052696 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -192.052696 (E_RNA) where: Base-Base interactions energy: -74.312 where: short stacking energy: -70.993 Base-Backbone interact. energy: -0.604 local terms energy: -117.136922 where: bonds (distance) C4'-P energy: -39.329 bonds (distance) P-C4' energy: -36.903 flat angles C4'-P-C4' energy: -32.395 flat angles P-C4'-P energy: -0.700 tors. eta vs tors. theta energy: -7.811 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: 1, replica: 7 ===================================== Write number: 180 Temperature: 0.900000 Total energy: -702.046364 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -702.046364 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -702.046364 (E_RNA) where: Base-Base interactions energy: -471.755 where: short stacking energy: -204.585 Base-Backbone interact. energy: -0.130 local terms energy: -230.161242 where: bonds (distance) C4'-P energy: -46.557 bonds (distance) P-C4' energy: -43.828 flat angles C4'-P-C4' energy: -42.618 flat angles P-C4'-P energy: -28.914 tors. eta vs tors. theta energy: -68.245 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 180 Temperature: 0.950000 Total energy: -691.269104 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -691.269104 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -691.269104 (E_RNA) where: Base-Base interactions energy: -462.863 where: short stacking energy: -194.962 Base-Backbone interact. energy: -0.916 local terms energy: -227.490085 where: bonds (distance) C4'-P energy: -42.927 bonds (distance) P-C4' energy: -40.546 flat angles C4'-P-C4' energy: -50.591 flat angles P-C4'-P energy: -30.392 tors. eta vs tors. theta energy: -63.034 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 180 Temperature: 1.000000 Total energy: -644.079290 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -644.079290 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -644.079290 (E_RNA) where: Base-Base interactions energy: -433.790 where: short stacking energy: -183.539 Base-Backbone interact. energy: -0.358 local terms energy: -209.931627 where: bonds (distance) C4'-P energy: -37.186 bonds (distance) P-C4' energy: -37.963 flat angles C4'-P-C4' energy: -42.363 flat angles P-C4'-P energy: -30.713 tors. eta vs tors. theta energy: -61.707 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 180 Temperature: 1.050000 Total energy: -615.432534 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -615.432534 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -615.432534 (E_RNA) where: Base-Base interactions energy: -430.332 where: short stacking energy: -186.049 Base-Backbone interact. energy: 1.323 local terms energy: -186.423157 where: bonds (distance) C4'-P energy: -31.185 bonds (distance) P-C4' energy: -32.808 flat angles C4'-P-C4' energy: -37.411 flat angles P-C4'-P energy: -34.676 tors. eta vs tors. theta energy: -50.343 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 180 Temperature: 1.100000 Total energy: -548.753275 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.753275 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.753275 (E_RNA) where: Base-Base interactions energy: -361.185 where: short stacking energy: -153.918 Base-Backbone interact. energy: -0.223 local terms energy: -187.345084 where: bonds (distance) C4'-P energy: -46.984 bonds (distance) P-C4' energy: -29.714 flat angles C4'-P-C4' energy: -37.648 flat angles P-C4'-P energy: -22.866 tors. eta vs tors. theta energy: -50.134 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 180 Temperature: 1.150000 Total energy: -539.559968 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.559968 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.559968 (E_RNA) where: Base-Base interactions energy: -367.827 where: short stacking energy: -161.334 Base-Backbone interact. energy: 0.934 local terms energy: -172.667162 where: bonds (distance) C4'-P energy: -30.885 bonds (distance) P-C4' energy: -37.306 flat angles C4'-P-C4' energy: -39.693 flat angles P-C4'-P energy: -18.616 tors. eta vs tors. theta energy: -46.167 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: 7, replica: 8 ===================================== Write number: 180 Temperature: 1.200000 Total energy: -469.793747 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -469.793747 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -469.793747 (E_RNA) where: Base-Base interactions energy: -299.177 where: short stacking energy: -136.159 Base-Backbone interact. energy: 0.441 local terms energy: -171.057698 where: bonds (distance) C4'-P energy: -27.293 bonds (distance) P-C4' energy: -43.523 flat angles C4'-P-C4' energy: -41.904 flat angles P-C4'-P energy: -17.614 tors. eta vs tors. theta energy: -40.725 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: 8, replica: 5 ===================================== Write number: 180 Temperature: 1.250000 Total energy: -364.423556 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -364.423556 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -364.423556 (E_RNA) where: Base-Base interactions energy: -218.217 where: short stacking energy: -107.061 Base-Backbone interact. energy: -0.941 local terms energy: -145.266244 where: bonds (distance) C4'-P energy: -38.864 bonds (distance) P-C4' energy: -31.304 flat angles C4'-P-C4' energy: -35.370 flat angles P-C4'-P energy: -12.047 tors. eta vs tors. theta energy: -27.680 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: 9, replica: 9 ===================================== Write number: 180 Temperature: 1.300000 Total energy: -301.281464 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -301.281464 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -301.281464 (E_RNA) where: Base-Base interactions energy: -168.911 where: short stacking energy: -91.759 Base-Backbone interact. energy: -1.501 local terms energy: -130.869739 where: bonds (distance) C4'-P energy: -33.377 bonds (distance) P-C4' energy: -39.555 flat angles C4'-P-C4' energy: -24.090 flat angles P-C4'-P energy: -24.075 tors. eta vs tors. theta energy: -9.772 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 180 Temperature: 1.350000 Total energy: -188.824131 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -188.824131 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -188.824131 (E_RNA) where: Base-Base interactions energy: -63.493 where: short stacking energy: -56.549 Base-Backbone interact. energy: 2.267 local terms energy: -127.598181 where: bonds (distance) C4'-P energy: -32.586 bonds (distance) P-C4' energy: -38.770 flat angles C4'-P-C4' energy: -39.200 flat angles P-C4'-P energy: -16.434 tors. eta vs tors. theta energy: -0.608 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 181 Temperature: 0.900000 Total energy: -702.343341 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -702.343341 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -702.343341 (E_RNA) where: Base-Base interactions energy: -473.899 where: short stacking energy: -210.204 Base-Backbone interact. energy: -0.087 local terms energy: -228.356684 where: bonds (distance) C4'-P energy: -45.207 bonds (distance) P-C4' energy: -36.801 flat angles C4'-P-C4' energy: -46.054 flat angles P-C4'-P energy: -33.675 tors. eta vs tors. theta energy: -66.620 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 181 Temperature: 0.950000 Total energy: -682.190053 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -682.190053 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -682.190053 (E_RNA) where: Base-Base interactions energy: -467.544 where: short stacking energy: -189.493 Base-Backbone interact. energy: -0.222 local terms energy: -214.423255 where: bonds (distance) C4'-P energy: -32.202 bonds (distance) P-C4' energy: -45.563 flat angles C4'-P-C4' energy: -42.255 flat angles P-C4'-P energy: -33.000 tors. eta vs tors. theta energy: -61.404 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: 3, replica: 2 ===================================== Write number: 181 Temperature: 1.000000 Total energy: -669.082620 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -669.082620 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -669.082620 (E_RNA) where: Base-Base interactions energy: -447.482 where: short stacking energy: -197.552 Base-Backbone interact. energy: -0.045 local terms energy: -221.555594 where: bonds (distance) C4'-P energy: -42.287 bonds (distance) P-C4' energy: -43.276 flat angles C4'-P-C4' energy: -37.263 flat angles P-C4'-P energy: -29.041 tors. eta vs tors. theta energy: -69.689 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: 1 ===================================== Write number: 181 Temperature: 1.050000 Total energy: -607.705263 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.705263 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.705263 (E_RNA) where: Base-Base interactions energy: -419.762 where: short stacking energy: -181.416 Base-Backbone interact. energy: -0.490 local terms energy: -187.452669 where: bonds (distance) C4'-P energy: -40.632 bonds (distance) P-C4' energy: -38.089 flat angles C4'-P-C4' energy: -40.354 flat angles P-C4'-P energy: -21.268 tors. eta vs tors. theta energy: -47.111 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 181 Temperature: 1.100000 Total energy: -519.132293 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.132293 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.132293 (E_RNA) where: Base-Base interactions energy: -352.800 where: short stacking energy: -160.724 Base-Backbone interact. energy: -1.323 local terms energy: -165.009638 where: bonds (distance) C4'-P energy: -38.292 bonds (distance) P-C4' energy: -36.904 flat angles C4'-P-C4' energy: -32.268 flat angles P-C4'-P energy: -23.951 tors. eta vs tors. theta energy: -33.594 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 181 Temperature: 1.150000 Total energy: -547.638992 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.638992 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.638992 (E_RNA) where: Base-Base interactions energy: -352.039 where: short stacking energy: -174.110 Base-Backbone interact. energy: 1.678 local terms energy: -197.278246 where: bonds (distance) C4'-P energy: -38.909 bonds (distance) P-C4' energy: -37.266 flat angles C4'-P-C4' energy: -44.264 flat angles P-C4'-P energy: -27.747 tors. eta vs tors. theta energy: -49.092 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 181 Temperature: 1.200000 Total energy: -487.988564 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -487.988564 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -487.988564 (E_RNA) where: Base-Base interactions energy: -308.572 where: short stacking energy: -135.583 Base-Backbone interact. energy: 1.354 local terms energy: -180.771028 where: bonds (distance) C4'-P energy: -41.885 bonds (distance) P-C4' energy: -35.700 flat angles C4'-P-C4' energy: -39.367 flat angles P-C4'-P energy: -28.546 tors. eta vs tors. theta energy: -35.274 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 181 Temperature: 1.250000 Total energy: -356.216813 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -356.216813 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -356.216813 (E_RNA) where: Base-Base interactions energy: -208.934 where: short stacking energy: -100.771 Base-Backbone interact. energy: 1.267 local terms energy: -148.550099 where: bonds (distance) C4'-P energy: -33.060 bonds (distance) P-C4' energy: -45.628 flat angles C4'-P-C4' energy: -34.988 flat angles P-C4'-P energy: -20.590 tors. eta vs tors. theta energy: -14.285 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: 9 ===================================== Write number: 181 Temperature: 1.300000 Total energy: -298.982656 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -298.982656 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -298.982656 (E_RNA) where: Base-Base interactions energy: -190.853 where: short stacking energy: -82.845 Base-Backbone interact. energy: 0.286 local terms energy: -108.416190 where: bonds (distance) C4'-P energy: -21.628 bonds (distance) P-C4' energy: -33.321 flat angles C4'-P-C4' energy: -31.811 flat angles P-C4'-P energy: -15.112 tors. eta vs tors. theta energy: -6.545 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 181 Temperature: 1.350000 Total energy: -167.010117 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -167.010117 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -167.010117 (E_RNA) where: Base-Base interactions energy: -54.554 where: short stacking energy: -48.725 Base-Backbone interact. energy: 0.637 local terms energy: -113.093190 where: bonds (distance) C4'-P energy: -28.544 bonds (distance) P-C4' energy: -40.655 flat angles C4'-P-C4' energy: -29.159 flat angles P-C4'-P energy: -22.085 tors. eta vs tors. theta energy: 7.350 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 182 Temperature: 0.900000 Total energy: -705.256456 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -705.256456 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -705.256456 (E_RNA) where: Base-Base interactions energy: -483.465 where: short stacking energy: -204.537 Base-Backbone interact. energy: -0.066 local terms energy: -221.725335 where: bonds (distance) C4'-P energy: -46.454 bonds (distance) P-C4' energy: -39.740 flat angles C4'-P-C4' energy: -41.344 flat angles P-C4'-P energy: -33.379 tors. eta vs tors. theta energy: -60.808 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 182 Temperature: 0.950000 Total energy: -682.235754 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -682.235754 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -682.235754 (E_RNA) where: Base-Base interactions energy: -453.364 where: short stacking energy: -205.891 Base-Backbone interact. energy: -0.164 local terms energy: -228.707478 where: bonds (distance) C4'-P energy: -40.585 bonds (distance) P-C4' energy: -42.215 flat angles C4'-P-C4' energy: -45.459 flat angles P-C4'-P energy: -35.152 tors. eta vs tors. theta energy: -65.296 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 182 Temperature: 1.000000 Total energy: -668.970911 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -668.970911 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -668.970911 (E_RNA) where: Base-Base interactions energy: -450.807 where: short stacking energy: -206.850 Base-Backbone interact. energy: -1.609 local terms energy: -216.554955 where: bonds (distance) C4'-P energy: -37.511 bonds (distance) P-C4' energy: -44.050 flat angles C4'-P-C4' energy: -41.237 flat angles P-C4'-P energy: -27.959 tors. eta vs tors. theta energy: -65.798 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: 4, replica: 1 ===================================== Write number: 182 Temperature: 1.050000 Total energy: -606.169196 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.169196 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.169196 (E_RNA) where: Base-Base interactions energy: -404.381 where: short stacking energy: -167.660 Base-Backbone interact. energy: -0.368 local terms energy: -201.419983 where: bonds (distance) C4'-P energy: -40.379 bonds (distance) P-C4' energy: -40.364 flat angles C4'-P-C4' energy: -44.155 flat angles P-C4'-P energy: -27.859 tors. eta vs tors. theta energy: -48.663 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 182 Temperature: 1.100000 Total energy: -551.929179 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.929179 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.929179 (E_RNA) where: Base-Base interactions energy: -368.836 where: short stacking energy: -157.107 Base-Backbone interact. energy: 1.530 local terms energy: -184.622544 where: bonds (distance) C4'-P energy: -37.110 bonds (distance) P-C4' energy: -36.679 flat angles C4'-P-C4' energy: -34.901 flat angles P-C4'-P energy: -30.094 tors. eta vs tors. theta energy: -45.839 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: 6, replica: 6 ===================================== Write number: 182 Temperature: 1.150000 Total energy: -545.917296 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.917296 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.917296 (E_RNA) where: Base-Base interactions energy: -364.893 where: short stacking energy: -161.668 Base-Backbone interact. energy: -0.935 local terms energy: -180.089418 where: bonds (distance) C4'-P energy: -32.193 bonds (distance) P-C4' energy: -33.965 flat angles C4'-P-C4' energy: -39.377 flat angles P-C4'-P energy: -22.726 tors. eta vs tors. theta energy: -51.828 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 182 Temperature: 1.200000 Total energy: -487.212474 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -487.212474 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -487.212474 (E_RNA) where: Base-Base interactions energy: -314.569 where: short stacking energy: -152.389 Base-Backbone interact. energy: -0.860 local terms energy: -171.783515 where: bonds (distance) C4'-P energy: -27.960 bonds (distance) P-C4' energy: -34.465 flat angles C4'-P-C4' energy: -40.723 flat angles P-C4'-P energy: -24.690 tors. eta vs tors. theta energy: -43.945 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: 8, replica: 5 ===================================== Write number: 182 Temperature: 1.250000 Total energy: -353.664664 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -353.664664 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -353.664664 (E_RNA) where: Base-Base interactions energy: -206.549 where: short stacking energy: -106.022 Base-Backbone interact. energy: -0.747 local terms energy: -146.368616 where: bonds (distance) C4'-P energy: -38.104 bonds (distance) P-C4' energy: -32.482 flat angles C4'-P-C4' energy: -35.312 flat angles P-C4'-P energy: -22.195 tors. eta vs tors. theta energy: -18.276 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: 9 ===================================== Write number: 182 Temperature: 1.300000 Total energy: -309.527764 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -309.527764 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -309.527764 (E_RNA) where: Base-Base interactions energy: -182.924 where: short stacking energy: -89.465 Base-Backbone interact. energy: -1.930 local terms energy: -124.673736 where: bonds (distance) C4'-P energy: -28.649 bonds (distance) P-C4' energy: -29.417 flat angles C4'-P-C4' energy: -26.782 flat angles P-C4'-P energy: -24.463 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: 10, replica: 10 ===================================== Write number: 182 Temperature: 1.350000 Total energy: -195.731373 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -195.731373 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -195.731373 (E_RNA) where: Base-Base interactions energy: -65.196 where: short stacking energy: -54.370 Base-Backbone interact. energy: -1.047 local terms energy: -129.487911 where: bonds (distance) C4'-P energy: -34.976 bonds (distance) P-C4' energy: -45.887 flat angles C4'-P-C4' energy: -36.232 flat angles P-C4'-P energy: -14.476 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: 183 Temperature: 0.900000 Total energy: -690.088814 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -690.088814 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -690.088814 (E_RNA) where: Base-Base interactions energy: -467.993 where: short stacking energy: -204.675 Base-Backbone interact. energy: 0.603 local terms energy: -222.698817 where: bonds (distance) C4'-P energy: -42.822 bonds (distance) P-C4' energy: -41.411 flat angles C4'-P-C4' energy: -45.707 flat angles P-C4'-P energy: -30.463 tors. eta vs tors. theta energy: -62.297 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 183 Temperature: 0.950000 Total energy: -692.242698 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -692.242698 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -692.242698 (E_RNA) where: Base-Base interactions energy: -473.853 where: short stacking energy: -213.449 Base-Backbone interact. energy: -0.252 local terms energy: -218.137270 where: bonds (distance) C4'-P energy: -33.524 bonds (distance) P-C4' energy: -38.694 flat angles C4'-P-C4' energy: -47.961 flat angles P-C4'-P energy: -31.315 tors. eta vs tors. theta energy: -66.644 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 183 Temperature: 1.000000 Total energy: -664.798751 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -664.798751 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -664.798751 (E_RNA) where: Base-Base interactions energy: -452.524 where: short stacking energy: -193.575 Base-Backbone interact. energy: -0.635 local terms energy: -211.639293 where: bonds (distance) C4'-P energy: -37.039 bonds (distance) P-C4' energy: -32.286 flat angles C4'-P-C4' energy: -45.328 flat angles P-C4'-P energy: -31.491 tors. eta vs tors. theta energy: -65.497 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: 1 ===================================== Write number: 183 Temperature: 1.050000 Total energy: -620.361967 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -620.361967 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -620.361967 (E_RNA) where: Base-Base interactions energy: -434.044 where: short stacking energy: -190.150 Base-Backbone interact. energy: -1.063 local terms energy: -185.255404 where: bonds (distance) C4'-P energy: -32.010 bonds (distance) P-C4' energy: -43.027 flat angles C4'-P-C4' energy: -41.959 flat angles P-C4'-P energy: -22.469 tors. eta vs tors. theta energy: -45.790 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 183 Temperature: 1.100000 Total energy: -549.499739 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.499739 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.499739 (E_RNA) where: Base-Base interactions energy: -366.914 where: short stacking energy: -155.083 Base-Backbone interact. energy: -0.869 local terms energy: -181.716751 where: bonds (distance) C4'-P energy: -40.178 bonds (distance) P-C4' energy: -39.728 flat angles C4'-P-C4' energy: -30.400 flat angles P-C4'-P energy: -24.782 tors. eta vs tors. theta energy: -46.629 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: 6 ===================================== Write number: 183 Temperature: 1.150000 Total energy: -561.454030 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.454030 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.454030 (E_RNA) where: Base-Base interactions energy: -371.668 where: short stacking energy: -160.918 Base-Backbone interact. energy: -0.576 local terms energy: -189.209644 where: bonds (distance) C4'-P energy: -40.318 bonds (distance) P-C4' energy: -36.179 flat angles C4'-P-C4' energy: -44.009 flat angles P-C4'-P energy: -23.786 tors. eta vs tors. theta energy: -44.917 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: 8 ===================================== Write number: 183 Temperature: 1.200000 Total energy: -485.539379 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -485.539379 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -485.539379 (E_RNA) where: Base-Base interactions energy: -308.279 where: short stacking energy: -124.339 Base-Backbone interact. energy: -0.130 local terms energy: -177.129985 where: bonds (distance) C4'-P energy: -39.726 bonds (distance) P-C4' energy: -37.818 flat angles C4'-P-C4' energy: -36.372 flat angles P-C4'-P energy: -31.130 tors. eta vs tors. theta energy: -32.084 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: 183 Temperature: 1.250000 Total energy: -305.233202 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -305.233202 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -305.233202 (E_RNA) where: Base-Base interactions energy: -168.000 where: short stacking energy: -75.749 Base-Backbone interact. energy: -0.388 local terms energy: -136.845327 where: bonds (distance) C4'-P energy: -28.733 bonds (distance) P-C4' energy: -39.148 flat angles C4'-P-C4' energy: -33.697 flat angles P-C4'-P energy: -18.234 tors. eta vs tors. theta energy: -17.033 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: 5 ===================================== Write number: 183 Temperature: 1.300000 Total energy: -312.814857 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -312.814857 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -312.814857 (E_RNA) where: Base-Base interactions energy: -184.669 where: short stacking energy: -96.656 Base-Backbone interact. energy: -0.624 local terms energy: -127.522500 where: bonds (distance) C4'-P energy: -26.556 bonds (distance) P-C4' energy: -36.905 flat angles C4'-P-C4' energy: -32.602 flat angles P-C4'-P energy: -19.867 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: 10, replica: 10 ===================================== Write number: 183 Temperature: 1.350000 Total energy: -182.775125 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -182.775125 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -182.775125 (E_RNA) where: Base-Base interactions energy: -62.527 where: short stacking energy: -52.440 Base-Backbone interact. energy: 2.006 local terms energy: -122.254772 where: bonds (distance) C4'-P energy: -30.637 bonds (distance) P-C4' energy: -38.528 flat angles C4'-P-C4' energy: -31.913 flat angles P-C4'-P energy: -17.080 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: 1, replica: 7 ===================================== Write number: 184 Temperature: 0.900000 Total energy: -692.783318 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -692.783318 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -692.783318 (E_RNA) where: Base-Base interactions energy: -470.611 where: short stacking energy: -205.952 Base-Backbone interact. energy: 1.720 local terms energy: -223.892615 where: bonds (distance) C4'-P energy: -48.111 bonds (distance) P-C4' energy: -40.118 flat angles C4'-P-C4' energy: -47.140 flat angles P-C4'-P energy: -28.362 tors. eta vs tors. theta energy: -60.163 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: 3 ===================================== Write number: 184 Temperature: 0.950000 Total energy: -687.831544 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -687.831544 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -687.831544 (E_RNA) where: Base-Base interactions energy: -479.073 where: short stacking energy: -202.396 Base-Backbone interact. energy: -0.844 local terms energy: -207.914865 where: bonds (distance) C4'-P energy: -32.747 bonds (distance) P-C4' energy: -44.077 flat angles C4'-P-C4' energy: -50.774 flat angles P-C4'-P energy: -26.258 tors. eta vs tors. theta energy: -54.059 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 184 Temperature: 1.000000 Total energy: -670.846943 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -670.846943 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -670.846943 (E_RNA) where: Base-Base interactions energy: -469.006 where: short stacking energy: -205.314 Base-Backbone interact. energy: -0.122 local terms energy: -201.718739 where: bonds (distance) C4'-P energy: -36.940 bonds (distance) P-C4' energy: -44.014 flat angles C4'-P-C4' energy: -33.405 flat angles P-C4'-P energy: -22.032 tors. eta vs tors. theta energy: -65.328 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 184 Temperature: 1.050000 Total energy: -601.923554 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.923554 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.923554 (E_RNA) where: Base-Base interactions energy: -413.505 where: short stacking energy: -173.296 Base-Backbone interact. energy: -0.360 local terms energy: -188.058769 where: bonds (distance) C4'-P energy: -42.677 bonds (distance) P-C4' energy: -28.736 flat angles C4'-P-C4' energy: -44.274 flat angles P-C4'-P energy: -23.163 tors. eta vs tors. theta energy: -49.209 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 184 Temperature: 1.100000 Total energy: -615.840591 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -615.840591 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -615.840591 (E_RNA) where: Base-Base interactions energy: -412.285 where: short stacking energy: -186.123 Base-Backbone interact. energy: -1.359 local terms energy: -202.196231 where: bonds (distance) C4'-P energy: -39.088 bonds (distance) P-C4' energy: -41.073 flat angles C4'-P-C4' energy: -39.840 flat angles P-C4'-P energy: -23.069 tors. eta vs tors. theta energy: -59.126 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 184 Temperature: 1.150000 Total energy: -542.304563 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.304563 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.304563 (E_RNA) where: Base-Base interactions energy: -357.380 where: short stacking energy: -166.536 Base-Backbone interact. energy: -0.464 local terms energy: -184.460690 where: bonds (distance) C4'-P energy: -34.578 bonds (distance) P-C4' energy: -36.592 flat angles C4'-P-C4' energy: -32.822 flat angles P-C4'-P energy: -30.903 tors. eta vs tors. theta energy: -49.565 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 184 Temperature: 1.200000 Total energy: -458.950945 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -458.950945 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -458.950945 (E_RNA) where: Base-Base interactions energy: -296.940 where: short stacking energy: -135.877 Base-Backbone interact. energy: 0.154 local terms energy: -162.165457 where: bonds (distance) C4'-P energy: -27.435 bonds (distance) P-C4' energy: -33.462 flat angles C4'-P-C4' energy: -36.933 flat angles P-C4'-P energy: -32.512 tors. eta vs tors. theta energy: -31.823 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 184 Temperature: 1.250000 Total energy: -358.230249 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -358.230249 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -358.230249 (E_RNA) where: Base-Base interactions energy: -205.425 where: short stacking energy: -109.698 Base-Backbone interact. energy: 3.885 local terms energy: -156.690450 where: bonds (distance) C4'-P energy: -32.201 bonds (distance) P-C4' energy: -42.420 flat angles C4'-P-C4' energy: -32.245 flat angles P-C4'-P energy: -25.380 tors. eta vs tors. theta energy: -24.444 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 184 Temperature: 1.300000 Total energy: -304.952952 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -304.952952 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -304.952952 (E_RNA) where: Base-Base interactions energy: -181.867 where: short stacking energy: -89.146 Base-Backbone interact. energy: -0.233 local terms energy: -122.852367 where: bonds (distance) C4'-P energy: -29.883 bonds (distance) P-C4' energy: -34.351 flat angles C4'-P-C4' energy: -32.036 flat angles P-C4'-P energy: -17.116 tors. eta vs tors. theta energy: -9.467 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: 10 ===================================== Write number: 184 Temperature: 1.350000 Total energy: -175.980683 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -175.980683 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -175.980683 (E_RNA) where: Base-Base interactions energy: -59.977 where: short stacking energy: -53.069 Base-Backbone interact. energy: 0.270 local terms energy: -116.273245 where: bonds (distance) C4'-P energy: -35.475 bonds (distance) P-C4' energy: -37.222 flat angles C4'-P-C4' energy: -29.433 flat angles P-C4'-P energy: -19.794 tors. eta vs tors. theta energy: 5.650 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: 7 ===================================== Write number: 185 Temperature: 0.900000 Total energy: -712.886819 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -712.886819 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -712.886819 (E_RNA) where: Base-Base interactions energy: -492.534 where: short stacking energy: -203.815 Base-Backbone interact. energy: -0.527 local terms energy: -219.826509 where: bonds (distance) C4'-P energy: -41.688 bonds (distance) P-C4' energy: -41.860 flat angles C4'-P-C4' energy: -46.916 flat angles P-C4'-P energy: -30.199 tors. eta vs tors. theta energy: -59.164 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 185 Temperature: 0.950000 Total energy: -702.149783 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -702.149783 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -702.149783 (E_RNA) where: Base-Base interactions energy: -494.374 where: short stacking energy: -214.354 Base-Backbone interact. energy: -0.068 local terms energy: -207.707899 where: bonds (distance) C4'-P energy: -35.759 bonds (distance) P-C4' energy: -37.677 flat angles C4'-P-C4' energy: -46.136 flat angles P-C4'-P energy: -27.716 tors. eta vs tors. theta energy: -60.420 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 185 Temperature: 1.000000 Total energy: -664.167721 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -664.167721 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -664.167721 (E_RNA) where: Base-Base interactions energy: -450.276 where: short stacking energy: -188.568 Base-Backbone interact. energy: -0.247 local terms energy: -213.644778 where: bonds (distance) C4'-P energy: -32.704 bonds (distance) P-C4' energy: -39.873 flat angles C4'-P-C4' energy: -46.622 flat angles P-C4'-P energy: -31.070 tors. eta vs tors. theta energy: -63.376 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: 4, replica: 4 ===================================== Write number: 185 Temperature: 1.050000 Total energy: -643.348826 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -643.348826 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -643.348826 (E_RNA) where: Base-Base interactions energy: -429.852 where: short stacking energy: -186.742 Base-Backbone interact. energy: 0.005 local terms energy: -213.501924 where: bonds (distance) C4'-P energy: -42.359 bonds (distance) P-C4' energy: -39.315 flat angles C4'-P-C4' energy: -39.231 flat angles P-C4'-P energy: -33.606 tors. eta vs tors. theta energy: -58.992 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: 1 ===================================== Write number: 185 Temperature: 1.100000 Total energy: -584.096969 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.096969 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.096969 (E_RNA) where: Base-Base interactions energy: -392.460 where: short stacking energy: -162.302 Base-Backbone interact. energy: -1.029 local terms energy: -190.608065 where: bonds (distance) C4'-P energy: -30.316 bonds (distance) P-C4' energy: -48.834 flat angles C4'-P-C4' energy: -45.408 flat angles P-C4'-P energy: -26.598 tors. eta vs tors. theta energy: -39.453 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: 6 ===================================== Write number: 185 Temperature: 1.150000 Total energy: -534.456125 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.456125 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.456125 (E_RNA) where: Base-Base interactions energy: -359.826 where: short stacking energy: -149.725 Base-Backbone interact. energy: -0.641 local terms energy: -173.988519 where: bonds (distance) C4'-P energy: -32.676 bonds (distance) P-C4' energy: -38.486 flat angles C4'-P-C4' energy: -38.458 flat angles P-C4'-P energy: -25.159 tors. eta vs tors. theta energy: -39.210 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 185 Temperature: 1.200000 Total energy: -468.559247 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -468.559247 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -468.559247 (E_RNA) where: Base-Base interactions energy: -297.899 where: short stacking energy: -151.390 Base-Backbone interact. energy: 0.133 local terms energy: -170.793407 where: bonds (distance) C4'-P energy: -28.351 bonds (distance) P-C4' energy: -38.740 flat angles C4'-P-C4' energy: -45.729 flat angles P-C4'-P energy: -26.533 tors. eta vs tors. theta energy: -31.440 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 185 Temperature: 1.250000 Total energy: -358.373303 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -358.373303 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -358.373303 (E_RNA) where: Base-Base interactions energy: -215.454 where: short stacking energy: -107.521 Base-Backbone interact. energy: -2.293 local terms energy: -140.626407 where: bonds (distance) C4'-P energy: -30.887 bonds (distance) P-C4' energy: -38.051 flat angles C4'-P-C4' energy: -37.529 flat angles P-C4'-P energy: -16.106 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: 9, replica: 9 ===================================== Write number: 185 Temperature: 1.300000 Total energy: -302.296450 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -302.296450 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -302.296450 (E_RNA) where: Base-Base interactions energy: -174.609 where: short stacking energy: -84.356 Base-Backbone interact. energy: 2.245 local terms energy: -129.932561 where: bonds (distance) C4'-P energy: -30.501 bonds (distance) P-C4' energy: -37.414 flat angles C4'-P-C4' energy: -32.274 flat angles P-C4'-P energy: -20.415 tors. eta vs tors. theta energy: -9.328 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 185 Temperature: 1.350000 Total energy: -181.610586 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -181.610586 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -181.610586 (E_RNA) where: Base-Base interactions energy: -79.325 where: short stacking energy: -54.830 Base-Backbone interact. energy: -0.830 local terms energy: -101.455636 where: bonds (distance) C4'-P energy: -27.489 bonds (distance) P-C4' energy: -35.140 flat angles C4'-P-C4' energy: -25.810 flat angles P-C4'-P energy: -18.600 tors. eta vs tors. theta energy: 5.583 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 186 Temperature: 0.900000 Total energy: -697.698099 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -697.698099 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -697.698099 (E_RNA) where: Base-Base interactions energy: -472.924 where: short stacking energy: -193.492 Base-Backbone interact. energy: -1.277 local terms energy: -223.496827 where: bonds (distance) C4'-P energy: -42.239 bonds (distance) P-C4' energy: -40.406 flat angles C4'-P-C4' energy: -46.897 flat angles P-C4'-P energy: -34.475 tors. eta vs tors. theta energy: -59.480 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: 7 ===================================== Write number: 186 Temperature: 0.950000 Total energy: -693.782973 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -693.782973 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -693.782973 (E_RNA) where: Base-Base interactions energy: -478.621 where: short stacking energy: -207.032 Base-Backbone interact. energy: -0.248 local terms energy: -214.914696 where: bonds (distance) C4'-P energy: -32.925 bonds (distance) P-C4' energy: -44.052 flat angles C4'-P-C4' energy: -44.652 flat angles P-C4'-P energy: -29.426 tors. eta vs tors. theta energy: -63.859 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 186 Temperature: 1.000000 Total energy: -660.158583 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -660.158583 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -660.158583 (E_RNA) where: Base-Base interactions energy: -452.458 where: short stacking energy: -194.136 Base-Backbone interact. energy: -1.203 local terms energy: -206.497638 where: bonds (distance) C4'-P energy: -38.235 bonds (distance) P-C4' energy: -34.992 flat angles C4'-P-C4' energy: -45.181 flat angles P-C4'-P energy: -29.952 tors. eta vs tors. theta energy: -58.138 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: 2 ===================================== Write number: 186 Temperature: 1.050000 Total energy: -652.093443 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -652.093443 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -652.093443 (E_RNA) where: Base-Base interactions energy: -433.790 where: short stacking energy: -187.703 Base-Backbone interact. energy: -0.034 local terms energy: -218.269013 where: bonds (distance) C4'-P energy: -38.562 bonds (distance) P-C4' energy: -33.503 flat angles C4'-P-C4' energy: -46.798 flat angles P-C4'-P energy: -30.654 tors. eta vs tors. theta energy: -68.752 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 186 Temperature: 1.100000 Total energy: -555.176721 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.176721 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.176721 (E_RNA) where: Base-Base interactions energy: -366.834 where: short stacking energy: -163.611 Base-Backbone interact. energy: -2.302 local terms energy: -186.040575 where: bonds (distance) C4'-P energy: -35.725 bonds (distance) P-C4' energy: -40.200 flat angles C4'-P-C4' energy: -40.186 flat angles P-C4'-P energy: -30.841 tors. eta vs tors. theta energy: -39.089 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: 1 ===================================== Write number: 186 Temperature: 1.150000 Total energy: -567.828807 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.828807 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.828807 (E_RNA) where: Base-Base interactions energy: -386.282 where: short stacking energy: -175.677 Base-Backbone interact. energy: -0.373 local terms energy: -181.173610 where: bonds (distance) C4'-P energy: -29.751 bonds (distance) P-C4' energy: -33.226 flat angles C4'-P-C4' energy: -43.462 flat angles P-C4'-P energy: -31.205 tors. eta vs tors. theta energy: -43.529 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 186 Temperature: 1.200000 Total energy: -458.150806 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -458.150806 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -458.150806 (E_RNA) where: Base-Base interactions energy: -277.112 where: short stacking energy: -127.976 Base-Backbone interact. energy: -0.428 local terms energy: -180.610624 where: bonds (distance) C4'-P energy: -41.035 bonds (distance) P-C4' energy: -38.740 flat angles C4'-P-C4' energy: -33.993 flat angles P-C4'-P energy: -27.368 tors. eta vs tors. theta energy: -39.474 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: 5 ===================================== Write number: 186 Temperature: 1.250000 Total energy: -357.147820 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -357.147820 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -357.147820 (E_RNA) where: Base-Base interactions energy: -211.940 where: short stacking energy: -106.245 Base-Backbone interact. energy: 2.169 local terms energy: -147.376800 where: bonds (distance) C4'-P energy: -33.859 bonds (distance) P-C4' energy: -37.753 flat angles C4'-P-C4' energy: -31.459 flat angles P-C4'-P energy: -30.035 tors. eta vs tors. theta energy: -14.270 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: 9, replica: 9 ===================================== Write number: 186 Temperature: 1.300000 Total energy: -305.600049 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -305.600049 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -305.600049 (E_RNA) where: Base-Base interactions energy: -179.313 where: short stacking energy: -88.400 Base-Backbone interact. energy: -1.234 local terms energy: -125.052744 where: bonds (distance) C4'-P energy: -35.643 bonds (distance) P-C4' energy: -30.111 flat angles C4'-P-C4' energy: -30.502 flat angles P-C4'-P energy: -20.671 tors. eta vs tors. theta energy: -8.125 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: 10 ===================================== Write number: 186 Temperature: 1.350000 Total energy: -193.145276 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -193.145276 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -193.145276 (E_RNA) where: Base-Base interactions energy: -71.963 where: short stacking energy: -57.991 Base-Backbone interact. energy: 1.841 local terms energy: -123.022794 where: bonds (distance) C4'-P energy: -35.988 bonds (distance) P-C4' energy: -40.668 flat angles C4'-P-C4' energy: -25.437 flat angles P-C4'-P energy: -21.143 tors. eta vs tors. theta energy: 0.213 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 187 Temperature: 0.900000 Total energy: -703.297641 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -703.297641 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -703.297641 (E_RNA) where: Base-Base interactions energy: -479.130 where: short stacking energy: -209.509 Base-Backbone interact. energy: -0.793 local terms energy: -223.375125 where: bonds (distance) C4'-P energy: -41.242 bonds (distance) P-C4' energy: -45.195 flat angles C4'-P-C4' energy: -47.463 flat angles P-C4'-P energy: -27.279 tors. eta vs tors. theta energy: -62.196 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: 7 ===================================== Write number: 187 Temperature: 0.950000 Total energy: -679.720407 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -679.720407 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -679.720407 (E_RNA) where: Base-Base interactions energy: -462.638 where: short stacking energy: -204.901 Base-Backbone interact. energy: 0.752 local terms energy: -217.834327 where: bonds (distance) C4'-P energy: -39.659 bonds (distance) P-C4' energy: -42.189 flat angles C4'-P-C4' energy: -41.244 flat angles P-C4'-P energy: -33.306 tors. eta vs tors. theta energy: -61.436 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 187 Temperature: 1.000000 Total energy: -657.439148 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -657.439148 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -657.439148 (E_RNA) where: Base-Base interactions energy: -454.643 where: short stacking energy: -194.657 Base-Backbone interact. energy: 2.728 local terms energy: -205.523944 where: bonds (distance) C4'-P energy: -30.665 bonds (distance) P-C4' energy: -43.200 flat angles C4'-P-C4' energy: -46.378 flat angles P-C4'-P energy: -27.764 tors. eta vs tors. theta energy: -57.518 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 187 Temperature: 1.050000 Total energy: -633.753406 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -633.753406 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -633.753406 (E_RNA) where: Base-Base interactions energy: -417.212 where: short stacking energy: -183.950 Base-Backbone interact. energy: 0.533 local terms energy: -217.074329 where: bonds (distance) C4'-P energy: -44.721 bonds (distance) P-C4' energy: -37.877 flat angles C4'-P-C4' energy: -45.936 flat angles P-C4'-P energy: -26.852 tors. eta vs tors. theta energy: -61.688 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: 6 ===================================== Write number: 187 Temperature: 1.100000 Total energy: -564.739829 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.739829 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.739829 (E_RNA) where: Base-Base interactions energy: -385.389 where: short stacking energy: -165.803 Base-Backbone interact. energy: -0.087 local terms energy: -179.263258 where: bonds (distance) C4'-P energy: -35.273 bonds (distance) P-C4' energy: -32.713 flat angles C4'-P-C4' energy: -45.290 flat angles P-C4'-P energy: -22.340 tors. eta vs tors. theta energy: -43.647 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 187 Temperature: 1.150000 Total energy: -579.087220 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.087220 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.087220 (E_RNA) where: Base-Base interactions energy: -395.972 where: short stacking energy: -159.663 Base-Backbone interact. energy: -1.373 local terms energy: -181.741724 where: bonds (distance) C4'-P energy: -37.403 bonds (distance) P-C4' energy: -41.371 flat angles C4'-P-C4' energy: -41.718 flat angles P-C4'-P energy: -19.199 tors. eta vs tors. theta energy: -42.051 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: 8 ===================================== Write number: 187 Temperature: 1.200000 Total energy: -477.828681 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -477.828681 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -477.828681 (E_RNA) where: Base-Base interactions energy: -297.231 where: short stacking energy: -151.148 Base-Backbone interact. energy: -0.465 local terms energy: -180.133453 where: bonds (distance) C4'-P energy: -42.252 bonds (distance) P-C4' energy: -39.611 flat angles C4'-P-C4' energy: -38.162 flat angles P-C4'-P energy: -23.461 tors. eta vs tors. theta energy: -36.647 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: 8, replica: 5 ===================================== Write number: 187 Temperature: 1.250000 Total energy: -349.618066 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -349.618066 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -349.618066 (E_RNA) where: Base-Base interactions energy: -213.415 where: short stacking energy: -102.003 Base-Backbone interact. energy: -0.895 local terms energy: -135.308135 where: bonds (distance) C4'-P energy: -21.786 bonds (distance) P-C4' energy: -41.543 flat angles C4'-P-C4' energy: -39.779 flat angles P-C4'-P energy: -15.209 tors. eta vs tors. theta energy: -16.992 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: 9 ===================================== Write number: 187 Temperature: 1.300000 Total energy: -306.314654 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -306.314654 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -306.314654 (E_RNA) where: Base-Base interactions energy: -161.685 where: short stacking energy: -84.581 Base-Backbone interact. energy: -2.107 local terms energy: -142.522899 where: bonds (distance) C4'-P energy: -31.988 bonds (distance) P-C4' energy: -38.949 flat angles C4'-P-C4' energy: -32.901 flat angles P-C4'-P energy: -27.543 tors. eta vs tors. theta energy: -11.141 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 187 Temperature: 1.350000 Total energy: -189.614735 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -189.614735 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -189.614735 (E_RNA) where: Base-Base interactions energy: -75.818 where: short stacking energy: -62.355 Base-Backbone interact. energy: -2.340 local terms energy: -111.456739 where: bonds (distance) C4'-P energy: -26.998 bonds (distance) P-C4' energy: -30.255 flat angles C4'-P-C4' energy: -37.518 flat angles P-C4'-P energy: -16.201 tors. eta vs tors. theta energy: -0.485 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 188 Temperature: 0.900000 Total energy: -702.850351 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -702.850351 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -702.850351 (E_RNA) where: Base-Base interactions energy: -474.300 where: short stacking energy: -207.558 Base-Backbone interact. energy: 0.068 local terms energy: -228.617608 where: bonds (distance) C4'-P energy: -37.437 bonds (distance) P-C4' energy: -39.761 flat angles C4'-P-C4' energy: -50.859 flat angles P-C4'-P energy: -38.860 tors. eta vs tors. theta energy: -61.701 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: 2, replica: 3 ===================================== Write number: 188 Temperature: 0.950000 Total energy: -678.153758 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -678.153758 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -678.153758 (E_RNA) where: Base-Base interactions energy: -461.925 where: short stacking energy: -191.606 Base-Backbone interact. energy: -0.258 local terms energy: -215.971493 where: bonds (distance) C4'-P energy: -43.904 bonds (distance) P-C4' energy: -44.378 flat angles C4'-P-C4' energy: -46.444 flat angles P-C4'-P energy: -23.298 tors. eta vs tors. theta energy: -57.948 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 188 Temperature: 1.000000 Total energy: -674.269376 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -674.269376 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -674.269376 (E_RNA) where: Base-Base interactions energy: -461.674 where: short stacking energy: -185.602 Base-Backbone interact. energy: -0.267 local terms energy: -212.327724 where: bonds (distance) C4'-P energy: -39.858 bonds (distance) P-C4' energy: -35.909 flat angles C4'-P-C4' energy: -46.902 flat angles P-C4'-P energy: -31.882 tors. eta vs tors. theta energy: -57.776 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: 2 ===================================== Write number: 188 Temperature: 1.050000 Total energy: -618.300681 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -618.300681 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -618.300681 (E_RNA) where: Base-Base interactions energy: -408.912 where: short stacking energy: -178.279 Base-Backbone interact. energy: -0.130 local terms energy: -209.259294 where: bonds (distance) C4'-P energy: -34.320 bonds (distance) P-C4' energy: -43.854 flat angles C4'-P-C4' energy: -41.151 flat angles P-C4'-P energy: -30.198 tors. eta vs tors. theta energy: -59.736 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 188 Temperature: 1.100000 Total energy: -581.720760 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.720760 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.720760 (E_RNA) where: Base-Base interactions energy: -395.303 where: short stacking energy: -173.619 Base-Backbone interact. energy: 0.966 local terms energy: -187.383270 where: bonds (distance) C4'-P energy: -35.084 bonds (distance) P-C4' energy: -35.796 flat angles C4'-P-C4' energy: -41.087 flat angles P-C4'-P energy: -27.375 tors. eta vs tors. theta energy: -48.041 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: 6 ===================================== Write number: 188 Temperature: 1.150000 Total energy: -525.455750 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.455750 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.455750 (E_RNA) where: Base-Base interactions energy: -347.693 where: short stacking energy: -166.323 Base-Backbone interact. energy: -0.713 local terms energy: -177.049207 where: bonds (distance) C4'-P energy: -29.470 bonds (distance) P-C4' energy: -37.351 flat angles C4'-P-C4' energy: -39.881 flat angles P-C4'-P energy: -25.276 tors. eta vs tors. theta energy: -45.071 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 188 Temperature: 1.200000 Total energy: -468.763195 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -468.763195 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -468.763195 (E_RNA) where: Base-Base interactions energy: -308.755 where: short stacking energy: -147.733 Base-Backbone interact. energy: -0.197 local terms energy: -159.811902 where: bonds (distance) C4'-P energy: -33.926 bonds (distance) P-C4' energy: -29.409 flat angles C4'-P-C4' energy: -32.069 flat angles P-C4'-P energy: -21.325 tors. eta vs tors. theta energy: -43.082 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: 8, replica: 5 ===================================== Write number: 188 Temperature: 1.250000 Total energy: -358.104809 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -358.104809 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -358.104809 (E_RNA) where: Base-Base interactions energy: -201.778 where: short stacking energy: -111.037 Base-Backbone interact. energy: 0.919 local terms energy: -157.245845 where: bonds (distance) C4'-P energy: -33.982 bonds (distance) P-C4' energy: -37.838 flat angles C4'-P-C4' energy: -30.324 flat angles P-C4'-P energy: -25.640 tors. eta vs tors. theta energy: -29.462 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: 9 ===================================== Write number: 188 Temperature: 1.300000 Total energy: -303.359323 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -303.359323 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -303.359323 (E_RNA) where: Base-Base interactions energy: -160.129 where: short stacking energy: -92.220 Base-Backbone interact. energy: -0.362 local terms energy: -142.868059 where: bonds (distance) C4'-P energy: -37.733 bonds (distance) P-C4' energy: -39.266 flat angles C4'-P-C4' energy: -31.688 flat angles P-C4'-P energy: -18.655 tors. eta vs tors. theta energy: -15.525 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 188 Temperature: 1.350000 Total energy: -179.479630 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -179.479630 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -179.479630 (E_RNA) where: Base-Base interactions energy: -71.958 where: short stacking energy: -44.682 Base-Backbone interact. energy: 0.192 local terms energy: -107.714088 where: bonds (distance) C4'-P energy: -29.704 bonds (distance) P-C4' energy: -30.804 flat angles C4'-P-C4' energy: -31.545 flat angles P-C4'-P energy: -19.253 tors. eta vs tors. theta energy: 3.592 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: 7 ===================================== Write number: 189 Temperature: 0.900000 Total energy: -691.800730 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -691.800730 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -691.800730 (E_RNA) where: Base-Base interactions energy: -461.035 where: short stacking energy: -192.413 Base-Backbone interact. energy: 1.602 local terms energy: -232.367362 where: bonds (distance) C4'-P energy: -46.159 bonds (distance) P-C4' energy: -43.282 flat angles C4'-P-C4' energy: -46.598 flat angles P-C4'-P energy: -32.727 tors. eta vs tors. theta energy: -63.602 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 189 Temperature: 0.950000 Total energy: -672.258228 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -672.258228 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -672.258228 (E_RNA) where: Base-Base interactions energy: -464.181 where: short stacking energy: -194.663 Base-Backbone interact. energy: -0.222 local terms energy: -207.854625 where: bonds (distance) C4'-P energy: -32.866 bonds (distance) P-C4' energy: -39.758 flat angles C4'-P-C4' energy: -45.913 flat angles P-C4'-P energy: -28.326 tors. eta vs tors. theta energy: -60.992 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 189 Temperature: 1.000000 Total energy: -684.618428 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -684.618428 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -684.618428 (E_RNA) where: Base-Base interactions energy: -463.223 where: short stacking energy: -188.893 Base-Backbone interact. energy: -1.204 local terms energy: -220.191532 where: bonds (distance) C4'-P energy: -42.483 bonds (distance) P-C4' energy: -40.752 flat angles C4'-P-C4' energy: -45.779 flat angles P-C4'-P energy: -34.018 tors. eta vs tors. theta energy: -57.160 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 189 Temperature: 1.050000 Total energy: -608.254946 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.254946 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.254946 (E_RNA) where: Base-Base interactions energy: -411.555 where: short stacking energy: -176.133 Base-Backbone interact. energy: 0.138 local terms energy: -196.837687 where: bonds (distance) C4'-P energy: -40.760 bonds (distance) P-C4' energy: -37.678 flat angles C4'-P-C4' energy: -43.498 flat angles P-C4'-P energy: -20.628 tors. eta vs tors. theta energy: -54.274 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 189 Temperature: 1.100000 Total energy: -600.730596 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.730596 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.730596 (E_RNA) where: Base-Base interactions energy: -396.438 where: short stacking energy: -186.464 Base-Backbone interact. energy: -1.003 local terms energy: -203.288952 where: bonds (distance) C4'-P energy: -36.053 bonds (distance) P-C4' energy: -40.008 flat angles C4'-P-C4' energy: -38.686 flat angles P-C4'-P energy: -26.300 tors. eta vs tors. theta energy: -62.242 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: 8 ===================================== Write number: 189 Temperature: 1.150000 Total energy: -510.827860 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.827860 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.827860 (E_RNA) where: Base-Base interactions energy: -316.244 where: short stacking energy: -146.168 Base-Backbone interact. energy: -0.730 local terms energy: -193.853985 where: bonds (distance) C4'-P energy: -33.781 bonds (distance) P-C4' energy: -43.432 flat angles C4'-P-C4' energy: -45.028 flat angles P-C4'-P energy: -27.253 tors. eta vs tors. theta energy: -44.360 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 189 Temperature: 1.200000 Total energy: -528.920961 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.920961 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.920961 (E_RNA) where: Base-Base interactions energy: -344.136 where: short stacking energy: -149.696 Base-Backbone interact. energy: -1.366 local terms energy: -183.418841 where: bonds (distance) C4'-P energy: -46.978 bonds (distance) P-C4' energy: -29.354 flat angles C4'-P-C4' energy: -36.074 flat angles P-C4'-P energy: -26.958 tors. eta vs tors. theta energy: -44.054 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: 5 ===================================== Write number: 189 Temperature: 1.250000 Total energy: -335.971274 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -335.971274 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -335.971274 (E_RNA) where: Base-Base interactions energy: -207.598 where: short stacking energy: -116.415 Base-Backbone interact. energy: -0.538 local terms energy: -127.834308 where: bonds (distance) C4'-P energy: -24.574 bonds (distance) P-C4' energy: -37.146 flat angles C4'-P-C4' energy: -24.702 flat angles P-C4'-P energy: -23.387 tors. eta vs tors. theta energy: -18.025 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: 9 ===================================== Write number: 189 Temperature: 1.300000 Total energy: -289.444546 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -289.444546 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -289.444546 (E_RNA) where: Base-Base interactions energy: -153.908 where: short stacking energy: -87.521 Base-Backbone interact. energy: 0.018 local terms energy: -135.554162 where: bonds (distance) C4'-P energy: -33.061 bonds (distance) P-C4' energy: -36.902 flat angles C4'-P-C4' energy: -29.742 flat angles P-C4'-P energy: -29.026 tors. eta vs tors. theta energy: -6.824 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 189 Temperature: 1.350000 Total energy: -169.576246 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -169.576246 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -169.576246 (E_RNA) where: Base-Base interactions energy: -50.625 where: short stacking energy: -38.833 Base-Backbone interact. energy: -0.854 local terms energy: -118.097998 where: bonds (distance) C4'-P energy: -31.633 bonds (distance) P-C4' energy: -39.256 flat angles C4'-P-C4' energy: -38.995 flat angles P-C4'-P energy: -12.843 tors. eta vs tors. theta energy: 4.630 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 190 Temperature: 0.900000 Total energy: -701.955906 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -701.955906 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -701.955906 (E_RNA) where: Base-Base interactions energy: -481.592 where: short stacking energy: -211.681 Base-Backbone interact. energy: 0.097 local terms energy: -220.461050 where: bonds (distance) C4'-P energy: -35.376 bonds (distance) P-C4' energy: -40.632 flat angles C4'-P-C4' energy: -48.164 flat angles P-C4'-P energy: -36.091 tors. eta vs tors. theta energy: -60.197 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: 190 Temperature: 0.950000 Total energy: -674.617598 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -674.617598 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -674.617598 (E_RNA) where: Base-Base interactions energy: -469.719 where: short stacking energy: -194.768 Base-Backbone interact. energy: -1.331 local terms energy: -203.567799 where: bonds (distance) C4'-P energy: -36.950 bonds (distance) P-C4' energy: -40.810 flat angles C4'-P-C4' energy: -40.167 flat angles P-C4'-P energy: -30.912 tors. eta vs tors. theta energy: -54.729 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 190 Temperature: 1.000000 Total energy: -671.771640 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -671.771640 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -671.771640 (E_RNA) where: Base-Base interactions energy: -459.480 where: short stacking energy: -192.676 Base-Backbone interact. energy: -1.070 local terms energy: -211.221706 where: bonds (distance) C4'-P energy: -34.340 bonds (distance) P-C4' energy: -36.412 flat angles C4'-P-C4' energy: -46.854 flat angles P-C4'-P energy: -33.079 tors. eta vs tors. theta energy: -60.537 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 190 Temperature: 1.050000 Total energy: -613.754425 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -613.754425 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -613.754425 (E_RNA) where: Base-Base interactions energy: -410.531 where: short stacking energy: -168.102 Base-Backbone interact. energy: -1.548 local terms energy: -201.674777 where: bonds (distance) C4'-P energy: -41.818 bonds (distance) P-C4' energy: -37.109 flat angles C4'-P-C4' energy: -46.838 flat angles P-C4'-P energy: -27.060 tors. eta vs tors. theta energy: -48.850 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 190 Temperature: 1.100000 Total energy: -514.721869 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.721869 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.721869 (E_RNA) where: Base-Base interactions energy: -339.431 where: short stacking energy: -152.354 Base-Backbone interact. energy: -0.249 local terms energy: -175.042140 where: bonds (distance) C4'-P energy: -38.913 bonds (distance) P-C4' energy: -33.928 flat angles C4'-P-C4' energy: -37.720 flat angles P-C4'-P energy: -32.338 tors. eta vs tors. theta energy: -32.142 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 190 Temperature: 1.150000 Total energy: -589.234139 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.234139 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.234139 (E_RNA) where: Base-Base interactions energy: -386.151 where: short stacking energy: -169.164 Base-Backbone interact. energy: -0.788 local terms energy: -202.295003 where: bonds (distance) C4'-P energy: -37.702 bonds (distance) P-C4' energy: -45.074 flat angles C4'-P-C4' energy: -36.019 flat angles P-C4'-P energy: -30.047 tors. eta vs tors. theta energy: -53.453 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 190 Temperature: 1.200000 Total energy: -501.036524 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -501.036524 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.036524 (E_RNA) where: Base-Base interactions energy: -325.476 where: short stacking energy: -140.760 Base-Backbone interact. energy: -0.931 local terms energy: -174.628791 where: bonds (distance) C4'-P energy: -36.217 bonds (distance) P-C4' energy: -40.877 flat angles C4'-P-C4' energy: -36.210 flat angles P-C4'-P energy: -20.819 tors. eta vs tors. theta energy: -40.505 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 190 Temperature: 1.250000 Total energy: -363.931441 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -363.931441 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -363.931441 (E_RNA) where: Base-Base interactions energy: -220.666 where: short stacking energy: -115.099 Base-Backbone interact. energy: -0.077 local terms energy: -143.188229 where: bonds (distance) C4'-P energy: -32.332 bonds (distance) P-C4' energy: -38.498 flat angles C4'-P-C4' energy: -32.576 flat angles P-C4'-P energy: -19.141 tors. eta vs tors. theta energy: -20.641 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 190 Temperature: 1.300000 Total energy: -284.851824 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -284.851824 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -284.851824 (E_RNA) where: Base-Base interactions energy: -150.572 where: short stacking energy: -84.888 Base-Backbone interact. energy: -0.649 local terms energy: -133.631540 where: bonds (distance) C4'-P energy: -30.616 bonds (distance) P-C4' energy: -40.508 flat angles C4'-P-C4' energy: -34.964 flat angles P-C4'-P energy: -21.037 tors. eta vs tors. theta energy: -6.508 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: 10, replica: 10 ===================================== Write number: 190 Temperature: 1.350000 Total energy: -207.961852 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -207.961852 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -207.961852 (E_RNA) where: Base-Base interactions energy: -101.176 where: short stacking energy: -56.479 Base-Backbone interact. energy: 1.635 local terms energy: -108.420860 where: bonds (distance) C4'-P energy: -33.831 bonds (distance) P-C4' energy: -29.751 flat angles C4'-P-C4' energy: -22.971 flat angles P-C4'-P energy: -21.029 tors. eta vs tors. theta energy: -0.840 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 191 Temperature: 0.900000 Total energy: -703.925048 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -703.925048 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -703.925048 (E_RNA) where: Base-Base interactions energy: -483.232 where: short stacking energy: -212.503 Base-Backbone interact. energy: 0.452 local terms energy: -221.144766 where: bonds (distance) C4'-P energy: -42.022 bonds (distance) P-C4' energy: -38.499 flat angles C4'-P-C4' energy: -45.878 flat angles P-C4'-P energy: -31.510 tors. eta vs tors. theta energy: -63.235 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 191 Temperature: 0.950000 Total energy: -689.471863 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -689.471863 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -689.471863 (E_RNA) where: Base-Base interactions energy: -480.172 where: short stacking energy: -197.940 Base-Backbone interact. energy: -0.336 local terms energy: -208.964052 where: bonds (distance) C4'-P energy: -41.531 bonds (distance) P-C4' energy: -34.303 flat angles C4'-P-C4' energy: -41.780 flat angles P-C4'-P energy: -28.386 tors. eta vs tors. theta energy: -62.965 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: 3, replica: 3 ===================================== Write number: 191 Temperature: 1.000000 Total energy: -646.419205 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -646.419205 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -646.419205 (E_RNA) where: Base-Base interactions energy: -445.109 where: short stacking energy: -176.855 Base-Backbone interact. energy: -0.642 local terms energy: -200.668219 where: bonds (distance) C4'-P energy: -38.362 bonds (distance) P-C4' energy: -41.851 flat angles C4'-P-C4' energy: -40.239 flat angles P-C4'-P energy: -27.849 tors. eta vs tors. theta energy: -52.366 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 191 Temperature: 1.050000 Total energy: -608.753102 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.753102 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.753102 (E_RNA) where: Base-Base interactions energy: -417.767 where: short stacking energy: -170.502 Base-Backbone interact. energy: 1.521 local terms energy: -192.507192 where: bonds (distance) C4'-P energy: -41.114 bonds (distance) P-C4' energy: -32.993 flat angles C4'-P-C4' energy: -45.209 flat angles P-C4'-P energy: -21.615 tors. eta vs tors. theta energy: -51.576 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 191 Temperature: 1.100000 Total energy: -501.554723 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -501.554723 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.554723 (E_RNA) where: Base-Base interactions energy: -309.830 where: short stacking energy: -152.857 Base-Backbone interact. energy: -0.291 local terms energy: -191.433941 where: bonds (distance) C4'-P energy: -40.584 bonds (distance) P-C4' energy: -40.512 flat angles C4'-P-C4' energy: -41.768 flat angles P-C4'-P energy: -26.648 tors. eta vs tors. theta energy: -41.922 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 191 Temperature: 1.150000 Total energy: -577.406190 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.406190 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.406190 (E_RNA) where: Base-Base interactions energy: -384.982 where: short stacking energy: -163.531 Base-Backbone interact. energy: 0.532 local terms energy: -192.956203 where: bonds (distance) C4'-P energy: -39.237 bonds (distance) P-C4' energy: -30.596 flat angles C4'-P-C4' energy: -30.818 flat angles P-C4'-P energy: -32.737 tors. eta vs tors. theta energy: -59.569 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 191 Temperature: 1.200000 Total energy: -481.776995 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -481.776995 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -481.776995 (E_RNA) where: Base-Base interactions energy: -320.917 where: short stacking energy: -124.511 Base-Backbone interact. energy: -0.637 local terms energy: -160.222835 where: bonds (distance) C4'-P energy: -30.220 bonds (distance) P-C4' energy: -37.190 flat angles C4'-P-C4' energy: -38.945 flat angles P-C4'-P energy: -22.074 tors. eta vs tors. theta energy: -31.795 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 191 Temperature: 1.250000 Total energy: -367.245480 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -367.245480 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -367.245480 (E_RNA) where: Base-Base interactions energy: -206.042 where: short stacking energy: -102.183 Base-Backbone interact. energy: -1.301 local terms energy: -159.903077 where: bonds (distance) C4'-P energy: -41.055 bonds (distance) P-C4' energy: -35.012 flat angles C4'-P-C4' energy: -36.182 flat angles P-C4'-P energy: -30.836 tors. eta vs tors. theta energy: -16.818 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: 9, replica: 9 ===================================== Write number: 191 Temperature: 1.300000 Total energy: -280.935996 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -280.935996 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -280.935996 (E_RNA) where: Base-Base interactions energy: -148.539 where: short stacking energy: -79.064 Base-Backbone interact. energy: -0.120 local terms energy: -132.276469 where: bonds (distance) C4'-P energy: -29.924 bonds (distance) P-C4' energy: -43.574 flat angles C4'-P-C4' energy: -33.538 flat angles P-C4'-P energy: -17.144 tors. eta vs tors. theta energy: -8.096 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 191 Temperature: 1.350000 Total energy: -245.676568 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -245.676568 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -245.676568 (E_RNA) where: Base-Base interactions energy: -128.128 where: short stacking energy: -82.964 Base-Backbone interact. energy: -0.792 local terms energy: -116.756799 where: bonds (distance) C4'-P energy: -38.660 bonds (distance) P-C4' energy: -32.300 flat angles C4'-P-C4' energy: -33.636 flat angles P-C4'-P energy: -6.545 tors. eta vs tors. theta energy: -5.615 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 192 Temperature: 0.900000 Total energy: -694.887760 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -694.887760 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -694.887760 (E_RNA) where: Base-Base interactions energy: -482.965 where: short stacking energy: -204.002 Base-Backbone interact. energy: -0.154 local terms energy: -211.768998 where: bonds (distance) C4'-P energy: -33.364 bonds (distance) P-C4' energy: -41.272 flat angles C4'-P-C4' energy: -42.401 flat angles P-C4'-P energy: -36.145 tors. eta vs tors. theta energy: -58.587 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 192 Temperature: 0.950000 Total energy: -683.764476 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -683.764476 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -683.764476 (E_RNA) where: Base-Base interactions energy: -457.820 where: short stacking energy: -199.164 Base-Backbone interact. energy: -1.448 local terms energy: -224.497246 where: bonds (distance) C4'-P energy: -37.240 bonds (distance) P-C4' energy: -45.079 flat angles C4'-P-C4' energy: -48.388 flat angles P-C4'-P energy: -32.271 tors. eta vs tors. theta energy: -61.519 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 192 Temperature: 1.000000 Total energy: -676.343470 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -676.343470 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -676.343470 (E_RNA) where: Base-Base interactions energy: -466.411 where: short stacking energy: -184.468 Base-Backbone interact. energy: -0.988 local terms energy: -208.943818 where: bonds (distance) C4'-P energy: -38.104 bonds (distance) P-C4' energy: -37.112 flat angles C4'-P-C4' energy: -46.014 flat angles P-C4'-P energy: -33.293 tors. eta vs tors. theta energy: -54.421 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 192 Temperature: 1.050000 Total energy: -605.916680 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.916680 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.916680 (E_RNA) where: Base-Base interactions energy: -415.709 where: short stacking energy: -189.808 Base-Backbone interact. energy: -0.597 local terms energy: -189.611044 where: bonds (distance) C4'-P energy: -31.900 bonds (distance) P-C4' energy: -36.430 flat angles C4'-P-C4' energy: -46.891 flat angles P-C4'-P energy: -20.509 tors. eta vs tors. theta energy: -53.881 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: 2 ===================================== Write number: 192 Temperature: 1.100000 Total energy: -589.419696 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.419696 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.419696 (E_RNA) where: Base-Base interactions energy: -382.102 where: short stacking energy: -172.611 Base-Backbone interact. energy: 0.526 local terms energy: -207.843960 where: bonds (distance) C4'-P energy: -41.940 bonds (distance) P-C4' energy: -33.407 flat angles C4'-P-C4' energy: -47.881 flat angles P-C4'-P energy: -27.364 tors. eta vs tors. theta energy: -57.252 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 192 Temperature: 1.150000 Total energy: -532.603701 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.603701 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.603701 (E_RNA) where: Base-Base interactions energy: -337.533 where: short stacking energy: -163.030 Base-Backbone interact. energy: -0.742 local terms energy: -194.329084 where: bonds (distance) C4'-P energy: -30.605 bonds (distance) P-C4' energy: -46.148 flat angles C4'-P-C4' energy: -45.610 flat angles P-C4'-P energy: -24.894 tors. eta vs tors. theta energy: -47.073 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 192 Temperature: 1.200000 Total energy: -471.543896 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -471.543896 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -471.543896 (E_RNA) where: Base-Base interactions energy: -320.856 where: short stacking energy: -128.779 Base-Backbone interact. energy: -0.954 local terms energy: -149.733938 where: bonds (distance) C4'-P energy: -32.643 bonds (distance) P-C4' energy: -40.375 flat angles C4'-P-C4' energy: -29.450 flat angles P-C4'-P energy: -18.481 tors. eta vs tors. theta energy: -28.786 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: 8, replica: 5 ===================================== Write number: 192 Temperature: 1.250000 Total energy: -396.819592 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -396.819592 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -396.819592 (E_RNA) where: Base-Base interactions energy: -240.291 where: short stacking energy: -123.420 Base-Backbone interact. energy: -0.596 local terms energy: -155.933131 where: bonds (distance) C4'-P energy: -36.058 bonds (distance) P-C4' energy: -41.620 flat angles C4'-P-C4' energy: -41.093 flat angles P-C4'-P energy: -19.510 tors. eta vs tors. theta energy: -17.651 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: 10 ===================================== Write number: 192 Temperature: 1.300000 Total energy: -330.288398 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -330.288398 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -330.288398 (E_RNA) where: Base-Base interactions energy: -193.737 where: short stacking energy: -98.961 Base-Backbone interact. energy: -0.189 local terms energy: -136.363369 where: bonds (distance) C4'-P energy: -35.540 bonds (distance) P-C4' energy: -38.576 flat angles C4'-P-C4' energy: -30.720 flat angles P-C4'-P energy: -24.834 tors. eta vs tors. theta energy: -6.693 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 192 Temperature: 1.350000 Total energy: -282.255440 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -282.255440 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -282.255440 (E_RNA) where: Base-Base interactions energy: -156.308 where: short stacking energy: -73.422 Base-Backbone interact. energy: -0.617 local terms energy: -125.330800 where: bonds (distance) C4'-P energy: -32.712 bonds (distance) P-C4' energy: -37.042 flat angles C4'-P-C4' energy: -32.308 flat angles P-C4'-P energy: -24.196 tors. eta vs tors. theta energy: 0.927 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 193 Temperature: 0.900000 Total energy: -686.581064 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -686.581064 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -686.581064 (E_RNA) where: Base-Base interactions energy: -462.751 where: short stacking energy: -208.379 Base-Backbone interact. energy: -0.388 local terms energy: -223.442414 where: bonds (distance) C4'-P energy: -42.879 bonds (distance) P-C4' energy: -33.762 flat angles C4'-P-C4' energy: -46.392 flat angles P-C4'-P energy: -38.111 tors. eta vs tors. theta energy: -62.297 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 193 Temperature: 0.950000 Total energy: -698.471214 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -698.471214 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -698.471214 (E_RNA) where: Base-Base interactions energy: -474.827 where: short stacking energy: -202.319 Base-Backbone interact. energy: -0.594 local terms energy: -223.049765 where: bonds (distance) C4'-P energy: -36.875 bonds (distance) P-C4' energy: -43.356 flat angles C4'-P-C4' energy: -49.509 flat angles P-C4'-P energy: -30.443 tors. eta vs tors. theta energy: -62.867 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: 3, replica: 3 ===================================== Write number: 193 Temperature: 1.000000 Total energy: -684.530578 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -684.530578 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -684.530578 (E_RNA) where: Base-Base interactions energy: -466.564 where: short stacking energy: -203.144 Base-Backbone interact. energy: -0.383 local terms energy: -217.582999 where: bonds (distance) C4'-P energy: -36.903 bonds (distance) P-C4' energy: -42.347 flat angles C4'-P-C4' energy: -48.296 flat angles P-C4'-P energy: -32.854 tors. eta vs tors. theta energy: -57.183 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: 4, replica: 1 ===================================== Write number: 193 Temperature: 1.050000 Total energy: -596.854602 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.854602 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.854602 (E_RNA) where: Base-Base interactions energy: -404.101 where: short stacking energy: -178.778 Base-Backbone interact. energy: -1.331 local terms energy: -191.422861 where: bonds (distance) C4'-P energy: -37.922 bonds (distance) P-C4' energy: -37.034 flat angles C4'-P-C4' energy: -42.211 flat angles P-C4'-P energy: -26.908 tors. eta vs tors. theta energy: -47.347 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 193 Temperature: 1.100000 Total energy: -603.682813 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.682813 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.682813 (E_RNA) where: Base-Base interactions energy: -398.191 where: short stacking energy: -184.482 Base-Backbone interact. energy: 0.630 local terms energy: -206.122316 where: bonds (distance) C4'-P energy: -37.814 bonds (distance) P-C4' energy: -31.117 flat angles C4'-P-C4' energy: -43.849 flat angles P-C4'-P energy: -30.592 tors. eta vs tors. theta energy: -62.749 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: 6 ===================================== Write number: 193 Temperature: 1.150000 Total energy: -496.944864 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -496.944864 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -496.944864 (E_RNA) where: Base-Base interactions energy: -342.586 where: short stacking energy: -147.086 Base-Backbone interact. energy: -0.421 local terms energy: -153.937985 where: bonds (distance) C4'-P energy: -34.307 bonds (distance) P-C4' energy: -25.194 flat angles C4'-P-C4' energy: -36.064 flat angles P-C4'-P energy: -27.282 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: 7, replica: 8 ===================================== Write number: 193 Temperature: 1.200000 Total energy: -497.303699 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -497.303699 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.303699 (E_RNA) where: Base-Base interactions energy: -323.111 where: short stacking energy: -146.726 Base-Backbone interact. energy: -0.036 local terms energy: -174.156316 where: bonds (distance) C4'-P energy: -33.469 bonds (distance) P-C4' energy: -38.954 flat angles C4'-P-C4' energy: -35.949 flat angles P-C4'-P energy: -24.852 tors. eta vs tors. theta energy: -40.933 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: 5 ===================================== Write number: 193 Temperature: 1.250000 Total energy: -399.593600 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -399.593600 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -399.593600 (E_RNA) where: Base-Base interactions energy: -249.628 where: short stacking energy: -126.317 Base-Backbone interact. energy: -0.803 local terms energy: -149.162032 where: bonds (distance) C4'-P energy: -37.773 bonds (distance) P-C4' energy: -31.906 flat angles C4'-P-C4' energy: -36.575 flat angles P-C4'-P energy: -19.960 tors. eta vs tors. theta energy: -22.948 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: 10 ===================================== Write number: 193 Temperature: 1.300000 Total energy: -312.039514 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -312.039514 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -312.039514 (E_RNA) where: Base-Base interactions energy: -185.876 where: short stacking energy: -96.646 Base-Backbone interact. energy: -1.254 local terms energy: -124.908587 where: bonds (distance) C4'-P energy: -21.117 bonds (distance) P-C4' energy: -34.609 flat angles C4'-P-C4' energy: -33.435 flat angles P-C4'-P energy: -25.758 tors. eta vs tors. theta energy: -9.990 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: 10, replica: 9 ===================================== Write number: 193 Temperature: 1.350000 Total energy: -311.068126 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -311.068126 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -311.068126 (E_RNA) where: Base-Base interactions energy: -172.911 where: short stacking energy: -85.994 Base-Backbone interact. energy: -0.743 local terms energy: -137.414378 where: bonds (distance) C4'-P energy: -32.900 bonds (distance) P-C4' energy: -35.318 flat angles C4'-P-C4' energy: -38.308 flat angles P-C4'-P energy: -26.083 tors. eta vs tors. theta energy: -4.805 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: 4 ===================================== Write number: 194 Temperature: 0.900000 Total energy: -705.207127 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -705.207127 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -705.207127 (E_RNA) where: Base-Base interactions energy: -470.541 where: short stacking energy: -197.927 Base-Backbone interact. energy: -2.238 local terms energy: -232.428239 where: bonds (distance) C4'-P energy: -45.995 bonds (distance) P-C4' energy: -42.985 flat angles C4'-P-C4' energy: -50.080 flat angles P-C4'-P energy: -31.476 tors. eta vs tors. theta energy: -61.892 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 194 Temperature: 0.950000 Total energy: -680.156306 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -680.156306 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -680.156306 (E_RNA) where: Base-Base interactions energy: -447.648 where: short stacking energy: -212.684 Base-Backbone interact. energy: 0.492 local terms energy: -233.001236 where: bonds (distance) C4'-P energy: -42.739 bonds (distance) P-C4' energy: -44.578 flat angles C4'-P-C4' energy: -43.217 flat angles P-C4'-P energy: -33.431 tors. eta vs tors. theta energy: -69.036 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: 194 Temperature: 1.000000 Total energy: -671.733522 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -671.733522 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -671.733522 (E_RNA) where: Base-Base interactions energy: -468.946 where: short stacking energy: -189.588 Base-Backbone interact. energy: -0.653 local terms energy: -202.134602 where: bonds (distance) C4'-P energy: -31.450 bonds (distance) P-C4' energy: -35.196 flat angles C4'-P-C4' energy: -46.368 flat angles P-C4'-P energy: -31.862 tors. eta vs tors. theta energy: -57.258 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 194 Temperature: 1.050000 Total energy: -589.476006 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.476006 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.476006 (E_RNA) where: Base-Base interactions energy: -400.375 where: short stacking energy: -179.386 Base-Backbone interact. energy: -0.272 local terms energy: -188.829266 where: bonds (distance) C4'-P energy: -39.232 bonds (distance) P-C4' energy: -37.446 flat angles C4'-P-C4' energy: -39.223 flat angles P-C4'-P energy: -27.532 tors. eta vs tors. theta energy: -45.397 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: 5, replica: 2 ===================================== Write number: 194 Temperature: 1.100000 Total energy: -610.579951 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.579951 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.579951 (E_RNA) where: Base-Base interactions energy: -405.987 where: short stacking energy: -165.061 Base-Backbone interact. energy: 1.222 local terms energy: -205.814891 where: bonds (distance) C4'-P energy: -35.584 bonds (distance) P-C4' energy: -39.151 flat angles C4'-P-C4' energy: -44.955 flat angles P-C4'-P energy: -29.732 tors. eta vs tors. theta energy: -56.392 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: 6 ===================================== Write number: 194 Temperature: 1.150000 Total energy: -502.414613 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -502.414613 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.414613 (E_RNA) where: Base-Base interactions energy: -333.912 where: short stacking energy: -145.246 Base-Backbone interact. energy: -0.212 local terms energy: -168.290478 where: bonds (distance) C4'-P energy: -40.612 bonds (distance) P-C4' energy: -37.492 flat angles C4'-P-C4' energy: -32.857 flat angles P-C4'-P energy: -23.670 tors. eta vs tors. theta energy: -33.659 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: 7, replica: 8 ===================================== Write number: 194 Temperature: 1.200000 Total energy: -482.970675 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -482.970675 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -482.970675 (E_RNA) where: Base-Base interactions energy: -318.490 where: short stacking energy: -147.095 Base-Backbone interact. energy: -0.478 local terms energy: -164.002680 where: bonds (distance) C4'-P energy: -32.536 bonds (distance) P-C4' energy: -37.479 flat angles C4'-P-C4' energy: -32.091 flat angles P-C4'-P energy: -21.594 tors. eta vs tors. theta energy: -40.302 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: 8, replica: 5 ===================================== Write number: 194 Temperature: 1.250000 Total energy: -401.923980 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -401.923980 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -401.923980 (E_RNA) where: Base-Base interactions energy: -246.223 where: short stacking energy: -116.273 Base-Backbone interact. energy: -1.035 local terms energy: -154.666023 where: bonds (distance) C4'-P energy: -40.254 bonds (distance) P-C4' energy: -35.323 flat angles C4'-P-C4' energy: -26.408 flat angles P-C4'-P energy: -23.843 tors. eta vs tors. theta energy: -28.837 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: 9 ===================================== Write number: 194 Temperature: 1.300000 Total energy: -303.835504 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -303.835504 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -303.835504 (E_RNA) where: Base-Base interactions energy: -182.147 where: short stacking energy: -87.680 Base-Backbone interact. energy: -3.474 local terms energy: -118.214497 where: bonds (distance) C4'-P energy: -29.476 bonds (distance) P-C4' energy: -26.134 flat angles C4'-P-C4' energy: -30.183 flat angles P-C4'-P energy: -24.167 tors. eta vs tors. theta energy: -8.255 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: 10, replica: 10 ===================================== Write number: 194 Temperature: 1.350000 Total energy: -307.720281 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -307.720281 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -307.720281 (E_RNA) where: Base-Base interactions energy: -170.641 where: short stacking energy: -76.301 Base-Backbone interact. energy: -0.606 local terms energy: -136.472981 where: bonds (distance) C4'-P energy: -33.190 bonds (distance) P-C4' energy: -38.235 flat angles C4'-P-C4' energy: -31.477 flat angles P-C4'-P energy: -22.006 tors. eta vs tors. theta energy: -11.566 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: 4 ===================================== Write number: 195 Temperature: 0.900000 Total energy: -696.013273 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -696.013273 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -696.013273 (E_RNA) where: Base-Base interactions energy: -456.750 where: short stacking energy: -209.123 Base-Backbone interact. energy: -0.665 local terms energy: -238.598442 where: bonds (distance) C4'-P energy: -45.674 bonds (distance) P-C4' energy: -47.155 flat angles C4'-P-C4' energy: -45.208 flat angles P-C4'-P energy: -36.536 tors. eta vs tors. theta energy: -64.026 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 195 Temperature: 0.950000 Total energy: -684.074992 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -684.074992 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -684.074992 (E_RNA) where: Base-Base interactions energy: -469.249 where: short stacking energy: -192.561 Base-Backbone interact. energy: -3.018 local terms energy: -211.808255 where: bonds (distance) C4'-P energy: -38.083 bonds (distance) P-C4' energy: -45.435 flat angles C4'-P-C4' energy: -40.640 flat angles P-C4'-P energy: -28.211 tors. eta vs tors. theta energy: -59.439 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: 195 Temperature: 1.000000 Total energy: -664.637137 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -664.637137 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -664.637137 (E_RNA) where: Base-Base interactions energy: -447.227 where: short stacking energy: -192.326 Base-Backbone interact. energy: -0.074 local terms energy: -217.336390 where: bonds (distance) C4'-P energy: -41.954 bonds (distance) P-C4' energy: -36.030 flat angles C4'-P-C4' energy: -46.384 flat angles P-C4'-P energy: -28.727 tors. eta vs tors. theta energy: -64.241 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 195 Temperature: 1.050000 Total energy: -603.824415 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.824415 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.824415 (E_RNA) where: Base-Base interactions energy: -387.513 where: short stacking energy: -178.682 Base-Backbone interact. energy: -0.076 local terms energy: -216.235586 where: bonds (distance) C4'-P energy: -35.598 bonds (distance) P-C4' energy: -39.757 flat angles C4'-P-C4' energy: -43.687 flat angles P-C4'-P energy: -31.523 tors. eta vs tors. theta energy: -65.671 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 195 Temperature: 1.100000 Total energy: -589.027525 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.027525 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.027525 (E_RNA) where: Base-Base interactions energy: -408.428 where: short stacking energy: -166.962 Base-Backbone interact. energy: -1.631 local terms energy: -178.968923 where: bonds (distance) C4'-P energy: -32.063 bonds (distance) P-C4' energy: -36.801 flat angles C4'-P-C4' energy: -38.433 flat angles P-C4'-P energy: -26.807 tors. eta vs tors. theta energy: -44.865 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: 8 ===================================== Write number: 195 Temperature: 1.150000 Total energy: -490.473501 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -490.473501 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.473501 (E_RNA) where: Base-Base interactions energy: -308.372 where: short stacking energy: -147.738 Base-Backbone interact. energy: -0.971 local terms energy: -181.130431 where: bonds (distance) C4'-P energy: -34.300 bonds (distance) P-C4' energy: -46.834 flat angles C4'-P-C4' energy: -39.927 flat angles P-C4'-P energy: -22.018 tors. eta vs tors. theta energy: -38.051 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 195 Temperature: 1.200000 Total energy: -458.122647 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -458.122647 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -458.122647 (E_RNA) where: Base-Base interactions energy: -289.489 where: short stacking energy: -136.522 Base-Backbone interact. energy: -1.279 local terms energy: -167.354096 where: bonds (distance) C4'-P energy: -39.332 bonds (distance) P-C4' energy: -44.891 flat angles C4'-P-C4' energy: -34.558 flat angles P-C4'-P energy: -19.476 tors. eta vs tors. theta energy: -29.098 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: 8, replica: 5 ===================================== Write number: 195 Temperature: 1.250000 Total energy: -414.921031 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -414.921031 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -414.921031 (E_RNA) where: Base-Base interactions energy: -264.031 where: short stacking energy: -128.072 Base-Backbone interact. energy: 0.359 local terms energy: -151.249641 where: bonds (distance) C4'-P energy: -34.283 bonds (distance) P-C4' energy: -38.441 flat angles C4'-P-C4' energy: -28.478 flat angles P-C4'-P energy: -11.447 tors. eta vs tors. theta energy: -38.601 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 195 Temperature: 1.300000 Total energy: -311.893028 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -311.893028 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -311.893028 (E_RNA) where: Base-Base interactions energy: -191.729 where: short stacking energy: -109.107 Base-Backbone interact. energy: -0.534 local terms energy: -119.629884 where: bonds (distance) C4'-P energy: -28.601 bonds (distance) P-C4' energy: -36.967 flat angles C4'-P-C4' energy: -30.486 flat angles P-C4'-P energy: -14.873 tors. eta vs tors. theta energy: -8.703 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 195 Temperature: 1.350000 Total energy: -343.487623 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -343.487623 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -343.487623 (E_RNA) where: Base-Base interactions energy: -213.059 where: short stacking energy: -83.881 Base-Backbone interact. energy: -2.568 local terms energy: -127.861014 where: bonds (distance) C4'-P energy: -29.231 bonds (distance) P-C4' energy: -31.342 flat angles C4'-P-C4' energy: -34.034 flat angles P-C4'-P energy: -17.371 tors. eta vs tors. theta energy: -15.883 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 196 Temperature: 0.900000 Total energy: -698.362333 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -698.362333 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -698.362333 (E_RNA) where: Base-Base interactions energy: -471.491 where: short stacking energy: -202.818 Base-Backbone interact. energy: -1.001 local terms energy: -225.870302 where: bonds (distance) C4'-P energy: -38.672 bonds (distance) P-C4' energy: -47.603 flat angles C4'-P-C4' energy: -44.994 flat angles P-C4'-P energy: -34.155 tors. eta vs tors. theta energy: -60.447 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: 3 ===================================== Write number: 196 Temperature: 0.950000 Total energy: -683.263850 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -683.263850 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -683.263850 (E_RNA) where: Base-Base interactions energy: -479.745 where: short stacking energy: -192.052 Base-Backbone interact. energy: -1.545 local terms energy: -201.973516 where: bonds (distance) C4'-P energy: -37.994 bonds (distance) P-C4' energy: -40.285 flat angles C4'-P-C4' energy: -40.473 flat angles P-C4'-P energy: -29.212 tors. eta vs tors. theta energy: -54.009 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: 3, replica: 7 ===================================== Write number: 196 Temperature: 1.000000 Total energy: -647.272201 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -647.272201 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -647.272201 (E_RNA) where: Base-Base interactions energy: -430.960 where: short stacking energy: -193.528 Base-Backbone interact. energy: -0.250 local terms energy: -216.062266 where: bonds (distance) C4'-P energy: -35.188 bonds (distance) P-C4' energy: -40.636 flat angles C4'-P-C4' energy: -46.985 flat angles P-C4'-P energy: -32.033 tors. eta vs tors. theta energy: -61.220 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: 2 ===================================== Write number: 196 Temperature: 1.050000 Total energy: -631.985061 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -631.985061 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -631.985061 (E_RNA) where: Base-Base interactions energy: -415.342 where: short stacking energy: -185.422 Base-Backbone interact. energy: -0.246 local terms energy: -216.397401 where: bonds (distance) C4'-P energy: -38.095 bonds (distance) P-C4' energy: -44.285 flat angles C4'-P-C4' energy: -39.238 flat angles P-C4'-P energy: -32.695 tors. eta vs tors. theta energy: -62.084 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 196 Temperature: 1.100000 Total energy: -583.396124 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.396124 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.396124 (E_RNA) where: Base-Base interactions energy: -392.731 where: short stacking energy: -164.243 Base-Backbone interact. energy: -0.427 local terms energy: -190.238163 where: bonds (distance) C4'-P energy: -41.019 bonds (distance) P-C4' energy: -36.880 flat angles C4'-P-C4' energy: -43.716 flat angles P-C4'-P energy: -24.677 tors. eta vs tors. theta energy: -43.946 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: 8 ===================================== Write number: 196 Temperature: 1.150000 Total energy: -498.703839 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -498.703839 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.703839 (E_RNA) where: Base-Base interactions energy: -327.915 where: short stacking energy: -151.217 Base-Backbone interact. energy: -0.292 local terms energy: -170.497127 where: bonds (distance) C4'-P energy: -32.141 bonds (distance) P-C4' energy: -39.892 flat angles C4'-P-C4' energy: -35.365 flat angles P-C4'-P energy: -18.575 tors. eta vs tors. theta energy: -44.525 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 196 Temperature: 1.200000 Total energy: -392.376115 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -392.376115 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -392.376115 (E_RNA) where: Base-Base interactions energy: -226.427 where: short stacking energy: -108.509 Base-Backbone interact. energy: -0.953 local terms energy: -164.996253 where: bonds (distance) C4'-P energy: -44.818 bonds (distance) P-C4' energy: -39.757 flat angles C4'-P-C4' energy: -32.855 flat angles P-C4'-P energy: -22.204 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: 8, replica: 6 ===================================== Write number: 196 Temperature: 1.250000 Total energy: -420.998535 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -420.998535 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -420.998535 (E_RNA) where: Base-Base interactions energy: -274.983 where: short stacking energy: -120.582 Base-Backbone interact. energy: 0.471 local terms energy: -146.486041 where: bonds (distance) C4'-P energy: -32.499 bonds (distance) P-C4' energy: -40.780 flat angles C4'-P-C4' energy: -21.804 flat angles P-C4'-P energy: -17.961 tors. eta vs tors. theta energy: -33.443 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: 10 ===================================== Write number: 196 Temperature: 1.300000 Total energy: -314.531176 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -314.531176 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -314.531176 (E_RNA) where: Base-Base interactions energy: -170.923 where: short stacking energy: -83.101 Base-Backbone interact. energy: -0.860 local terms energy: -142.748629 where: bonds (distance) C4'-P energy: -28.310 bonds (distance) P-C4' energy: -43.453 flat angles C4'-P-C4' energy: -30.738 flat angles P-C4'-P energy: -27.446 tors. eta vs tors. theta energy: -12.801 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: 9 ===================================== Write number: 196 Temperature: 1.350000 Total energy: -320.019905 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -320.019905 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -320.019905 (E_RNA) where: Base-Base interactions energy: -165.835 where: short stacking energy: -87.101 Base-Backbone interact. energy: -0.641 local terms energy: -153.544129 where: bonds (distance) C4'-P energy: -43.142 bonds (distance) P-C4' energy: -41.574 flat angles C4'-P-C4' energy: -31.552 flat angles P-C4'-P energy: -22.189 tors. eta vs tors. theta energy: -15.087 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 197 Temperature: 0.900000 Total energy: -708.078847 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -708.078847 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -708.078847 (E_RNA) where: Base-Base interactions energy: -487.675 where: short stacking energy: -205.558 Base-Backbone interact. energy: -3.406 local terms energy: -216.998289 where: bonds (distance) C4'-P energy: -41.412 bonds (distance) P-C4' energy: -39.072 flat angles C4'-P-C4' energy: -47.230 flat angles P-C4'-P energy: -30.504 tors. eta vs tors. theta energy: -58.781 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 197 Temperature: 0.950000 Total energy: -685.395631 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -685.395631 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -685.395631 (E_RNA) where: Base-Base interactions energy: -462.063 where: short stacking energy: -184.205 Base-Backbone interact. energy: -1.281 local terms energy: -222.051355 where: bonds (distance) C4'-P energy: -44.345 bonds (distance) P-C4' energy: -36.736 flat angles C4'-P-C4' energy: -41.441 flat angles P-C4'-P energy: -33.965 tors. eta vs tors. theta energy: -65.564 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 197 Temperature: 1.000000 Total energy: -648.559462 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -648.559462 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -648.559462 (E_RNA) where: Base-Base interactions energy: -446.100 where: short stacking energy: -199.760 Base-Backbone interact. energy: 0.140 local terms energy: -202.599682 where: bonds (distance) C4'-P energy: -35.115 bonds (distance) P-C4' energy: -33.314 flat angles C4'-P-C4' energy: -44.423 flat angles P-C4'-P energy: -28.805 tors. eta vs tors. theta energy: -60.944 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 197 Temperature: 1.050000 Total energy: -635.930967 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -635.930967 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -635.930967 (E_RNA) where: Base-Base interactions energy: -421.224 where: short stacking energy: -205.629 Base-Backbone interact. energy: -0.079 local terms energy: -214.627682 where: bonds (distance) C4'-P energy: -38.714 bonds (distance) P-C4' energy: -34.452 flat angles C4'-P-C4' energy: -41.982 flat angles P-C4'-P energy: -31.238 tors. eta vs tors. theta energy: -68.241 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 197 Temperature: 1.100000 Total energy: -578.151716 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.151716 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.151716 (E_RNA) where: Base-Base interactions energy: -393.534 where: short stacking energy: -174.962 Base-Backbone interact. energy: -0.038 local terms energy: -184.580278 where: bonds (distance) C4'-P energy: -36.343 bonds (distance) P-C4' energy: -41.242 flat angles C4'-P-C4' energy: -30.860 flat angles P-C4'-P energy: -26.773 tors. eta vs tors. theta energy: -49.362 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 197 Temperature: 1.150000 Total energy: -491.762785 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -491.762785 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -491.762785 (E_RNA) where: Base-Base interactions energy: -316.664 where: short stacking energy: -151.485 Base-Backbone interact. energy: 2.289 local terms energy: -177.388327 where: bonds (distance) C4'-P energy: -35.656 bonds (distance) P-C4' energy: -41.999 flat angles C4'-P-C4' energy: -28.649 flat angles P-C4'-P energy: -23.359 tors. eta vs tors. theta energy: -47.726 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 197 Temperature: 1.200000 Total energy: -388.952661 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -388.952661 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -388.952661 (E_RNA) where: Base-Base interactions energy: -236.731 where: short stacking energy: -106.556 Base-Backbone interact. energy: -1.137 local terms energy: -151.084849 where: bonds (distance) C4'-P energy: -30.206 bonds (distance) P-C4' energy: -42.565 flat angles C4'-P-C4' energy: -33.573 flat angles P-C4'-P energy: -20.010 tors. eta vs tors. theta energy: -24.731 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 197 Temperature: 1.250000 Total energy: -403.069966 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -403.069966 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -403.069966 (E_RNA) where: Base-Base interactions energy: -271.831 where: short stacking energy: -115.618 Base-Backbone interact. energy: -0.782 local terms energy: -130.456998 where: bonds (distance) C4'-P energy: -34.303 bonds (distance) P-C4' energy: -30.382 flat angles C4'-P-C4' energy: -28.065 flat angles P-C4'-P energy: -19.825 tors. eta vs tors. theta energy: -17.882 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: 10 ===================================== Write number: 197 Temperature: 1.300000 Total energy: -317.526667 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -317.526667 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -317.526667 (E_RNA) where: Base-Base interactions energy: -176.865 where: short stacking energy: -100.835 Base-Backbone interact. energy: -0.212 local terms energy: -140.449797 where: bonds (distance) C4'-P energy: -32.213 bonds (distance) P-C4' energy: -45.630 flat angles C4'-P-C4' energy: -32.668 flat angles P-C4'-P energy: -8.161 tors. eta vs tors. theta energy: -21.778 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: 9 ===================================== Write number: 197 Temperature: 1.350000 Total energy: -361.450430 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -361.450430 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -361.450430 (E_RNA) where: Base-Base interactions energy: -227.774 where: short stacking energy: -110.075 Base-Backbone interact. energy: 0.608 local terms energy: -134.284769 where: bonds (distance) C4'-P energy: -28.556 bonds (distance) P-C4' energy: -29.463 flat angles C4'-P-C4' energy: -26.897 flat angles P-C4'-P energy: -21.465 tors. eta vs tors. theta energy: -27.904 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 198 Temperature: 0.900000 Total energy: -698.875604 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -698.875604 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -698.875604 (E_RNA) where: Base-Base interactions energy: -466.683 where: short stacking energy: -209.498 Base-Backbone interact. energy: 0.302 local terms energy: -232.494693 where: bonds (distance) C4'-P energy: -42.355 bonds (distance) P-C4' energy: -40.472 flat angles C4'-P-C4' energy: -48.051 flat angles P-C4'-P energy: -36.555 tors. eta vs tors. theta energy: -65.062 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 198 Temperature: 0.950000 Total energy: -681.318690 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -681.318690 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -681.318690 (E_RNA) where: Base-Base interactions energy: -464.812 where: short stacking energy: -194.174 Base-Backbone interact. energy: -0.284 local terms energy: -216.223110 where: bonds (distance) C4'-P energy: -44.423 bonds (distance) P-C4' energy: -44.567 flat angles C4'-P-C4' energy: -38.519 flat angles P-C4'-P energy: -30.291 tors. eta vs tors. theta energy: -58.423 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 198 Temperature: 1.000000 Total energy: -661.027430 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -661.027430 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -661.027430 (E_RNA) where: Base-Base interactions energy: -438.123 where: short stacking energy: -196.319 Base-Backbone interact. energy: -0.124 local terms energy: -222.780410 where: bonds (distance) C4'-P energy: -46.928 bonds (distance) P-C4' energy: -40.657 flat angles C4'-P-C4' energy: -42.308 flat angles P-C4'-P energy: -25.901 tors. eta vs tors. theta energy: -66.985 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 198 Temperature: 1.050000 Total energy: -651.968872 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -651.968872 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -651.968872 (E_RNA) where: Base-Base interactions energy: -447.980 where: short stacking energy: -203.602 Base-Backbone interact. energy: -0.138 local terms energy: -203.850468 where: bonds (distance) C4'-P energy: -32.590 bonds (distance) P-C4' energy: -37.805 flat angles C4'-P-C4' energy: -43.292 flat angles P-C4'-P energy: -25.972 tors. eta vs tors. theta energy: -64.191 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 198 Temperature: 1.100000 Total energy: -592.536670 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.536670 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.536670 (E_RNA) where: Base-Base interactions energy: -405.079 where: short stacking energy: -174.953 Base-Backbone interact. energy: 0.523 local terms energy: -187.980295 where: bonds (distance) C4'-P energy: -39.290 bonds (distance) P-C4' energy: -39.686 flat angles C4'-P-C4' energy: -39.646 flat angles P-C4'-P energy: -24.115 tors. eta vs tors. theta energy: -45.244 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: 8 ===================================== Write number: 198 Temperature: 1.150000 Total energy: -505.947583 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -505.947583 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.947583 (E_RNA) where: Base-Base interactions energy: -328.624 where: short stacking energy: -139.680 Base-Backbone interact. energy: -0.433 local terms energy: -176.891181 where: bonds (distance) C4'-P energy: -36.407 bonds (distance) P-C4' energy: -40.316 flat angles C4'-P-C4' energy: -42.411 flat angles P-C4'-P energy: -20.909 tors. eta vs tors. theta energy: -36.847 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 198 Temperature: 1.200000 Total energy: -422.154160 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -422.154160 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -422.154160 (E_RNA) where: Base-Base interactions energy: -273.065 where: short stacking energy: -130.324 Base-Backbone interact. energy: -0.159 local terms energy: -148.929771 where: bonds (distance) C4'-P energy: -39.389 bonds (distance) P-C4' energy: -22.568 flat angles C4'-P-C4' energy: -24.257 flat angles P-C4'-P energy: -34.156 tors. eta vs tors. theta energy: -28.559 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 198 Temperature: 1.250000 Total energy: -387.228795 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -387.228795 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -387.228795 (E_RNA) where: Base-Base interactions energy: -236.525 where: short stacking energy: -125.302 Base-Backbone interact. energy: -0.830 local terms energy: -149.873189 where: bonds (distance) C4'-P energy: -30.475 bonds (distance) P-C4' energy: -41.547 flat angles C4'-P-C4' energy: -31.363 flat angles P-C4'-P energy: -17.460 tors. eta vs tors. theta energy: -29.029 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 198 Temperature: 1.300000 Total energy: -354.012541 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -354.012541 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -354.012541 (E_RNA) where: Base-Base interactions energy: -203.710 where: short stacking energy: -86.121 Base-Backbone interact. energy: -1.449 local terms energy: -148.852973 where: bonds (distance) C4'-P energy: -40.474 bonds (distance) P-C4' energy: -32.851 flat angles C4'-P-C4' energy: -32.330 flat angles P-C4'-P energy: -26.427 tors. eta vs tors. theta energy: -16.772 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: 10 ===================================== Write number: 198 Temperature: 1.350000 Total energy: -298.635325 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -298.635325 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -298.635325 (E_RNA) where: Base-Base interactions energy: -158.970 where: short stacking energy: -74.699 Base-Backbone interact. energy: -0.269 local terms energy: -139.396139 where: bonds (distance) C4'-P energy: -34.120 bonds (distance) P-C4' energy: -35.380 flat angles C4'-P-C4' energy: -37.257 flat angles P-C4'-P energy: -18.881 tors. eta vs tors. theta energy: -13.759 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: 1, replica: 4 ===================================== Write number: 199 Temperature: 0.900000 Total energy: -706.847577 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -706.847577 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -706.847577 (E_RNA) where: Base-Base interactions energy: -478.247 where: short stacking energy: -206.094 Base-Backbone interact. energy: -0.727 local terms energy: -227.873227 where: bonds (distance) C4'-P energy: -40.129 bonds (distance) P-C4' energy: -43.012 flat angles C4'-P-C4' energy: -47.609 flat angles P-C4'-P energy: -31.989 tors. eta vs tors. theta energy: -65.134 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 199 Temperature: 0.950000 Total energy: -666.507657 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -666.507657 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -666.507657 (E_RNA) where: Base-Base interactions energy: -442.409 where: short stacking energy: -208.375 Base-Backbone interact. energy: -0.836 local terms energy: -223.262121 where: bonds (distance) C4'-P energy: -36.219 bonds (distance) P-C4' energy: -42.708 flat angles C4'-P-C4' energy: -42.811 flat angles P-C4'-P energy: -32.667 tors. eta vs tors. theta energy: -68.857 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: 3, replica: 3 ===================================== Write number: 199 Temperature: 1.000000 Total energy: -664.802966 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -664.802966 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -664.802966 (E_RNA) where: Base-Base interactions energy: -453.060 where: short stacking energy: -195.867 Base-Backbone interact. energy: 0.020 local terms energy: -211.763285 where: bonds (distance) C4'-P energy: -39.065 bonds (distance) P-C4' energy: -34.307 flat angles C4'-P-C4' energy: -47.807 flat angles P-C4'-P energy: -32.914 tors. eta vs tors. theta energy: -57.670 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: 7 ===================================== Write number: 199 Temperature: 1.050000 Total energy: -645.012392 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -645.012392 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -645.012392 (E_RNA) where: Base-Base interactions energy: -453.779 where: short stacking energy: -184.504 Base-Backbone interact. energy: 3.695 local terms energy: -194.928727 where: bonds (distance) C4'-P energy: -33.073 bonds (distance) P-C4' energy: -37.331 flat angles C4'-P-C4' energy: -38.528 flat angles P-C4'-P energy: -31.759 tors. eta vs tors. theta energy: -54.237 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 199 Temperature: 1.100000 Total energy: -570.511475 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.511475 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.511475 (E_RNA) where: Base-Base interactions energy: -392.802 where: short stacking energy: -155.668 Base-Backbone interact. energy: 1.271 local terms energy: -178.980535 where: bonds (distance) C4'-P energy: -44.788 bonds (distance) P-C4' energy: -37.698 flat angles C4'-P-C4' energy: -43.441 flat angles P-C4'-P energy: -14.365 tors. eta vs tors. theta energy: -38.688 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 199 Temperature: 1.150000 Total energy: -520.708632 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.708632 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.708632 (E_RNA) where: Base-Base interactions energy: -336.254 where: short stacking energy: -154.269 Base-Backbone interact. energy: -0.285 local terms energy: -184.170133 where: bonds (distance) C4'-P energy: -36.944 bonds (distance) P-C4' energy: -40.685 flat angles C4'-P-C4' energy: -40.852 flat angles P-C4'-P energy: -27.697 tors. eta vs tors. theta energy: -37.991 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: 6 ===================================== Write number: 199 Temperature: 1.200000 Total energy: -406.251704 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -406.251704 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -406.251704 (E_RNA) where: Base-Base interactions energy: -256.091 where: short stacking energy: -101.985 Base-Backbone interact. energy: -1.686 local terms energy: -148.474632 where: bonds (distance) C4'-P energy: -34.642 bonds (distance) P-C4' energy: -39.417 flat angles C4'-P-C4' energy: -26.874 flat angles P-C4'-P energy: -29.752 tors. eta vs tors. theta energy: -17.790 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: 5 ===================================== Write number: 199 Temperature: 1.250000 Total energy: -383.492852 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -383.492852 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -383.492852 (E_RNA) where: Base-Base interactions energy: -227.406 where: short stacking energy: -100.170 Base-Backbone interact. energy: -1.938 local terms energy: -154.149034 where: bonds (distance) C4'-P energy: -32.162 bonds (distance) P-C4' energy: -37.952 flat angles C4'-P-C4' energy: -38.446 flat angles P-C4'-P energy: -30.876 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: 9, replica: 9 ===================================== Write number: 199 Temperature: 1.300000 Total energy: -337.702826 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -337.702826 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -337.702826 (E_RNA) where: Base-Base interactions energy: -205.804 where: short stacking energy: -91.656 Base-Backbone interact. energy: -0.242 local terms energy: -131.656932 where: bonds (distance) C4'-P energy: -37.276 bonds (distance) P-C4' energy: -38.113 flat angles C4'-P-C4' energy: -30.206 flat angles P-C4'-P energy: -14.349 tors. eta vs tors. theta energy: -11.713 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 199 Temperature: 1.350000 Total energy: -275.442248 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -275.442248 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -275.442248 (E_RNA) where: Base-Base interactions energy: -142.344 where: short stacking energy: -99.489 Base-Backbone interact. energy: 1.852 local terms energy: -134.950481 where: bonds (distance) C4'-P energy: -34.279 bonds (distance) P-C4' energy: -26.323 flat angles C4'-P-C4' energy: -29.344 flat angles P-C4'-P energy: -19.061 tors. eta vs tors. theta energy: -25.943 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 200 Temperature: 0.900000 Total energy: -710.693134 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -710.693134 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -710.693134 (E_RNA) where: Base-Base interactions energy: -490.268 where: short stacking energy: -202.432 Base-Backbone interact. energy: -1.039 local terms energy: -219.386229 where: bonds (distance) C4'-P energy: -38.002 bonds (distance) P-C4' energy: -43.617 flat angles C4'-P-C4' energy: -44.821 flat angles P-C4'-P energy: -33.213 tors. eta vs tors. theta energy: -59.733 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 200 Temperature: 0.950000 Total energy: -672.338092 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -672.338092 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -672.338092 (E_RNA) where: Base-Base interactions energy: -455.819 where: short stacking energy: -200.421 Base-Backbone interact. energy: 0.004 local terms energy: -216.523082 where: bonds (distance) C4'-P energy: -36.140 bonds (distance) P-C4' energy: -40.675 flat angles C4'-P-C4' energy: -41.908 flat angles P-C4'-P energy: -32.838 tors. eta vs tors. theta energy: -64.963 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: 200 Temperature: 1.000000 Total energy: -676.108733 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -676.108733 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -676.108733 (E_RNA) where: Base-Base interactions energy: -461.308 where: short stacking energy: -195.023 Base-Backbone interact. energy: -0.954 local terms energy: -213.847207 where: bonds (distance) C4'-P energy: -32.639 bonds (distance) P-C4' energy: -41.734 flat angles C4'-P-C4' energy: -46.207 flat angles P-C4'-P energy: -33.106 tors. eta vs tors. theta energy: -60.161 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: 7 ===================================== Write number: 200 Temperature: 1.050000 Total energy: -651.044660 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -651.044660 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -651.044660 (E_RNA) where: Base-Base interactions energy: -444.767 where: short stacking energy: -188.229 Base-Backbone interact. energy: -0.369 local terms energy: -205.908118 where: bonds (distance) C4'-P energy: -44.550 bonds (distance) P-C4' energy: -43.616 flat angles C4'-P-C4' energy: -42.278 flat angles P-C4'-P energy: -20.728 tors. eta vs tors. theta energy: -54.736 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 200 Temperature: 1.100000 Total energy: -582.598177 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.598177 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.598177 (E_RNA) where: Base-Base interactions energy: -406.068 where: short stacking energy: -175.911 Base-Backbone interact. energy: -0.923 local terms energy: -175.607562 where: bonds (distance) C4'-P energy: -35.145 bonds (distance) P-C4' energy: -36.062 flat angles C4'-P-C4' energy: -38.836 flat angles P-C4'-P energy: -22.328 tors. eta vs tors. theta energy: -43.236 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 200 Temperature: 1.150000 Total energy: -504.161524 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.161524 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.161524 (E_RNA) where: Base-Base interactions energy: -328.799 where: short stacking energy: -163.421 Base-Backbone interact. energy: -0.441 local terms energy: -174.921198 where: bonds (distance) C4'-P energy: -32.298 bonds (distance) P-C4' energy: -40.112 flat angles C4'-P-C4' energy: -36.692 flat angles P-C4'-P energy: -22.741 tors. eta vs tors. theta energy: -43.078 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 200 Temperature: 1.200000 Total energy: -417.171740 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -417.171740 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -417.171740 (E_RNA) where: Base-Base interactions energy: -259.880 where: short stacking energy: -126.501 Base-Backbone interact. energy: 2.160 local terms energy: -159.450997 where: bonds (distance) C4'-P energy: -33.488 bonds (distance) P-C4' energy: -34.287 flat angles C4'-P-C4' energy: -43.253 flat angles P-C4'-P energy: -20.644 tors. eta vs tors. theta energy: -27.778 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: 8, replica: 5 ===================================== Write number: 200 Temperature: 1.250000 Total energy: -361.275999 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -361.275999 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -361.275999 (E_RNA) where: Base-Base interactions energy: -212.482 where: short stacking energy: -112.449 Base-Backbone interact. energy: -0.217 local terms energy: -148.577384 where: bonds (distance) C4'-P energy: -35.999 bonds (distance) P-C4' energy: -23.992 flat angles C4'-P-C4' energy: -39.765 flat angles P-C4'-P energy: -22.426 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: 9, replica: 9 ===================================== Write number: 200 Temperature: 1.300000 Total energy: -307.857225 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -307.857225 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -307.857225 (E_RNA) where: Base-Base interactions energy: -180.838 where: short stacking energy: -90.779 Base-Backbone interact. energy: -0.264 local terms energy: -126.755877 where: bonds (distance) C4'-P energy: -32.153 bonds (distance) P-C4' energy: -30.866 flat angles C4'-P-C4' energy: -37.185 flat angles P-C4'-P energy: -17.235 tors. eta vs tors. theta energy: -9.317 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: 10, replica: 10 ===================================== Write number: 200 Temperature: 1.350000 Total energy: -259.574358 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -259.574358 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -259.574358 (E_RNA) where: Base-Base interactions energy: -150.576 where: short stacking energy: -83.899 Base-Backbone interact. energy: 3.189 local terms energy: -112.187489 where: bonds (distance) C4'-P energy: -35.275 bonds (distance) P-C4' energy: -31.995 flat angles C4'-P-C4' energy: -22.604 flat angles P-C4'-P energy: -17.023 tors. eta vs tors. theta energy: -5.290 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 201 Temperature: 0.900000 Total energy: -715.895913 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -715.895913 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -715.895913 (E_RNA) where: Base-Base interactions energy: -490.105 where: short stacking energy: -211.686 Base-Backbone interact. energy: 0.034 local terms energy: -225.825390 where: bonds (distance) C4'-P energy: -42.222 bonds (distance) P-C4' energy: -42.226 flat angles C4'-P-C4' energy: -42.611 flat angles P-C4'-P energy: -33.969 tors. eta vs tors. theta energy: -64.798 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 201 Temperature: 0.950000 Total energy: -706.399837 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -706.399837 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -706.399837 (E_RNA) where: Base-Base interactions energy: -481.446 where: short stacking energy: -210.484 Base-Backbone interact. energy: -0.843 local terms energy: -224.110587 where: bonds (distance) C4'-P energy: -41.498 bonds (distance) P-C4' energy: -44.694 flat angles C4'-P-C4' energy: -46.325 flat angles P-C4'-P energy: -28.478 tors. eta vs tors. theta energy: -63.116 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: 2 ===================================== Write number: 201 Temperature: 1.000000 Total energy: -650.856950 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -650.856950 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -650.856950 (E_RNA) where: Base-Base interactions energy: -447.632 where: short stacking energy: -198.570 Base-Backbone interact. energy: -0.082 local terms energy: -203.142982 where: bonds (distance) C4'-P energy: -37.782 bonds (distance) P-C4' energy: -38.514 flat angles C4'-P-C4' energy: -43.008 flat angles P-C4'-P energy: -20.149 tors. eta vs tors. theta energy: -63.689 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 201 Temperature: 1.050000 Total energy: -623.783198 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -623.783198 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -623.783198 (E_RNA) where: Base-Base interactions energy: -410.621 where: short stacking energy: -196.119 Base-Backbone interact. energy: 0.996 local terms energy: -214.157960 where: bonds (distance) C4'-P energy: -39.455 bonds (distance) P-C4' energy: -38.517 flat angles C4'-P-C4' energy: -38.770 flat angles P-C4'-P energy: -37.344 tors. eta vs tors. theta energy: -60.071 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: 1 ===================================== Write number: 201 Temperature: 1.100000 Total energy: -569.253824 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.253824 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.253824 (E_RNA) where: Base-Base interactions energy: -382.339 where: short stacking energy: -170.428 Base-Backbone interact. energy: -0.341 local terms energy: -186.574620 where: bonds (distance) C4'-P energy: -35.617 bonds (distance) P-C4' energy: -36.486 flat angles C4'-P-C4' energy: -39.668 flat angles P-C4'-P energy: -26.852 tors. eta vs tors. theta energy: -47.951 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: 6, replica: 8 ===================================== Write number: 201 Temperature: 1.150000 Total energy: -504.773785 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.773785 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.773785 (E_RNA) where: Base-Base interactions energy: -335.978 where: short stacking energy: -147.592 Base-Backbone interact. energy: 0.061 local terms energy: -168.857082 where: bonds (distance) C4'-P energy: -41.766 bonds (distance) P-C4' energy: -30.822 flat angles C4'-P-C4' energy: -39.377 flat angles P-C4'-P energy: -18.792 tors. eta vs tors. theta energy: -38.099 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: 6 ===================================== Write number: 201 Temperature: 1.200000 Total energy: -431.878158 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -431.878158 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -431.878158 (E_RNA) where: Base-Base interactions energy: -283.823 where: short stacking energy: -122.826 Base-Backbone interact. energy: 1.009 local terms energy: -149.063840 where: bonds (distance) C4'-P energy: -28.768 bonds (distance) P-C4' energy: -34.734 flat angles C4'-P-C4' energy: -39.862 flat angles P-C4'-P energy: -21.056 tors. eta vs tors. theta energy: -24.644 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: 5 ===================================== Write number: 201 Temperature: 1.250000 Total energy: -368.694016 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -368.694016 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -368.694016 (E_RNA) where: Base-Base interactions energy: -225.833 where: short stacking energy: -117.890 Base-Backbone interact. energy: -0.418 local terms energy: -142.442528 where: bonds (distance) C4'-P energy: -31.992 bonds (distance) P-C4' energy: -35.924 flat angles C4'-P-C4' energy: -34.202 flat angles P-C4'-P energy: -20.568 tors. eta vs tors. theta energy: -19.757 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: 9, replica: 9 ===================================== Write number: 201 Temperature: 1.300000 Total energy: -335.733330 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -335.733330 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -335.733330 (E_RNA) where: Base-Base interactions energy: -194.611 where: short stacking energy: -104.780 Base-Backbone interact. energy: 0.654 local terms energy: -141.775584 where: bonds (distance) C4'-P energy: -30.456 bonds (distance) P-C4' energy: -39.742 flat angles C4'-P-C4' energy: -29.524 flat angles P-C4'-P energy: -27.940 tors. eta vs tors. theta energy: -14.114 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: 10 ===================================== Write number: 201 Temperature: 1.350000 Total energy: -219.608170 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -219.608170 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -219.608170 (E_RNA) where: Base-Base interactions energy: -99.543 where: short stacking energy: -56.647 Base-Backbone interact. energy: -0.493 local terms energy: -119.572347 where: bonds (distance) C4'-P energy: -26.754 bonds (distance) P-C4' energy: -46.100 flat angles C4'-P-C4' energy: -22.924 flat angles P-C4'-P energy: -22.895 tors. eta vs tors. theta energy: -0.899 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 202 Temperature: 0.900000 Total energy: -718.761181 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -718.761181 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -718.761181 (E_RNA) where: Base-Base interactions energy: -487.391 where: short stacking energy: -213.363 Base-Backbone interact. energy: -0.013 local terms energy: -231.356991 where: bonds (distance) C4'-P energy: -39.959 bonds (distance) P-C4' energy: -44.054 flat angles C4'-P-C4' energy: -50.211 flat angles P-C4'-P energy: -32.830 tors. eta vs tors. theta energy: -64.303 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 202 Temperature: 0.950000 Total energy: -692.816435 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -692.816435 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -692.816435 (E_RNA) where: Base-Base interactions energy: -473.608 where: short stacking energy: -188.031 Base-Backbone interact. energy: -0.437 local terms energy: -218.770510 where: bonds (distance) C4'-P energy: -37.007 bonds (distance) P-C4' energy: -48.106 flat angles C4'-P-C4' energy: -43.615 flat angles P-C4'-P energy: -30.154 tors. eta vs tors. theta energy: -59.888 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 202 Temperature: 1.000000 Total energy: -633.641404 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -633.641404 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -633.641404 (E_RNA) where: Base-Base interactions energy: -422.900 where: short stacking energy: -191.644 Base-Backbone interact. energy: -0.401 local terms energy: -210.340263 where: bonds (distance) C4'-P energy: -31.910 bonds (distance) P-C4' energy: -39.282 flat angles C4'-P-C4' energy: -42.791 flat angles P-C4'-P energy: -31.300 tors. eta vs tors. theta energy: -65.057 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 202 Temperature: 1.050000 Total energy: -657.643157 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -657.643157 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -657.643157 (E_RNA) where: Base-Base interactions energy: -448.007 where: short stacking energy: -199.434 Base-Backbone interact. energy: -0.359 local terms energy: -209.277453 where: bonds (distance) C4'-P energy: -40.105 bonds (distance) P-C4' energy: -38.274 flat angles C4'-P-C4' energy: -43.121 flat angles P-C4'-P energy: -25.416 tors. eta vs tors. theta energy: -62.361 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 202 Temperature: 1.100000 Total energy: -591.019553 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.019553 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.019553 (E_RNA) where: Base-Base interactions energy: -392.073 where: short stacking energy: -173.915 Base-Backbone interact. energy: -0.550 local terms energy: -198.396880 where: bonds (distance) C4'-P energy: -42.126 bonds (distance) P-C4' energy: -44.142 flat angles C4'-P-C4' energy: -42.557 flat angles P-C4'-P energy: -20.818 tors. eta vs tors. theta energy: -48.755 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: 6, replica: 8 ===================================== Write number: 202 Temperature: 1.150000 Total energy: -507.931157 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -507.931157 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.931157 (E_RNA) where: Base-Base interactions energy: -322.303 where: short stacking energy: -158.380 Base-Backbone interact. energy: 1.968 local terms energy: -187.596221 where: bonds (distance) C4'-P energy: -40.446 bonds (distance) P-C4' energy: -40.556 flat angles C4'-P-C4' energy: -38.447 flat angles P-C4'-P energy: -28.087 tors. eta vs tors. theta energy: -40.061 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: 6 ===================================== Write number: 202 Temperature: 1.200000 Total energy: -452.647665 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -452.647665 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -452.647665 (E_RNA) where: Base-Base interactions energy: -290.635 where: short stacking energy: -142.987 Base-Backbone interact. energy: -0.957 local terms energy: -161.055425 where: bonds (distance) C4'-P energy: -38.949 bonds (distance) P-C4' energy: -34.020 flat angles C4'-P-C4' energy: -37.078 flat angles P-C4'-P energy: -19.239 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: 8, replica: 5 ===================================== Write number: 202 Temperature: 1.250000 Total energy: -375.489894 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -375.489894 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -375.489894 (E_RNA) where: Base-Base interactions energy: -219.527 where: short stacking energy: -110.150 Base-Backbone interact. energy: -0.694 local terms energy: -155.269159 where: bonds (distance) C4'-P energy: -30.764 bonds (distance) P-C4' energy: -43.136 flat angles C4'-P-C4' energy: -39.175 flat angles P-C4'-P energy: -28.261 tors. eta vs tors. theta energy: -13.933 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: 9, replica: 9 ===================================== Write number: 202 Temperature: 1.300000 Total energy: -335.451386 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -335.451386 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -335.451386 (E_RNA) where: Base-Base interactions energy: -190.398 where: short stacking energy: -84.881 Base-Backbone interact. energy: 0.677 local terms energy: -145.730332 where: bonds (distance) C4'-P energy: -33.322 bonds (distance) P-C4' energy: -39.175 flat angles C4'-P-C4' energy: -34.678 flat angles P-C4'-P energy: -32.644 tors. eta vs tors. theta energy: -5.912 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 202 Temperature: 1.350000 Total energy: -233.291665 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -233.291665 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -233.291665 (E_RNA) where: Base-Base interactions energy: -117.624 where: short stacking energy: -83.043 Base-Backbone interact. energy: -0.836 local terms energy: -114.832273 where: bonds (distance) C4'-P energy: -41.391 bonds (distance) P-C4' energy: -12.216 flat angles C4'-P-C4' energy: -32.000 flat angles P-C4'-P energy: -18.039 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: 1, replica: 4 ===================================== Write number: 203 Temperature: 0.900000 Total energy: -722.238163 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -722.238163 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -722.238163 (E_RNA) where: Base-Base interactions energy: -490.696 where: short stacking energy: -213.006 Base-Backbone interact. energy: -0.679 local terms energy: -230.862550 where: bonds (distance) C4'-P energy: -40.330 bonds (distance) P-C4' energy: -41.086 flat angles C4'-P-C4' energy: -50.697 flat angles P-C4'-P energy: -31.738 tors. eta vs tors. theta energy: -67.012 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 203 Temperature: 0.950000 Total energy: -686.608305 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -686.608305 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -686.608305 (E_RNA) where: Base-Base interactions energy: -465.648 where: short stacking energy: -201.707 Base-Backbone interact. energy: -1.540 local terms energy: -219.420638 where: bonds (distance) C4'-P energy: -40.303 bonds (distance) P-C4' energy: -40.583 flat angles C4'-P-C4' energy: -46.371 flat angles P-C4'-P energy: -28.392 tors. eta vs tors. theta energy: -63.772 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: 2 ===================================== Write number: 203 Temperature: 1.000000 Total energy: -651.287392 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -651.287392 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -651.287392 (E_RNA) where: Base-Base interactions energy: -440.276 where: short stacking energy: -196.946 Base-Backbone interact. energy: -0.113 local terms energy: -210.898759 where: bonds (distance) C4'-P energy: -43.534 bonds (distance) P-C4' energy: -33.556 flat angles C4'-P-C4' energy: -48.098 flat angles P-C4'-P energy: -24.202 tors. eta vs tors. theta energy: -61.509 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 203 Temperature: 1.050000 Total energy: -644.323253 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -644.323253 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -644.323253 (E_RNA) where: Base-Base interactions energy: -444.928 where: short stacking energy: -187.939 Base-Backbone interact. energy: -0.172 local terms energy: -199.223345 where: bonds (distance) C4'-P energy: -31.458 bonds (distance) P-C4' energy: -42.884 flat angles C4'-P-C4' energy: -37.416 flat angles P-C4'-P energy: -29.525 tors. eta vs tors. theta energy: -57.939 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 203 Temperature: 1.100000 Total energy: -589.277233 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.277233 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.277233 (E_RNA) where: Base-Base interactions energy: -412.516 where: short stacking energy: -173.552 Base-Backbone interact. energy: -1.312 local terms energy: -175.449132 where: bonds (distance) C4'-P energy: -34.720 bonds (distance) P-C4' energy: -36.079 flat angles C4'-P-C4' energy: -39.214 flat angles P-C4'-P energy: -22.964 tors. eta vs tors. theta energy: -42.473 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: 6 ===================================== Write number: 203 Temperature: 1.150000 Total energy: -478.705630 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -478.705630 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -478.705630 (E_RNA) where: Base-Base interactions energy: -311.261 where: short stacking energy: -146.580 Base-Backbone interact. energy: -0.693 local terms energy: -166.751659 where: bonds (distance) C4'-P energy: -38.253 bonds (distance) P-C4' energy: -39.088 flat angles C4'-P-C4' energy: -38.962 flat angles P-C4'-P energy: -23.837 tors. eta vs tors. theta energy: -26.611 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: 8 ===================================== Write number: 203 Temperature: 1.200000 Total energy: -501.925633 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -501.925633 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.925633 (E_RNA) where: Base-Base interactions energy: -324.798 where: short stacking energy: -158.066 Base-Backbone interact. energy: -0.316 local terms energy: -176.811568 where: bonds (distance) C4'-P energy: -32.193 bonds (distance) P-C4' energy: -40.991 flat angles C4'-P-C4' energy: -37.838 flat angles P-C4'-P energy: -25.675 tors. eta vs tors. theta energy: -40.115 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: 5 ===================================== Write number: 203 Temperature: 1.250000 Total energy: -384.820164 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -384.820164 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -384.820164 (E_RNA) where: Base-Base interactions energy: -226.601 where: short stacking energy: -119.248 Base-Backbone interact. energy: -0.410 local terms energy: -157.808728 where: bonds (distance) C4'-P energy: -35.268 bonds (distance) P-C4' energy: -33.798 flat angles C4'-P-C4' energy: -37.908 flat angles P-C4'-P energy: -23.085 tors. eta vs tors. theta energy: -27.750 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: 9, replica: 9 ===================================== Write number: 203 Temperature: 1.300000 Total energy: -305.836983 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -305.836983 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -305.836983 (E_RNA) where: Base-Base interactions energy: -184.687 where: short stacking energy: -90.069 Base-Backbone interact. energy: 0.888 local terms energy: -122.038449 where: bonds (distance) C4'-P energy: -40.329 bonds (distance) P-C4' energy: -36.889 flat angles C4'-P-C4' energy: -14.713 flat angles P-C4'-P energy: -23.946 tors. eta vs tors. theta energy: -6.163 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: 10, replica: 10 ===================================== Write number: 203 Temperature: 1.350000 Total energy: -181.543732 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -181.543732 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -181.543732 (E_RNA) where: Base-Base interactions energy: -70.053 where: short stacking energy: -64.278 Base-Backbone interact. energy: -0.511 local terms energy: -110.979772 where: bonds (distance) C4'-P energy: -29.263 bonds (distance) P-C4' energy: -22.303 flat angles C4'-P-C4' energy: -28.343 flat angles P-C4'-P energy: -26.242 tors. eta vs tors. theta energy: -4.829 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 204 Temperature: 0.900000 Total energy: -716.445805 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -716.445805 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -716.445805 (E_RNA) where: Base-Base interactions energy: -486.246 where: short stacking energy: -215.066 Base-Backbone interact. energy: -1.205 local terms energy: -228.994768 where: bonds (distance) C4'-P energy: -44.309 bonds (distance) P-C4' energy: -43.985 flat angles C4'-P-C4' energy: -43.433 flat angles P-C4'-P energy: -33.594 tors. eta vs tors. theta energy: -63.673 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: 2, replica: 3 ===================================== Write number: 204 Temperature: 0.950000 Total energy: -682.319366 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -682.319366 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -682.319366 (E_RNA) where: Base-Base interactions energy: -460.820 where: short stacking energy: -195.673 Base-Backbone interact. energy: -1.708 local terms energy: -219.791985 where: bonds (distance) C4'-P energy: -38.196 bonds (distance) P-C4' energy: -41.134 flat angles C4'-P-C4' energy: -43.023 flat angles P-C4'-P energy: -39.568 tors. eta vs tors. theta energy: -57.871 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: 7 ===================================== Write number: 204 Temperature: 1.000000 Total energy: -672.844980 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -672.844980 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -672.844980 (E_RNA) where: Base-Base interactions energy: -456.583 where: short stacking energy: -208.104 Base-Backbone interact. energy: -0.185 local terms energy: -216.077305 where: bonds (distance) C4'-P energy: -34.914 bonds (distance) P-C4' energy: -36.873 flat angles C4'-P-C4' energy: -46.472 flat angles P-C4'-P energy: -33.475 tors. eta vs tors. theta energy: -64.343 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: 2 ===================================== Write number: 204 Temperature: 1.050000 Total energy: -619.419418 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -619.419418 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -619.419418 (E_RNA) where: Base-Base interactions energy: -411.493 where: short stacking energy: -185.268 Base-Backbone interact. energy: -0.415 local terms energy: -207.511968 where: bonds (distance) C4'-P energy: -34.598 bonds (distance) P-C4' energy: -38.933 flat angles C4'-P-C4' energy: -45.111 flat angles P-C4'-P energy: -24.181 tors. eta vs tors. theta energy: -64.688 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: 1 ===================================== Write number: 204 Temperature: 1.100000 Total energy: -575.251820 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.251820 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.251820 (E_RNA) where: Base-Base interactions energy: -386.085 where: short stacking energy: -165.068 Base-Backbone interact. energy: -2.230 local terms energy: -186.936194 where: bonds (distance) C4'-P energy: -34.190 bonds (distance) P-C4' energy: -43.698 flat angles C4'-P-C4' energy: -48.178 flat angles P-C4'-P energy: -19.671 tors. eta vs tors. theta energy: -41.199 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 204 Temperature: 1.150000 Total energy: -463.118294 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -463.118294 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -463.118294 (E_RNA) where: Base-Base interactions energy: -297.121 where: short stacking energy: -139.502 Base-Backbone interact. energy: -0.627 local terms energy: -165.370507 where: bonds (distance) C4'-P energy: -35.430 bonds (distance) P-C4' energy: -33.164 flat angles C4'-P-C4' energy: -40.981 flat angles P-C4'-P energy: -19.606 tors. eta vs tors. theta energy: -36.188 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 204 Temperature: 1.200000 Total energy: -469.950797 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -469.950797 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -469.950797 (E_RNA) where: Base-Base interactions energy: -310.968 where: short stacking energy: -133.371 Base-Backbone interact. energy: -0.393 local terms energy: -158.589787 where: bonds (distance) C4'-P energy: -38.911 bonds (distance) P-C4' energy: -37.738 flat angles C4'-P-C4' energy: -32.250 flat angles P-C4'-P energy: -19.340 tors. eta vs tors. theta energy: -30.352 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 204 Temperature: 1.250000 Total energy: -315.431030 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -315.431030 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -315.431030 (E_RNA) where: Base-Base interactions energy: -168.902 where: short stacking energy: -71.531 Base-Backbone interact. energy: -3.360 local terms energy: -143.169752 where: bonds (distance) C4'-P energy: -34.654 bonds (distance) P-C4' energy: -43.033 flat angles C4'-P-C4' energy: -31.839 flat angles P-C4'-P energy: -26.337 tors. eta vs tors. theta energy: -7.306 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: 9, replica: 9 ===================================== Write number: 204 Temperature: 1.300000 Total energy: -302.101798 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -302.101798 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -302.101798 (E_RNA) where: Base-Base interactions energy: -163.264 where: short stacking energy: -83.959 Base-Backbone interact. energy: -0.345 local terms energy: -138.492812 where: bonds (distance) C4'-P energy: -28.526 bonds (distance) P-C4' energy: -36.743 flat angles C4'-P-C4' energy: -42.133 flat angles P-C4'-P energy: -18.184 tors. eta vs tors. theta energy: -12.907 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: 10, replica: 10 ===================================== Write number: 204 Temperature: 1.350000 Total energy: -188.515427 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -188.515427 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -188.515427 (E_RNA) where: Base-Base interactions energy: -74.039 where: short stacking energy: -64.355 Base-Backbone interact. energy: -0.164 local terms energy: -114.312797 where: bonds (distance) C4'-P energy: -27.981 bonds (distance) P-C4' energy: -34.800 flat angles C4'-P-C4' energy: -34.569 flat angles P-C4'-P energy: -14.404 tors. eta vs tors. theta energy: -2.559 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: 205 Temperature: 0.900000 Total energy: -714.993308 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -714.993308 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -714.993308 (E_RNA) where: Base-Base interactions energy: -496.368 where: short stacking energy: -202.502 Base-Backbone interact. energy: -1.183 local terms energy: -217.442608 where: bonds (distance) C4'-P energy: -41.138 bonds (distance) P-C4' energy: -41.230 flat angles C4'-P-C4' energy: -40.138 flat angles P-C4'-P energy: -32.483 tors. eta vs tors. theta energy: -62.454 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 205 Temperature: 0.950000 Total energy: -681.141171 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -681.141171 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -681.141171 (E_RNA) where: Base-Base interactions energy: -468.514 where: short stacking energy: -195.308 Base-Backbone interact. energy: -0.992 local terms energy: -211.635458 where: bonds (distance) C4'-P energy: -35.227 bonds (distance) P-C4' energy: -39.863 flat angles C4'-P-C4' energy: -43.016 flat angles P-C4'-P energy: -30.821 tors. eta vs tors. theta energy: -62.709 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 205 Temperature: 1.000000 Total energy: -654.878724 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -654.878724 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -654.878724 (E_RNA) where: Base-Base interactions energy: -451.461 where: short stacking energy: -193.980 Base-Backbone interact. energy: -0.135 local terms energy: -203.282703 where: bonds (distance) C4'-P energy: -32.153 bonds (distance) P-C4' energy: -39.752 flat angles C4'-P-C4' energy: -40.414 flat angles P-C4'-P energy: -29.750 tors. eta vs tors. theta energy: -61.214 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 205 Temperature: 1.050000 Total energy: -611.034926 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.034926 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.034926 (E_RNA) where: Base-Base interactions energy: -405.606 where: short stacking energy: -158.810 Base-Backbone interact. energy: 1.497 local terms energy: -206.925785 where: bonds (distance) C4'-P energy: -37.142 bonds (distance) P-C4' energy: -38.190 flat angles C4'-P-C4' energy: -48.298 flat angles P-C4'-P energy: -29.156 tors. eta vs tors. theta energy: -54.140 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: 1 ===================================== Write number: 205 Temperature: 1.100000 Total energy: -569.256563 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.256563 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.256563 (E_RNA) where: Base-Base interactions energy: -382.625 where: short stacking energy: -164.571 Base-Backbone interact. energy: 0.586 local terms energy: -187.217675 where: bonds (distance) C4'-P energy: -39.145 bonds (distance) P-C4' energy: -36.164 flat angles C4'-P-C4' energy: -38.863 flat angles P-C4'-P energy: -25.656 tors. eta vs tors. theta energy: -47.390 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 205 Temperature: 1.150000 Total energy: -523.333997 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.333997 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.333997 (E_RNA) where: Base-Base interactions energy: -347.175 where: short stacking energy: -151.440 Base-Backbone interact. energy: -0.413 local terms energy: -175.746223 where: bonds (distance) C4'-P energy: -33.927 bonds (distance) P-C4' energy: -38.121 flat angles C4'-P-C4' energy: -41.998 flat angles P-C4'-P energy: -25.848 tors. eta vs tors. theta energy: -35.852 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 205 Temperature: 1.200000 Total energy: -448.730688 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -448.730688 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -448.730688 (E_RNA) where: Base-Base interactions energy: -294.088 where: short stacking energy: -129.930 Base-Backbone interact. energy: 0.229 local terms energy: -154.871624 where: bonds (distance) C4'-P energy: -36.306 bonds (distance) P-C4' energy: -42.080 flat angles C4'-P-C4' energy: -30.313 flat angles P-C4'-P energy: -27.636 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: 8, replica: 5 ===================================== Write number: 205 Temperature: 1.250000 Total energy: -309.476347 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -309.476347 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -309.476347 (E_RNA) where: Base-Base interactions energy: -164.480 where: short stacking energy: -75.723 Base-Backbone interact. energy: -1.219 local terms energy: -143.776885 where: bonds (distance) C4'-P energy: -30.788 bonds (distance) P-C4' energy: -38.792 flat angles C4'-P-C4' energy: -40.194 flat angles P-C4'-P energy: -30.498 tors. eta vs tors. theta energy: -3.504 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 205 Temperature: 1.300000 Total energy: -290.607658 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -290.607658 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -290.607658 (E_RNA) where: Base-Base interactions energy: -168.675 where: short stacking energy: -94.172 Base-Backbone interact. energy: -0.572 local terms energy: -121.360799 where: bonds (distance) C4'-P energy: -22.902 bonds (distance) P-C4' energy: -36.826 flat angles C4'-P-C4' energy: -29.447 flat angles P-C4'-P energy: -17.681 tors. eta vs tors. theta energy: -14.504 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 205 Temperature: 1.350000 Total energy: -181.825155 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -181.825155 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -181.825155 (E_RNA) where: Base-Base interactions energy: -64.633 where: short stacking energy: -51.966 Base-Backbone interact. energy: 0.202 local terms energy: -117.393557 where: bonds (distance) C4'-P energy: -33.972 bonds (distance) P-C4' energy: -31.320 flat angles C4'-P-C4' energy: -30.465 flat angles P-C4'-P energy: -25.873 tors. eta vs tors. theta energy: 4.236 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 206 Temperature: 0.900000 Total energy: -723.037350 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -723.037350 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -723.037350 (E_RNA) where: Base-Base interactions energy: -497.599 where: short stacking energy: -224.533 Base-Backbone interact. energy: -1.928 local terms energy: -223.509625 where: bonds (distance) C4'-P energy: -35.923 bonds (distance) P-C4' energy: -33.228 flat angles C4'-P-C4' energy: -50.419 flat angles P-C4'-P energy: -35.791 tors. eta vs tors. theta energy: -68.149 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: 3 ===================================== Write number: 206 Temperature: 0.950000 Total energy: -695.041981 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -695.041981 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -695.041981 (E_RNA) where: Base-Base interactions energy: -469.177 where: short stacking energy: -211.569 Base-Backbone interact. energy: -1.946 local terms energy: -223.919389 where: bonds (distance) C4'-P energy: -35.188 bonds (distance) P-C4' energy: -47.346 flat angles C4'-P-C4' energy: -48.570 flat angles P-C4'-P energy: -30.860 tors. eta vs tors. theta energy: -61.956 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 206 Temperature: 1.000000 Total energy: -680.347959 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -680.347959 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -680.347959 (E_RNA) where: Base-Base interactions energy: -466.868 where: short stacking energy: -195.053 Base-Backbone interact. energy: -0.913 local terms energy: -212.566783 where: bonds (distance) C4'-P energy: -38.097 bonds (distance) P-C4' energy: -36.734 flat angles C4'-P-C4' energy: -43.407 flat angles P-C4'-P energy: -30.341 tors. eta vs tors. theta energy: -63.988 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: 2 ===================================== Write number: 206 Temperature: 1.050000 Total energy: -617.397342 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -617.397342 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -617.397342 (E_RNA) where: Base-Base interactions energy: -394.259 where: short stacking energy: -182.444 Base-Backbone interact. energy: -0.488 local terms energy: -222.649703 where: bonds (distance) C4'-P energy: -45.558 bonds (distance) P-C4' energy: -38.145 flat angles C4'-P-C4' energy: -44.915 flat angles P-C4'-P energy: -27.587 tors. eta vs tors. theta energy: -66.445 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 206 Temperature: 1.100000 Total energy: -597.668052 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.668052 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.668052 (E_RNA) where: Base-Base interactions energy: -400.525 where: short stacking energy: -176.696 Base-Backbone interact. energy: -1.033 local terms energy: -196.110218 where: bonds (distance) C4'-P energy: -39.844 bonds (distance) P-C4' energy: -37.231 flat angles C4'-P-C4' energy: -42.094 flat angles P-C4'-P energy: -25.847 tors. eta vs tors. theta energy: -51.094 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: 8 ===================================== Write number: 206 Temperature: 1.150000 Total energy: -514.042532 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.042532 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.042532 (E_RNA) where: Base-Base interactions energy: -330.782 where: short stacking energy: -144.927 Base-Backbone interact. energy: -0.267 local terms energy: -182.994010 where: bonds (distance) C4'-P energy: -32.570 bonds (distance) P-C4' energy: -43.512 flat angles C4'-P-C4' energy: -41.137 flat angles P-C4'-P energy: -27.968 tors. eta vs tors. theta energy: -37.807 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 206 Temperature: 1.200000 Total energy: -442.173219 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -442.173219 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -442.173219 (E_RNA) where: Base-Base interactions energy: -290.089 where: short stacking energy: -119.740 Base-Backbone interact. energy: -0.898 local terms energy: -151.186246 where: bonds (distance) C4'-P energy: -30.644 bonds (distance) P-C4' energy: -35.472 flat angles C4'-P-C4' energy: -44.988 flat angles P-C4'-P energy: -21.165 tors. eta vs tors. theta energy: -18.918 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 206 Temperature: 1.250000 Total energy: -361.500016 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -361.500016 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -361.500016 (E_RNA) where: Base-Base interactions energy: -214.210 where: short stacking energy: -118.525 Base-Backbone interact. energy: -1.146 local terms energy: -146.143963 where: bonds (distance) C4'-P energy: -28.654 bonds (distance) P-C4' energy: -33.385 flat angles C4'-P-C4' energy: -41.745 flat angles P-C4'-P energy: -15.181 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: 9, replica: 9 ===================================== Write number: 206 Temperature: 1.300000 Total energy: -287.816045 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -287.816045 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -287.816045 (E_RNA) where: Base-Base interactions energy: -153.589 where: short stacking energy: -87.051 Base-Backbone interact. energy: -0.192 local terms energy: -134.035531 where: bonds (distance) C4'-P energy: -36.137 bonds (distance) P-C4' energy: -30.327 flat angles C4'-P-C4' energy: -27.684 flat angles P-C4'-P energy: -23.156 tors. eta vs tors. theta energy: -16.732 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 206 Temperature: 1.350000 Total energy: -218.808332 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -218.808332 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -218.808332 (E_RNA) where: Base-Base interactions energy: -86.561 where: short stacking energy: -54.879 Base-Backbone interact. energy: -0.141 local terms energy: -132.105715 where: bonds (distance) C4'-P energy: -32.564 bonds (distance) P-C4' energy: -30.505 flat angles C4'-P-C4' energy: -35.349 flat angles P-C4'-P energy: -26.027 tors. eta vs tors. theta energy: -7.661 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 207 Temperature: 0.900000 Total energy: -719.851264 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -719.851264 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -719.851264 (E_RNA) where: Base-Base interactions energy: -490.160 where: short stacking energy: -208.649 Base-Backbone interact. energy: 1.081 local terms energy: -230.772435 where: bonds (distance) C4'-P energy: -44.485 bonds (distance) P-C4' energy: -43.633 flat angles C4'-P-C4' energy: -45.869 flat angles P-C4'-P energy: -30.990 tors. eta vs tors. theta energy: -65.795 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 207 Temperature: 0.950000 Total energy: -675.486664 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -675.486664 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -675.486664 (E_RNA) where: Base-Base interactions energy: -457.046 where: short stacking energy: -195.746 Base-Backbone interact. energy: -3.174 local terms energy: -215.267014 where: bonds (distance) C4'-P energy: -39.885 bonds (distance) P-C4' energy: -37.006 flat angles C4'-P-C4' energy: -43.717 flat angles P-C4'-P energy: -26.597 tors. eta vs tors. theta energy: -68.063 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: 207 Temperature: 1.000000 Total energy: -657.991625 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -657.991625 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -657.991625 (E_RNA) where: Base-Base interactions energy: -456.518 where: short stacking energy: -195.984 Base-Backbone interact. energy: -0.114 local terms energy: -201.359940 where: bonds (distance) C4'-P energy: -32.497 bonds (distance) P-C4' energy: -34.346 flat angles C4'-P-C4' energy: -44.377 flat angles P-C4'-P energy: -29.877 tors. eta vs tors. theta energy: -60.264 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 207 Temperature: 1.050000 Total energy: -604.739586 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.739586 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.739586 (E_RNA) where: Base-Base interactions energy: -410.820 where: short stacking energy: -176.316 Base-Backbone interact. energy: -0.379 local terms energy: -193.540432 where: bonds (distance) C4'-P energy: -43.807 bonds (distance) P-C4' energy: -30.012 flat angles C4'-P-C4' energy: -43.373 flat angles P-C4'-P energy: -23.945 tors. eta vs tors. theta energy: -52.402 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: 2 ===================================== Write number: 207 Temperature: 1.100000 Total energy: -603.219795 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.219795 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.219795 (E_RNA) where: Base-Base interactions energy: -407.652 where: short stacking energy: -195.543 Base-Backbone interact. energy: -0.059 local terms energy: -195.508571 where: bonds (distance) C4'-P energy: -27.881 bonds (distance) P-C4' energy: -32.952 flat angles C4'-P-C4' energy: -43.817 flat angles P-C4'-P energy: -25.607 tors. eta vs tors. theta energy: -65.251 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: 8 ===================================== Write number: 207 Temperature: 1.150000 Total energy: -535.992525 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.992525 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.992525 (E_RNA) where: Base-Base interactions energy: -339.855 where: short stacking energy: -166.826 Base-Backbone interact. energy: -0.512 local terms energy: -195.625768 where: bonds (distance) C4'-P energy: -32.449 bonds (distance) P-C4' energy: -46.010 flat angles C4'-P-C4' energy: -41.227 flat angles P-C4'-P energy: -29.661 tors. eta vs tors. theta energy: -46.279 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 207 Temperature: 1.200000 Total energy: -433.400774 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -433.400774 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -433.400774 (E_RNA) where: Base-Base interactions energy: -276.372 where: short stacking energy: -120.494 Base-Backbone interact. energy: -0.276 local terms energy: -156.752507 where: bonds (distance) C4'-P energy: -35.259 bonds (distance) P-C4' energy: -27.290 flat angles C4'-P-C4' energy: -46.626 flat angles P-C4'-P energy: -26.831 tors. eta vs tors. theta energy: -20.747 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 207 Temperature: 1.250000 Total energy: -309.336551 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -309.336551 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -309.336551 (E_RNA) where: Base-Base interactions energy: -182.915 where: short stacking energy: -85.963 Base-Backbone interact. energy: -1.016 local terms energy: -125.404797 where: bonds (distance) C4'-P energy: -38.136 bonds (distance) P-C4' energy: -20.756 flat angles C4'-P-C4' energy: -30.476 flat angles P-C4'-P energy: -19.846 tors. eta vs tors. theta energy: -16.191 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 207 Temperature: 1.300000 Total energy: -285.105208 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -285.105208 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -285.105208 (E_RNA) where: Base-Base interactions energy: -147.772 where: short stacking energy: -67.814 Base-Backbone interact. energy: 3.544 local terms energy: -140.877078 where: bonds (distance) C4'-P energy: -31.565 bonds (distance) P-C4' energy: -39.322 flat angles C4'-P-C4' energy: -34.807 flat angles P-C4'-P energy: -29.630 tors. eta vs tors. theta energy: -5.554 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: 10 ===================================== Write number: 207 Temperature: 1.350000 Total energy: -194.222299 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -194.222299 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -194.222299 (E_RNA) where: Base-Base interactions energy: -59.825 where: short stacking energy: -54.362 Base-Backbone interact. energy: -0.916 local terms energy: -133.481418 where: bonds (distance) C4'-P energy: -38.372 bonds (distance) P-C4' energy: -41.051 flat angles C4'-P-C4' energy: -35.488 flat angles P-C4'-P energy: -13.056 tors. eta vs tors. theta energy: -5.515 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 208 Temperature: 0.900000 Total energy: -714.189027 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -714.189027 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -714.189027 (E_RNA) where: Base-Base interactions energy: -477.699 where: short stacking energy: -211.089 Base-Backbone interact. energy: -0.191 local terms energy: -236.299354 where: bonds (distance) C4'-P energy: -42.691 bonds (distance) P-C4' energy: -46.915 flat angles C4'-P-C4' energy: -50.036 flat angles P-C4'-P energy: -30.440 tors. eta vs tors. theta energy: -66.217 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: 3 ===================================== Write number: 208 Temperature: 0.950000 Total energy: -666.091775 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -666.091775 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -666.091775 (E_RNA) where: Base-Base interactions energy: -455.424 where: short stacking energy: -175.179 Base-Backbone interact. energy: -1.257 local terms energy: -209.411095 where: bonds (distance) C4'-P energy: -46.284 bonds (distance) P-C4' energy: -32.255 flat angles C4'-P-C4' energy: -46.185 flat angles P-C4'-P energy: -29.327 tors. eta vs tors. theta energy: -55.360 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 208 Temperature: 1.000000 Total energy: -650.944345 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -650.944345 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -650.944345 (E_RNA) where: Base-Base interactions energy: -429.398 where: short stacking energy: -196.717 Base-Backbone interact. energy: -0.049 local terms energy: -221.497136 where: bonds (distance) C4'-P energy: -41.946 bonds (distance) P-C4' energy: -42.527 flat angles C4'-P-C4' energy: -48.046 flat angles P-C4'-P energy: -28.193 tors. eta vs tors. theta energy: -60.785 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 208 Temperature: 1.050000 Total energy: -588.573829 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.573829 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.573829 (E_RNA) where: Base-Base interactions energy: -393.626 where: short stacking energy: -166.183 Base-Backbone interact. energy: -0.346 local terms energy: -194.602164 where: bonds (distance) C4'-P energy: -36.200 bonds (distance) P-C4' energy: -35.182 flat angles C4'-P-C4' energy: -44.525 flat angles P-C4'-P energy: -32.784 tors. eta vs tors. theta energy: -45.912 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: 5, replica: 2 ===================================== Write number: 208 Temperature: 1.100000 Total energy: -603.543723 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.543723 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.543723 (E_RNA) where: Base-Base interactions energy: -399.859 where: short stacking energy: -195.597 Base-Backbone interact. energy: -0.146 local terms energy: -203.539622 where: bonds (distance) C4'-P energy: -38.185 bonds (distance) P-C4' energy: -37.125 flat angles C4'-P-C4' energy: -35.835 flat angles P-C4'-P energy: -29.027 tors. eta vs tors. theta energy: -63.366 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 208 Temperature: 1.150000 Total energy: -533.751434 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.751434 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.751434 (E_RNA) where: Base-Base interactions energy: -344.235 where: short stacking energy: -156.795 Base-Backbone interact. energy: -0.290 local terms energy: -189.226561 where: bonds (distance) C4'-P energy: -35.999 bonds (distance) P-C4' energy: -40.346 flat angles C4'-P-C4' energy: -36.458 flat angles P-C4'-P energy: -28.246 tors. eta vs tors. theta energy: -48.177 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 208 Temperature: 1.200000 Total energy: -443.667114 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -443.667114 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -443.667114 (E_RNA) where: Base-Base interactions energy: -284.659 where: short stacking energy: -124.699 Base-Backbone interact. energy: 1.777 local terms energy: -160.785069 where: bonds (distance) C4'-P energy: -38.767 bonds (distance) P-C4' energy: -40.249 flat angles C4'-P-C4' energy: -32.430 flat angles P-C4'-P energy: -28.815 tors. eta vs tors. theta energy: -20.524 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: 9 ===================================== Write number: 208 Temperature: 1.250000 Total energy: -312.538993 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -312.538993 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -312.538993 (E_RNA) where: Base-Base interactions energy: -178.700 where: short stacking energy: -102.419 Base-Backbone interact. energy: -1.567 local terms energy: -132.271262 where: bonds (distance) C4'-P energy: -40.333 bonds (distance) P-C4' energy: -36.533 flat angles C4'-P-C4' energy: -32.484 flat angles P-C4'-P energy: -8.880 tors. eta vs tors. theta energy: -14.042 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: 5 ===================================== Write number: 208 Temperature: 1.300000 Total energy: -322.959589 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -322.959589 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -322.959589 (E_RNA) where: Base-Base interactions energy: -184.381 where: short stacking energy: -110.213 Base-Backbone interact. energy: 0.979 local terms energy: -139.557843 where: bonds (distance) C4'-P energy: -28.079 bonds (distance) P-C4' energy: -39.871 flat angles C4'-P-C4' energy: -35.167 flat angles P-C4'-P energy: -18.992 tors. eta vs tors. theta energy: -17.449 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 208 Temperature: 1.350000 Total energy: -176.517952 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -176.517952 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -176.517952 (E_RNA) where: Base-Base interactions energy: -61.086 where: short stacking energy: -56.587 Base-Backbone interact. energy: -1.718 local terms energy: -113.713217 where: bonds (distance) C4'-P energy: -37.155 bonds (distance) P-C4' energy: -40.345 flat angles C4'-P-C4' energy: -27.142 flat angles P-C4'-P energy: -14.853 tors. eta vs tors. theta energy: 5.782 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: 209 Temperature: 0.900000 Total energy: -716.342863 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -716.342863 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -716.342863 (E_RNA) where: Base-Base interactions energy: -494.205 where: short stacking energy: -211.010 Base-Backbone interact. energy: -0.805 local terms energy: -221.333166 where: bonds (distance) C4'-P energy: -32.427 bonds (distance) P-C4' energy: -42.532 flat angles C4'-P-C4' energy: -42.719 flat angles P-C4'-P energy: -35.889 tors. eta vs tors. theta energy: -67.767 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: 3 ===================================== Write number: 209 Temperature: 0.950000 Total energy: -672.691180 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -672.691180 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -672.691180 (E_RNA) where: Base-Base interactions energy: -453.225 where: short stacking energy: -187.806 Base-Backbone interact. energy: -1.029 local terms energy: -218.436295 where: bonds (distance) C4'-P energy: -37.052 bonds (distance) P-C4' energy: -45.664 flat angles C4'-P-C4' energy: -43.461 flat angles P-C4'-P energy: -30.436 tors. eta vs tors. theta energy: -61.824 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 209 Temperature: 1.000000 Total energy: -662.307876 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -662.307876 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -662.307876 (E_RNA) where: Base-Base interactions energy: -441.407 where: short stacking energy: -199.896 Base-Backbone interact. energy: -1.693 local terms energy: -219.207487 where: bonds (distance) C4'-P energy: -41.015 bonds (distance) P-C4' energy: -42.808 flat angles C4'-P-C4' energy: -44.070 flat angles P-C4'-P energy: -28.136 tors. eta vs tors. theta energy: -63.179 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 209 Temperature: 1.050000 Total energy: -626.064112 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -626.064112 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -626.064112 (E_RNA) where: Base-Base interactions energy: -406.683 where: short stacking energy: -190.574 Base-Backbone interact. energy: -0.270 local terms energy: -219.110958 where: bonds (distance) C4'-P energy: -44.747 bonds (distance) P-C4' energy: -41.038 flat angles C4'-P-C4' energy: -42.422 flat angles P-C4'-P energy: -33.146 tors. eta vs tors. theta energy: -57.757 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: 1 ===================================== Write number: 209 Temperature: 1.100000 Total energy: -545.149890 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.149890 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.149890 (E_RNA) where: Base-Base interactions energy: -374.095 where: short stacking energy: -157.552 Base-Backbone interact. energy: -1.484 local terms energy: -169.571047 where: bonds (distance) C4'-P energy: -34.927 bonds (distance) P-C4' energy: -34.356 flat angles C4'-P-C4' energy: -43.811 flat angles P-C4'-P energy: -23.194 tors. eta vs tors. theta energy: -33.284 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 209 Temperature: 1.150000 Total energy: -529.666067 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.666067 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.666067 (E_RNA) where: Base-Base interactions energy: -344.871 where: short stacking energy: -142.611 Base-Backbone interact. energy: -0.070 local terms energy: -184.724673 where: bonds (distance) C4'-P energy: -36.482 bonds (distance) P-C4' energy: -39.159 flat angles C4'-P-C4' energy: -39.897 flat angles P-C4'-P energy: -26.362 tors. eta vs tors. theta energy: -42.824 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: 7, replica: 6 ===================================== Write number: 209 Temperature: 1.200000 Total energy: -445.896172 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -445.896172 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -445.896172 (E_RNA) where: Base-Base interactions energy: -296.088 where: short stacking energy: -135.212 Base-Backbone interact. energy: 0.001 local terms energy: -149.809415 where: bonds (distance) C4'-P energy: -33.972 bonds (distance) P-C4' energy: -34.080 flat angles C4'-P-C4' energy: -33.925 flat angles P-C4'-P energy: -20.623 tors. eta vs tors. theta energy: -27.210 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: 209 Temperature: 1.250000 Total energy: -342.712907 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -342.712907 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -342.712907 (E_RNA) where: Base-Base interactions energy: -195.905 where: short stacking energy: -93.468 Base-Backbone interact. energy: 0.432 local terms energy: -147.240523 where: bonds (distance) C4'-P energy: -33.597 bonds (distance) P-C4' energy: -43.023 flat angles C4'-P-C4' energy: -37.926 flat angles P-C4'-P energy: -19.956 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: 9, replica: 9 ===================================== Write number: 209 Temperature: 1.300000 Total energy: -288.502901 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -288.502901 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -288.502901 (E_RNA) where: Base-Base interactions energy: -165.549 where: short stacking energy: -79.593 Base-Backbone interact. energy: -0.098 local terms energy: -122.856098 where: bonds (distance) C4'-P energy: -40.678 bonds (distance) P-C4' energy: -40.779 flat angles C4'-P-C4' energy: -22.888 flat angles P-C4'-P energy: -15.374 tors. eta vs tors. theta energy: -3.138 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: 10 ===================================== Write number: 209 Temperature: 1.350000 Total energy: -181.045209 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -181.045209 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -181.045209 (E_RNA) where: Base-Base interactions energy: -68.295 where: short stacking energy: -48.802 Base-Backbone interact. energy: -1.230 local terms energy: -111.519773 where: bonds (distance) C4'-P energy: -33.781 bonds (distance) P-C4' energy: -38.454 flat angles C4'-P-C4' energy: -33.375 flat angles P-C4'-P energy: -8.252 tors. eta vs tors. theta energy: 2.342 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 210 Temperature: 0.900000 Total energy: -711.153831 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -711.153831 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -711.153831 (E_RNA) where: Base-Base interactions energy: -490.759 where: short stacking energy: -223.868 Base-Backbone interact. energy: -0.635 local terms energy: -219.759021 where: bonds (distance) C4'-P energy: -41.885 bonds (distance) P-C4' energy: -35.671 flat angles C4'-P-C4' energy: -46.204 flat angles P-C4'-P energy: -33.918 tors. eta vs tors. theta energy: -62.081 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: 3 ===================================== Write number: 210 Temperature: 0.950000 Total energy: -694.508602 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -694.508602 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -694.508602 (E_RNA) where: Base-Base interactions energy: -490.401 where: short stacking energy: -197.681 Base-Backbone interact. energy: -0.492 local terms energy: -203.615954 where: bonds (distance) C4'-P energy: -28.785 bonds (distance) P-C4' energy: -43.217 flat angles C4'-P-C4' energy: -43.187 flat angles P-C4'-P energy: -29.915 tors. eta vs tors. theta energy: -58.512 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: 7 ===================================== Write number: 210 Temperature: 1.000000 Total energy: -663.009931 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -663.009931 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -663.009931 (E_RNA) where: Base-Base interactions energy: -449.558 where: short stacking energy: -200.287 Base-Backbone interact. energy: -0.840 local terms energy: -212.612133 where: bonds (distance) C4'-P energy: -36.338 bonds (distance) P-C4' energy: -41.219 flat angles C4'-P-C4' energy: -40.696 flat angles P-C4'-P energy: -31.177 tors. eta vs tors. theta energy: -63.182 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 210 Temperature: 1.050000 Total energy: -629.646789 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -629.646789 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -629.646789 (E_RNA) where: Base-Base interactions energy: -426.402 where: short stacking energy: -204.359 Base-Backbone interact. energy: -0.195 local terms energy: -203.049740 where: bonds (distance) C4'-P energy: -37.334 bonds (distance) P-C4' energy: -32.251 flat angles C4'-P-C4' energy: -42.189 flat angles P-C4'-P energy: -25.867 tors. eta vs tors. theta energy: -65.409 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 210 Temperature: 1.100000 Total energy: -570.213918 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.213918 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.213918 (E_RNA) where: Base-Base interactions energy: -396.084 where: short stacking energy: -147.472 Base-Backbone interact. energy: -0.803 local terms energy: -173.326376 where: bonds (distance) C4'-P energy: -34.309 bonds (distance) P-C4' energy: -36.367 flat angles C4'-P-C4' energy: -39.674 flat angles P-C4'-P energy: -23.799 tors. eta vs tors. theta energy: -39.178 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: 8 ===================================== Write number: 210 Temperature: 1.150000 Total energy: -528.189062 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.189062 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.189062 (E_RNA) where: Base-Base interactions energy: -343.582 where: short stacking energy: -166.774 Base-Backbone interact. energy: 0.883 local terms energy: -185.490291 where: bonds (distance) C4'-P energy: -37.603 bonds (distance) P-C4' energy: -30.970 flat angles C4'-P-C4' energy: -39.055 flat angles P-C4'-P energy: -25.032 tors. eta vs tors. theta energy: -52.830 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: 6 ===================================== Write number: 210 Temperature: 1.200000 Total energy: -441.294290 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -441.294290 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -441.294290 (E_RNA) where: Base-Base interactions energy: -268.417 where: short stacking energy: -135.063 Base-Backbone interact. energy: 0.344 local terms energy: -173.220571 where: bonds (distance) C4'-P energy: -27.990 bonds (distance) P-C4' energy: -39.604 flat angles C4'-P-C4' energy: -42.489 flat angles P-C4'-P energy: -27.239 tors. eta vs tors. theta energy: -35.898 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 210 Temperature: 1.250000 Total energy: -333.512954 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -333.512954 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -333.512954 (E_RNA) where: Base-Base interactions energy: -191.451 where: short stacking energy: -91.786 Base-Backbone interact. energy: -0.446 local terms energy: -141.616257 where: bonds (distance) C4'-P energy: -34.918 bonds (distance) P-C4' energy: -42.576 flat angles C4'-P-C4' energy: -36.678 flat angles P-C4'-P energy: -22.005 tors. eta vs tors. theta energy: -5.439 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: 9 ===================================== Write number: 210 Temperature: 1.300000 Total energy: -293.993974 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -293.993974 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -293.993974 (E_RNA) where: Base-Base interactions energy: -156.130 where: short stacking energy: -76.575 Base-Backbone interact. energy: -0.861 local terms energy: -137.002648 where: bonds (distance) C4'-P energy: -43.181 bonds (distance) P-C4' energy: -38.045 flat angles C4'-P-C4' energy: -36.244 flat angles P-C4'-P energy: -18.550 tors. eta vs tors. theta energy: -0.983 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: 10 ===================================== Write number: 210 Temperature: 1.350000 Total energy: -182.597370 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -182.597370 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -182.597370 (E_RNA) where: Base-Base interactions energy: -64.648 where: short stacking energy: -41.250 Base-Backbone interact. energy: -1.616 local terms energy: -116.333154 where: bonds (distance) C4'-P energy: -26.815 bonds (distance) P-C4' energy: -40.158 flat angles C4'-P-C4' energy: -26.208 flat angles P-C4'-P energy: -28.498 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: 211 Temperature: 0.900000 Total energy: -713.034953 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -713.034953 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -713.034953 (E_RNA) where: Base-Base interactions energy: -499.044 where: short stacking energy: -209.405 Base-Backbone interact. energy: -2.776 local terms energy: -211.215579 where: bonds (distance) C4'-P energy: -30.116 bonds (distance) P-C4' energy: -40.726 flat angles C4'-P-C4' energy: -43.442 flat angles P-C4'-P energy: -34.820 tors. eta vs tors. theta energy: -62.111 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: 2, replica: 3 ===================================== Write number: 211 Temperature: 0.950000 Total energy: -694.682895 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -694.682895 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -694.682895 (E_RNA) where: Base-Base interactions energy: -481.884 where: short stacking energy: -203.291 Base-Backbone interact. energy: -0.544 local terms energy: -212.254845 where: bonds (distance) C4'-P energy: -44.387 bonds (distance) P-C4' energy: -38.064 flat angles C4'-P-C4' energy: -34.290 flat angles P-C4'-P energy: -30.754 tors. eta vs tors. theta energy: -64.761 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 211 Temperature: 1.000000 Total energy: -676.540811 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -676.540811 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -676.540811 (E_RNA) where: Base-Base interactions energy: -454.794 where: short stacking energy: -192.275 Base-Backbone interact. energy: 1.467 local terms energy: -223.213635 where: bonds (distance) C4'-P energy: -46.336 bonds (distance) P-C4' energy: -40.722 flat angles C4'-P-C4' energy: -44.495 flat angles P-C4'-P energy: -30.168 tors. eta vs tors. theta energy: -61.493 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 211 Temperature: 1.050000 Total energy: -585.173937 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.173937 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.173937 (E_RNA) where: Base-Base interactions energy: -389.698 where: short stacking energy: -169.940 Base-Backbone interact. energy: -1.632 local terms energy: -193.843434 where: bonds (distance) C4'-P energy: -38.485 bonds (distance) P-C4' energy: -44.143 flat angles C4'-P-C4' energy: -36.677 flat angles P-C4'-P energy: -26.776 tors. eta vs tors. theta energy: -47.763 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: 2 ===================================== Write number: 211 Temperature: 1.100000 Total energy: -600.880170 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.880170 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.880170 (E_RNA) where: Base-Base interactions energy: -401.907 where: short stacking energy: -171.896 Base-Backbone interact. energy: -0.687 local terms energy: -198.286368 where: bonds (distance) C4'-P energy: -29.405 bonds (distance) P-C4' energy: -35.244 flat angles C4'-P-C4' energy: -43.416 flat angles P-C4'-P energy: -26.116 tors. eta vs tors. theta energy: -64.106 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 211 Temperature: 1.150000 Total energy: -520.075268 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.075268 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.075268 (E_RNA) where: Base-Base interactions energy: -336.072 where: short stacking energy: -146.482 Base-Backbone interact. energy: -0.277 local terms energy: -183.726508 where: bonds (distance) C4'-P energy: -38.539 bonds (distance) P-C4' energy: -43.363 flat angles C4'-P-C4' energy: -34.642 flat angles P-C4'-P energy: -23.455 tors. eta vs tors. theta energy: -43.729 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: 6 ===================================== Write number: 211 Temperature: 1.200000 Total energy: -465.543875 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -465.543875 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -465.543875 (E_RNA) where: Base-Base interactions energy: -306.612 where: short stacking energy: -131.024 Base-Backbone interact. energy: -1.698 local terms energy: -157.234145 where: bonds (distance) C4'-P energy: -30.150 bonds (distance) P-C4' energy: -40.343 flat angles C4'-P-C4' energy: -30.704 flat angles P-C4'-P energy: -25.637 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: 8, replica: 9 ===================================== Write number: 211 Temperature: 1.250000 Total energy: -341.237695 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -341.237695 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -341.237695 (E_RNA) where: Base-Base interactions energy: -208.341 where: short stacking energy: -112.007 Base-Backbone interact. energy: -0.759 local terms energy: -132.137562 where: bonds (distance) C4'-P energy: -30.696 bonds (distance) P-C4' energy: -29.579 flat angles C4'-P-C4' energy: -33.561 flat angles P-C4'-P energy: -16.353 tors. eta vs tors. theta energy: -21.949 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: 5 ===================================== Write number: 211 Temperature: 1.300000 Total energy: -286.169887 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -286.169887 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -286.169887 (E_RNA) where: Base-Base interactions energy: -164.420 where: short stacking energy: -91.123 Base-Backbone interact. energy: 9.651 local terms energy: -131.401252 where: bonds (distance) C4'-P energy: -31.133 bonds (distance) P-C4' energy: -28.865 flat angles C4'-P-C4' energy: -36.955 flat angles P-C4'-P energy: -21.842 tors. eta vs tors. theta energy: -12.606 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: 10, replica: 10 ===================================== Write number: 211 Temperature: 1.350000 Total energy: -175.886174 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -175.886174 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -175.886174 (E_RNA) where: Base-Base interactions energy: -53.347 where: short stacking energy: -48.696 Base-Backbone interact. energy: -0.085 local terms energy: -122.453545 where: bonds (distance) C4'-P energy: -36.630 bonds (distance) P-C4' energy: -37.273 flat angles C4'-P-C4' energy: -36.051 flat angles P-C4'-P energy: -17.689 tors. eta vs tors. theta energy: 5.188 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 212 Temperature: 0.900000 Total energy: -713.534186 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -713.534186 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -713.534186 (E_RNA) where: Base-Base interactions energy: -492.980 where: short stacking energy: -211.922 Base-Backbone interact. energy: -2.035 local terms energy: -218.518934 where: bonds (distance) C4'-P energy: -40.363 bonds (distance) P-C4' energy: -42.178 flat angles C4'-P-C4' energy: -44.291 flat angles P-C4'-P energy: -25.254 tors. eta vs tors. theta energy: -66.432 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 212 Temperature: 0.950000 Total energy: -686.441649 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -686.441649 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -686.441649 (E_RNA) where: Base-Base interactions energy: -472.619 where: short stacking energy: -194.721 Base-Backbone interact. energy: -0.276 local terms energy: -213.546800 where: bonds (distance) C4'-P energy: -31.731 bonds (distance) P-C4' energy: -41.344 flat angles C4'-P-C4' energy: -43.410 flat angles P-C4'-P energy: -37.645 tors. eta vs tors. theta energy: -59.416 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 212 Temperature: 1.000000 Total energy: -670.810219 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -670.810219 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -670.810219 (E_RNA) where: Base-Base interactions energy: -455.988 where: short stacking energy: -199.978 Base-Backbone interact. energy: -0.102 local terms energy: -214.719511 where: bonds (distance) C4'-P energy: -35.607 bonds (distance) P-C4' energy: -43.055 flat angles C4'-P-C4' energy: -46.191 flat angles P-C4'-P energy: -35.916 tors. eta vs tors. theta energy: -53.951 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 212 Temperature: 1.050000 Total energy: -580.588148 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.588148 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.588148 (E_RNA) where: Base-Base interactions energy: -390.833 where: short stacking energy: -165.096 Base-Backbone interact. energy: 3.408 local terms energy: -193.163314 where: bonds (distance) C4'-P energy: -31.545 bonds (distance) P-C4' energy: -42.742 flat angles C4'-P-C4' energy: -45.152 flat angles P-C4'-P energy: -25.527 tors. eta vs tors. theta energy: -48.198 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 212 Temperature: 1.100000 Total energy: -617.244129 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -617.244129 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -617.244129 (E_RNA) where: Base-Base interactions energy: -410.865 where: short stacking energy: -196.223 Base-Backbone interact. energy: -0.722 local terms energy: -205.657071 where: bonds (distance) C4'-P energy: -41.237 bonds (distance) P-C4' energy: -37.162 flat angles C4'-P-C4' energy: -40.531 flat angles P-C4'-P energy: -27.165 tors. eta vs tors. theta energy: -59.563 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 212 Temperature: 1.150000 Total energy: -532.754700 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.754700 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.754700 (E_RNA) where: Base-Base interactions energy: -352.326 where: short stacking energy: -159.652 Base-Backbone interact. energy: 1.897 local terms energy: -182.325280 where: bonds (distance) C4'-P energy: -30.780 bonds (distance) P-C4' energy: -42.196 flat angles C4'-P-C4' energy: -38.564 flat angles P-C4'-P energy: -26.031 tors. eta vs tors. theta energy: -44.754 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 212 Temperature: 1.200000 Total energy: -464.120153 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -464.120153 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -464.120153 (E_RNA) where: Base-Base interactions energy: -286.705 where: short stacking energy: -134.009 Base-Backbone interact. energy: -0.277 local terms energy: -177.137933 where: bonds (distance) C4'-P energy: -39.698 bonds (distance) P-C4' energy: -41.283 flat angles C4'-P-C4' energy: -42.440 flat angles P-C4'-P energy: -18.623 tors. eta vs tors. theta energy: -35.094 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 212 Temperature: 1.250000 Total energy: -326.721004 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -326.721004 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -326.721004 (E_RNA) where: Base-Base interactions energy: -182.674 where: short stacking energy: -75.593 Base-Backbone interact. energy: -1.471 local terms energy: -142.576122 where: bonds (distance) C4'-P energy: -37.448 bonds (distance) P-C4' energy: -40.508 flat angles C4'-P-C4' energy: -33.141 flat angles P-C4'-P energy: -17.044 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: 9, replica: 5 ===================================== Write number: 212 Temperature: 1.300000 Total energy: -322.397330 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -322.397330 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -322.397330 (E_RNA) where: Base-Base interactions energy: -184.128 where: short stacking energy: -85.330 Base-Backbone interact. energy: -0.146 local terms energy: -138.122450 where: bonds (distance) C4'-P energy: -30.798 bonds (distance) P-C4' energy: -35.166 flat angles C4'-P-C4' energy: -32.052 flat angles P-C4'-P energy: -20.943 tors. eta vs tors. theta energy: -19.163 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: 10, replica: 10 ===================================== Write number: 212 Temperature: 1.350000 Total energy: -178.223970 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -178.223970 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -178.223970 (E_RNA) where: Base-Base interactions energy: -56.413 where: short stacking energy: -54.327 Base-Backbone interact. energy: -0.067 local terms energy: -121.744297 where: bonds (distance) C4'-P energy: -31.549 bonds (distance) P-C4' energy: -36.507 flat angles C4'-P-C4' energy: -33.865 flat angles P-C4'-P energy: -24.725 tors. eta vs tors. theta energy: 4.902 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: 1, replica: 4 ===================================== Write number: 213 Temperature: 0.900000 Total energy: -712.839817 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -712.839817 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -712.839817 (E_RNA) where: Base-Base interactions energy: -502.328 where: short stacking energy: -204.896 Base-Backbone interact. energy: -0.320 local terms energy: -210.191754 where: bonds (distance) C4'-P energy: -38.401 bonds (distance) P-C4' energy: -39.022 flat angles C4'-P-C4' energy: -40.643 flat angles P-C4'-P energy: -28.203 tors. eta vs tors. theta energy: -63.922 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: 7 ===================================== Write number: 213 Temperature: 0.950000 Total energy: -665.857160 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -665.857160 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -665.857160 (E_RNA) where: Base-Base interactions energy: -459.892 where: short stacking energy: -200.451 Base-Backbone interact. energy: -0.222 local terms energy: -205.742877 where: bonds (distance) C4'-P energy: -41.202 bonds (distance) P-C4' energy: -38.759 flat angles C4'-P-C4' energy: -35.841 flat angles P-C4'-P energy: -30.084 tors. eta vs tors. theta energy: -59.857 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: 3, replica: 3 ===================================== Write number: 213 Temperature: 1.000000 Total energy: -678.443804 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -678.443804 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -678.443804 (E_RNA) where: Base-Base interactions energy: -469.520 where: short stacking energy: -212.219 Base-Backbone interact. energy: -0.080 local terms energy: -208.843910 where: bonds (distance) C4'-P energy: -37.797 bonds (distance) P-C4' energy: -41.139 flat angles C4'-P-C4' energy: -44.366 flat angles P-C4'-P energy: -20.920 tors. eta vs tors. theta energy: -64.621 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 213 Temperature: 1.050000 Total energy: -568.121346 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.121346 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.121346 (E_RNA) where: Base-Base interactions energy: -391.034 where: short stacking energy: -166.245 Base-Backbone interact. energy: 1.057 local terms energy: -178.144158 where: bonds (distance) C4'-P energy: -39.850 bonds (distance) P-C4' energy: -36.090 flat angles C4'-P-C4' energy: -37.986 flat angles P-C4'-P energy: -25.049 tors. eta vs tors. theta energy: -39.169 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 213 Temperature: 1.100000 Total energy: -607.924240 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.924240 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.924240 (E_RNA) where: Base-Base interactions energy: -403.884 where: short stacking energy: -179.498 Base-Backbone interact. energy: -0.302 local terms energy: -203.737516 where: bonds (distance) C4'-P energy: -43.738 bonds (distance) P-C4' energy: -29.549 flat angles C4'-P-C4' energy: -39.386 flat angles P-C4'-P energy: -32.702 tors. eta vs tors. theta energy: -58.361 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: 8 ===================================== Write number: 213 Temperature: 1.150000 Total energy: -508.234277 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.234277 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.234277 (E_RNA) where: Base-Base interactions energy: -336.619 where: short stacking energy: -155.366 Base-Backbone interact. energy: 1.069 local terms energy: -172.684141 where: bonds (distance) C4'-P energy: -32.989 bonds (distance) P-C4' energy: -32.515 flat angles C4'-P-C4' energy: -39.638 flat angles P-C4'-P energy: -27.974 tors. eta vs tors. theta energy: -39.568 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 213 Temperature: 1.200000 Total energy: -428.310556 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -428.310556 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -428.310556 (E_RNA) where: Base-Base interactions energy: -265.456 where: short stacking energy: -128.551 Base-Backbone interact. energy: -2.164 local terms energy: -160.690453 where: bonds (distance) C4'-P energy: -35.914 bonds (distance) P-C4' energy: -38.797 flat angles C4'-P-C4' energy: -35.026 flat angles P-C4'-P energy: -23.999 tors. eta vs tors. theta energy: -26.955 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 213 Temperature: 1.250000 Total energy: -324.813003 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -324.813003 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -324.813003 (E_RNA) where: Base-Base interactions energy: -198.605 where: short stacking energy: -86.103 Base-Backbone interact. energy: -0.215 local terms energy: -125.993110 where: bonds (distance) C4'-P energy: -32.755 bonds (distance) P-C4' energy: -37.602 flat angles C4'-P-C4' energy: -27.122 flat angles P-C4'-P energy: -16.393 tors. eta vs tors. theta energy: -12.121 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 213 Temperature: 1.300000 Total energy: -306.747806 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -306.747806 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -306.747806 (E_RNA) where: Base-Base interactions energy: -181.777 where: short stacking energy: -79.316 Base-Backbone interact. energy: 1.443 local terms energy: -126.413573 where: bonds (distance) C4'-P energy: -26.026 bonds (distance) P-C4' energy: -40.659 flat angles C4'-P-C4' energy: -31.891 flat angles P-C4'-P energy: -22.951 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: 10 ===================================== Write number: 213 Temperature: 1.350000 Total energy: -181.248777 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -181.248777 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -181.248777 (E_RNA) where: Base-Base interactions energy: -65.752 where: short stacking energy: -59.061 Base-Backbone interact. energy: 1.168 local terms energy: -116.664416 where: bonds (distance) C4'-P energy: -32.536 bonds (distance) P-C4' energy: -33.926 flat angles C4'-P-C4' energy: -25.611 flat angles P-C4'-P energy: -16.673 tors. eta vs tors. theta energy: -7.917 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 214 Temperature: 0.900000 Total energy: -690.545802 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -690.545802 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -690.545802 (E_RNA) where: Base-Base interactions energy: -482.947 where: short stacking energy: -204.697 Base-Backbone interact. energy: -0.694 local terms energy: -206.904338 where: bonds (distance) C4'-P energy: -32.639 bonds (distance) P-C4' energy: -36.929 flat angles C4'-P-C4' energy: -39.987 flat angles P-C4'-P energy: -32.990 tors. eta vs tors. theta energy: -64.360 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: 4 ===================================== Write number: 214 Temperature: 0.950000 Total energy: -705.647357 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -705.647357 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -705.647357 (E_RNA) where: Base-Base interactions energy: -500.534 where: short stacking energy: -201.845 Base-Backbone interact. energy: -0.194 local terms energy: -204.920063 where: bonds (distance) C4'-P energy: -35.189 bonds (distance) P-C4' energy: -31.706 flat angles C4'-P-C4' energy: -46.028 flat angles P-C4'-P energy: -32.169 tors. eta vs tors. theta energy: -59.828 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 214 Temperature: 1.000000 Total energy: -683.402793 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -683.402793 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -683.402793 (E_RNA) where: Base-Base interactions energy: -452.674 where: short stacking energy: -193.254 Base-Backbone interact. energy: -2.704 local terms energy: -228.024700 where: bonds (distance) C4'-P energy: -43.147 bonds (distance) P-C4' energy: -45.372 flat angles C4'-P-C4' energy: -46.609 flat angles P-C4'-P energy: -28.049 tors. eta vs tors. theta energy: -64.848 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: 4, replica: 1 ===================================== Write number: 214 Temperature: 1.050000 Total energy: -582.182839 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.182839 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.182839 (E_RNA) where: Base-Base interactions energy: -386.695 where: short stacking energy: -172.270 Base-Backbone interact. energy: -0.354 local terms energy: -195.133514 where: bonds (distance) C4'-P energy: -37.092 bonds (distance) P-C4' energy: -37.238 flat angles C4'-P-C4' energy: -37.470 flat angles P-C4'-P energy: -31.139 tors. eta vs tors. theta energy: -52.194 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 214 Temperature: 1.100000 Total energy: -626.082467 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -626.082467 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -626.082467 (E_RNA) where: Base-Base interactions energy: -415.141 where: short stacking energy: -169.983 Base-Backbone interact. energy: -0.142 local terms energy: -210.799588 where: bonds (distance) C4'-P energy: -37.023 bonds (distance) P-C4' energy: -46.122 flat angles C4'-P-C4' energy: -42.066 flat angles P-C4'-P energy: -28.905 tors. eta vs tors. theta energy: -56.684 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: 8 ===================================== Write number: 214 Temperature: 1.150000 Total energy: -498.876902 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -498.876902 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.876902 (E_RNA) where: Base-Base interactions energy: -331.528 where: short stacking energy: -149.465 Base-Backbone interact. energy: -0.077 local terms energy: -167.271626 where: bonds (distance) C4'-P energy: -28.062 bonds (distance) P-C4' energy: -39.617 flat angles C4'-P-C4' energy: -40.624 flat angles P-C4'-P energy: -22.423 tors. eta vs tors. theta energy: -36.546 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 214 Temperature: 1.200000 Total energy: -431.790053 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -431.790053 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -431.790053 (E_RNA) where: Base-Base interactions energy: -279.953 where: short stacking energy: -129.955 Base-Backbone interact. energy: -0.382 local terms energy: -151.455550 where: bonds (distance) C4'-P energy: -28.468 bonds (distance) P-C4' energy: -39.093 flat angles C4'-P-C4' energy: -36.732 flat angles P-C4'-P energy: -15.282 tors. eta vs tors. theta energy: -31.881 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: 8, replica: 5 ===================================== Write number: 214 Temperature: 1.250000 Total energy: -404.160872 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -404.160872 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -404.160872 (E_RNA) where: Base-Base interactions energy: -256.889 where: short stacking energy: -127.052 Base-Backbone interact. energy: -0.484 local terms energy: -146.787933 where: bonds (distance) C4'-P energy: -30.469 bonds (distance) P-C4' energy: -26.563 flat angles C4'-P-C4' energy: -37.337 flat angles P-C4'-P energy: -24.552 tors. eta vs tors. theta energy: -27.867 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: 9, replica: 9 ===================================== Write number: 214 Temperature: 1.300000 Total energy: -321.281201 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -321.281201 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -321.281201 (E_RNA) where: Base-Base interactions energy: -183.911 where: short stacking energy: -91.791 Base-Backbone interact. energy: 0.190 local terms energy: -137.560537 where: bonds (distance) C4'-P energy: -33.326 bonds (distance) P-C4' energy: -38.966 flat angles C4'-P-C4' energy: -34.121 flat angles P-C4'-P energy: -18.635 tors. eta vs tors. theta energy: -12.512 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 214 Temperature: 1.350000 Total energy: -188.959943 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -188.959943 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -188.959943 (E_RNA) where: Base-Base interactions energy: -72.791 where: short stacking energy: -73.020 Base-Backbone interact. energy: -0.701 local terms energy: -115.467866 where: bonds (distance) C4'-P energy: -39.610 bonds (distance) P-C4' energy: -31.351 flat angles C4'-P-C4' energy: -30.134 flat angles P-C4'-P energy: -8.815 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: 1, replica: 7 ===================================== Write number: 215 Temperature: 0.900000 Total energy: -694.741768 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -694.741768 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -694.741768 (E_RNA) where: Base-Base interactions energy: -474.233 where: short stacking energy: -204.130 Base-Backbone interact. energy: -0.111 local terms energy: -220.397622 where: bonds (distance) C4'-P energy: -35.122 bonds (distance) P-C4' energy: -42.572 flat angles C4'-P-C4' energy: -44.775 flat angles P-C4'-P energy: -29.666 tors. eta vs tors. theta energy: -68.263 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 215 Temperature: 0.950000 Total energy: -702.485911 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -702.485911 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -702.485911 (E_RNA) where: Base-Base interactions energy: -483.265 where: short stacking energy: -190.484 Base-Backbone interact. energy: -0.740 local terms energy: -218.481116 where: bonds (distance) C4'-P energy: -39.716 bonds (distance) P-C4' energy: -45.388 flat angles C4'-P-C4' energy: -40.793 flat angles P-C4'-P energy: -33.537 tors. eta vs tors. theta energy: -59.048 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 215 Temperature: 1.000000 Total energy: -673.764189 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -673.764189 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -673.764189 (E_RNA) where: Base-Base interactions energy: -457.690 where: short stacking energy: -193.387 Base-Backbone interact. energy: -0.059 local terms energy: -216.015217 where: bonds (distance) C4'-P energy: -37.226 bonds (distance) P-C4' energy: -39.116 flat angles C4'-P-C4' energy: -50.089 flat angles P-C4'-P energy: -29.081 tors. eta vs tors. theta energy: -60.504 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: 2 ===================================== Write number: 215 Temperature: 1.050000 Total energy: -629.052158 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -629.052158 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -629.052158 (E_RNA) where: Base-Base interactions energy: -414.573 where: short stacking energy: -186.240 Base-Backbone interact. energy: 0.225 local terms energy: -214.704150 where: bonds (distance) C4'-P energy: -34.891 bonds (distance) P-C4' energy: -43.869 flat angles C4'-P-C4' energy: -42.330 flat angles P-C4'-P energy: -30.409 tors. eta vs tors. theta energy: -63.206 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 215 Temperature: 1.100000 Total energy: -580.905382 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.905382 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.905382 (E_RNA) where: Base-Base interactions energy: -390.317 where: short stacking energy: -168.858 Base-Backbone interact. energy: 0.399 local terms energy: -190.986709 where: bonds (distance) C4'-P energy: -37.964 bonds (distance) P-C4' energy: -38.327 flat angles C4'-P-C4' energy: -43.611 flat angles P-C4'-P energy: -27.718 tors. eta vs tors. theta energy: -43.367 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 215 Temperature: 1.150000 Total energy: -514.887582 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.887582 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.887582 (E_RNA) where: Base-Base interactions energy: -334.091 where: short stacking energy: -148.409 Base-Backbone interact. energy: -0.087 local terms energy: -180.709013 where: bonds (distance) C4'-P energy: -28.921 bonds (distance) P-C4' energy: -39.921 flat angles C4'-P-C4' energy: -33.670 flat angles P-C4'-P energy: -30.592 tors. eta vs tors. theta energy: -47.604 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: 6 ===================================== Write number: 215 Temperature: 1.200000 Total energy: -442.693864 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -442.693864 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -442.693864 (E_RNA) where: Base-Base interactions energy: -276.732 where: short stacking energy: -139.883 Base-Backbone interact. energy: 0.084 local terms energy: -166.045705 where: bonds (distance) C4'-P energy: -37.412 bonds (distance) P-C4' energy: -37.990 flat angles C4'-P-C4' energy: -42.155 flat angles P-C4'-P energy: -17.125 tors. eta vs tors. theta energy: -31.364 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: 8, replica: 5 ===================================== Write number: 215 Temperature: 1.250000 Total energy: -435.762023 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -435.762023 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -435.762023 (E_RNA) where: Base-Base interactions energy: -259.705 where: short stacking energy: -135.809 Base-Backbone interact. energy: -2.281 local terms energy: -173.776485 where: bonds (distance) C4'-P energy: -39.261 bonds (distance) P-C4' energy: -38.745 flat angles C4'-P-C4' energy: -40.671 flat angles P-C4'-P energy: -24.426 tors. eta vs tors. theta energy: -30.674 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 215 Temperature: 1.300000 Total energy: -303.525182 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -303.525182 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -303.525182 (E_RNA) where: Base-Base interactions energy: -171.658 where: short stacking energy: -85.881 Base-Backbone interact. energy: 0.054 local terms energy: -131.920318 where: bonds (distance) C4'-P energy: -38.382 bonds (distance) P-C4' energy: -31.821 flat angles C4'-P-C4' energy: -32.214 flat angles P-C4'-P energy: -12.006 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: 10, replica: 10 ===================================== Write number: 215 Temperature: 1.350000 Total energy: -184.946157 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -184.946157 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -184.946157 (E_RNA) where: Base-Base interactions energy: -64.366 where: short stacking energy: -63.971 Base-Backbone interact. energy: -0.866 local terms energy: -119.714272 where: bonds (distance) C4'-P energy: -31.116 bonds (distance) P-C4' energy: -40.224 flat angles C4'-P-C4' energy: -27.317 flat angles P-C4'-P energy: -17.428 tors. eta vs tors. theta energy: -3.629 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: 4 ===================================== Write number: 216 Temperature: 0.900000 Total energy: -712.140079 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -712.140079 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -712.140079 (E_RNA) where: Base-Base interactions energy: -490.507 where: short stacking energy: -196.476 Base-Backbone interact. energy: -0.770 local terms energy: -220.863420 where: bonds (distance) C4'-P energy: -42.024 bonds (distance) P-C4' energy: -37.844 flat angles C4'-P-C4' energy: -47.775 flat angles P-C4'-P energy: -30.446 tors. eta vs tors. theta energy: -62.774 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 216 Temperature: 0.950000 Total energy: -673.475502 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -673.475502 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -673.475502 (E_RNA) where: Base-Base interactions energy: -460.937 where: short stacking energy: -210.468 Base-Backbone interact. energy: -0.134 local terms energy: -212.403890 where: bonds (distance) C4'-P energy: -33.997 bonds (distance) P-C4' energy: -40.649 flat angles C4'-P-C4' energy: -42.046 flat angles P-C4'-P energy: -29.353 tors. eta vs tors. theta energy: -66.360 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 216 Temperature: 1.000000 Total energy: -662.503661 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -662.503661 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -662.503661 (E_RNA) where: Base-Base interactions energy: -445.153 where: short stacking energy: -194.005 Base-Backbone interact. energy: -0.816 local terms energy: -216.535209 where: bonds (distance) C4'-P energy: -35.040 bonds (distance) P-C4' energy: -43.604 flat angles C4'-P-C4' energy: -48.223 flat angles P-C4'-P energy: -25.398 tors. eta vs tors. theta energy: -64.270 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 216 Temperature: 1.050000 Total energy: -623.470636 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -623.470636 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -623.470636 (E_RNA) where: Base-Base interactions energy: -422.818 where: short stacking energy: -188.625 Base-Backbone interact. energy: -0.911 local terms energy: -199.742515 where: bonds (distance) C4'-P energy: -31.249 bonds (distance) P-C4' energy: -36.435 flat angles C4'-P-C4' energy: -41.182 flat angles P-C4'-P energy: -27.479 tors. eta vs tors. theta energy: -63.397 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: 5, replica: 1 ===================================== Write number: 216 Temperature: 1.100000 Total energy: -558.665819 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.665819 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.665819 (E_RNA) where: Base-Base interactions energy: -369.637 where: short stacking energy: -154.306 Base-Backbone interact. energy: 0.926 local terms energy: -189.954914 where: bonds (distance) C4'-P energy: -40.782 bonds (distance) P-C4' energy: -36.656 flat angles C4'-P-C4' energy: -43.959 flat angles P-C4'-P energy: -24.899 tors. eta vs tors. theta energy: -43.658 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 216 Temperature: 1.150000 Total energy: -492.188532 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -492.188532 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -492.188532 (E_RNA) where: Base-Base interactions energy: -317.707 where: short stacking energy: -160.452 Base-Backbone interact. energy: -0.513 local terms energy: -173.969111 where: bonds (distance) C4'-P energy: -37.417 bonds (distance) P-C4' energy: -35.566 flat angles C4'-P-C4' energy: -36.356 flat angles P-C4'-P energy: -20.484 tors. eta vs tors. theta energy: -44.146 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: 5 ===================================== Write number: 216 Temperature: 1.200000 Total energy: -443.725728 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -443.725728 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -443.725728 (E_RNA) where: Base-Base interactions energy: -285.516 where: short stacking energy: -125.662 Base-Backbone interact. energy: -0.176 local terms energy: -158.033292 where: bonds (distance) C4'-P energy: -35.746 bonds (distance) P-C4' energy: -38.433 flat angles C4'-P-C4' energy: -27.455 flat angles P-C4'-P energy: -23.706 tors. eta vs tors. theta energy: -32.693 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 216 Temperature: 1.250000 Total energy: -403.432392 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -403.432392 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -403.432392 (E_RNA) where: Base-Base interactions energy: -253.581 where: short stacking energy: -124.374 Base-Backbone interact. energy: -1.002 local terms energy: -148.849496 where: bonds (distance) C4'-P energy: -30.047 bonds (distance) P-C4' energy: -37.985 flat angles C4'-P-C4' energy: -39.190 flat angles P-C4'-P energy: -14.786 tors. eta vs tors. theta energy: -26.842 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 216 Temperature: 1.300000 Total energy: -281.035391 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -281.035391 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -281.035391 (E_RNA) where: Base-Base interactions energy: -153.284 where: short stacking energy: -77.632 Base-Backbone interact. energy: -1.129 local terms energy: -126.622349 where: bonds (distance) C4'-P energy: -30.957 bonds (distance) P-C4' energy: -32.567 flat angles C4'-P-C4' energy: -37.936 flat angles P-C4'-P energy: -20.699 tors. eta vs tors. theta energy: -4.464 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 216 Temperature: 1.350000 Total energy: -172.011080 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -172.011080 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -172.011080 (E_RNA) where: Base-Base interactions energy: -69.298 where: short stacking energy: -49.984 Base-Backbone interact. energy: -0.450 local terms energy: -102.263263 where: bonds (distance) C4'-P energy: -29.544 bonds (distance) P-C4' energy: -44.211 flat angles C4'-P-C4' energy: -26.577 flat angles P-C4'-P energy: -6.873 tors. eta vs tors. theta energy: 4.941 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 217 Temperature: 0.900000 Total energy: -716.960432 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -716.960432 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -716.960432 (E_RNA) where: Base-Base interactions energy: -495.561 where: short stacking energy: -200.540 Base-Backbone interact. energy: -1.916 local terms energy: -219.483138 where: bonds (distance) C4'-P energy: -36.897 bonds (distance) P-C4' energy: -40.794 flat angles C4'-P-C4' energy: -47.419 flat angles P-C4'-P energy: -34.641 tors. eta vs tors. theta energy: -59.732 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: 7 ===================================== Write number: 217 Temperature: 0.950000 Total energy: -686.241423 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -686.241423 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -686.241423 (E_RNA) where: Base-Base interactions energy: -471.815 where: short stacking energy: -212.289 Base-Backbone interact. energy: 0.109 local terms energy: -214.535097 where: bonds (distance) C4'-P energy: -37.942 bonds (distance) P-C4' energy: -36.360 flat angles C4'-P-C4' energy: -41.487 flat angles P-C4'-P energy: -30.497 tors. eta vs tors. theta energy: -68.250 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 217 Temperature: 1.000000 Total energy: -631.231084 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -631.231084 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -631.231084 (E_RNA) where: Base-Base interactions energy: -429.225 where: short stacking energy: -168.849 Base-Backbone interact. energy: -2.349 local terms energy: -199.657074 where: bonds (distance) C4'-P energy: -39.811 bonds (distance) P-C4' energy: -37.588 flat angles C4'-P-C4' energy: -43.670 flat angles P-C4'-P energy: -30.022 tors. eta vs tors. theta energy: -48.566 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: 2 ===================================== Write number: 217 Temperature: 1.050000 Total energy: -619.611595 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -619.611595 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -619.611595 (E_RNA) where: Base-Base interactions energy: -414.024 where: short stacking energy: -192.191 Base-Backbone interact. energy: -0.056 local terms energy: -205.531498 where: bonds (distance) C4'-P energy: -33.518 bonds (distance) P-C4' energy: -38.914 flat angles C4'-P-C4' energy: -37.910 flat angles P-C4'-P energy: -32.155 tors. eta vs tors. theta energy: -63.035 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: 5, replica: 1 ===================================== Write number: 217 Temperature: 1.100000 Total energy: -551.607400 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.607400 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.607400 (E_RNA) where: Base-Base interactions energy: -367.627 where: short stacking energy: -156.032 Base-Backbone interact. energy: -0.403 local terms energy: -183.576551 where: bonds (distance) C4'-P energy: -38.109 bonds (distance) P-C4' energy: -41.971 flat angles C4'-P-C4' energy: -40.056 flat angles P-C4'-P energy: -23.787 tors. eta vs tors. theta energy: -39.655 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 217 Temperature: 1.150000 Total energy: -440.850398 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -440.850398 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -440.850398 (E_RNA) where: Base-Base interactions energy: -276.993 where: short stacking energy: -124.668 Base-Backbone interact. energy: 0.990 local terms energy: -164.847685 where: bonds (distance) C4'-P energy: -36.886 bonds (distance) P-C4' energy: -38.264 flat angles C4'-P-C4' energy: -33.310 flat angles P-C4'-P energy: -30.930 tors. eta vs tors. theta energy: -25.457 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 217 Temperature: 1.200000 Total energy: -436.496131 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -436.496131 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -436.496131 (E_RNA) where: Base-Base interactions energy: -274.385 where: short stacking energy: -131.123 Base-Backbone interact. energy: 1.031 local terms energy: -163.142851 where: bonds (distance) C4'-P energy: -37.696 bonds (distance) P-C4' energy: -34.084 flat angles C4'-P-C4' energy: -38.822 flat angles P-C4'-P energy: -17.129 tors. eta vs tors. theta energy: -35.412 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 217 Temperature: 1.250000 Total energy: -363.929352 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -363.929352 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -363.929352 (E_RNA) where: Base-Base interactions energy: -212.870 where: short stacking energy: -104.162 Base-Backbone interact. energy: 0.839 local terms energy: -151.897986 where: bonds (distance) C4'-P energy: -37.130 bonds (distance) P-C4' energy: -37.787 flat angles C4'-P-C4' energy: -41.200 flat angles P-C4'-P energy: -18.286 tors. eta vs tors. theta energy: -17.496 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: 217 Temperature: 1.300000 Total energy: -303.036886 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -303.036886 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -303.036886 (E_RNA) where: Base-Base interactions energy: -173.185 where: short stacking energy: -92.203 Base-Backbone interact. energy: 0.062 local terms energy: -129.913900 where: bonds (distance) C4'-P energy: -41.487 bonds (distance) P-C4' energy: -33.765 flat angles C4'-P-C4' energy: -29.295 flat angles P-C4'-P energy: -17.494 tors. eta vs tors. theta energy: -7.872 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: 10, replica: 10 ===================================== Write number: 217 Temperature: 1.350000 Total energy: -171.758799 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -171.758799 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -171.758799 (E_RNA) where: Base-Base interactions energy: -60.970 where: short stacking energy: -54.288 Base-Backbone interact. energy: -1.646 local terms energy: -109.143361 where: bonds (distance) C4'-P energy: -34.927 bonds (distance) P-C4' energy: -32.788 flat angles C4'-P-C4' energy: -27.044 flat angles P-C4'-P energy: -15.791 tors. eta vs tors. theta energy: 1.406 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 218 Temperature: 0.900000 Total energy: -715.139700 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -715.139700 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -715.139700 (E_RNA) where: Base-Base interactions energy: -509.249 where: short stacking energy: -199.443 Base-Backbone interact. energy: 0.856 local terms energy: -206.746142 where: bonds (distance) C4'-P energy: -38.779 bonds (distance) P-C4' energy: -43.805 flat angles C4'-P-C4' energy: -42.714 flat angles P-C4'-P energy: -27.027 tors. eta vs tors. theta energy: -54.421 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: 7 ===================================== Write number: 218 Temperature: 0.950000 Total energy: -655.803780 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -655.803780 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -655.803780 (E_RNA) where: Base-Base interactions energy: -453.041 where: short stacking energy: -211.829 Base-Backbone interact. energy: -0.631 local terms energy: -202.131336 where: bonds (distance) C4'-P energy: -29.478 bonds (distance) P-C4' energy: -41.449 flat angles C4'-P-C4' energy: -44.319 flat angles P-C4'-P energy: -25.303 tors. eta vs tors. theta energy: -61.583 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 218 Temperature: 1.000000 Total energy: -659.568268 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -659.568268 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -659.568268 (E_RNA) where: Base-Base interactions energy: -458.929 where: short stacking energy: -169.850 Base-Backbone interact. energy: -2.445 local terms energy: -198.193871 where: bonds (distance) C4'-P energy: -39.303 bonds (distance) P-C4' energy: -37.895 flat angles C4'-P-C4' energy: -42.494 flat angles P-C4'-P energy: -30.599 tors. eta vs tors. theta energy: -47.902 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: 4, replica: 2 ===================================== Write number: 218 Temperature: 1.050000 Total energy: -624.850519 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -624.850519 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -624.850519 (E_RNA) where: Base-Base interactions energy: -415.755 where: short stacking energy: -190.307 Base-Backbone interact. energy: -0.309 local terms energy: -208.786105 where: bonds (distance) C4'-P energy: -37.626 bonds (distance) P-C4' energy: -39.742 flat angles C4'-P-C4' energy: -35.656 flat angles P-C4'-P energy: -31.897 tors. eta vs tors. theta energy: -63.865 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: 5, replica: 1 ===================================== Write number: 218 Temperature: 1.100000 Total energy: -573.122580 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.122580 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.122580 (E_RNA) where: Base-Base interactions energy: -387.932 where: short stacking energy: -151.140 Base-Backbone interact. energy: -0.632 local terms energy: -184.558853 where: bonds (distance) C4'-P energy: -33.188 bonds (distance) P-C4' energy: -44.451 flat angles C4'-P-C4' energy: -39.820 flat angles P-C4'-P energy: -22.723 tors. eta vs tors. theta energy: -44.376 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: 5 ===================================== Write number: 218 Temperature: 1.150000 Total energy: -456.169982 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -456.169982 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -456.169982 (E_RNA) where: Base-Base interactions energy: -290.132 where: short stacking energy: -134.836 Base-Backbone interact. energy: -0.811 local terms energy: -165.226533 where: bonds (distance) C4'-P energy: -36.432 bonds (distance) P-C4' energy: -33.714 flat angles C4'-P-C4' energy: -36.481 flat angles P-C4'-P energy: -29.870 tors. eta vs tors. theta energy: -28.730 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: 7, replica: 8 ===================================== Write number: 218 Temperature: 1.200000 Total energy: -469.888443 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -469.888443 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -469.888443 (E_RNA) where: Base-Base interactions energy: -295.633 where: short stacking energy: -136.815 Base-Backbone interact. energy: -1.925 local terms energy: -172.330429 where: bonds (distance) C4'-P energy: -39.797 bonds (distance) P-C4' energy: -31.441 flat angles C4'-P-C4' energy: -38.670 flat angles P-C4'-P energy: -27.432 tors. eta vs tors. theta energy: -34.991 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: 6 ===================================== Write number: 218 Temperature: 1.250000 Total energy: -361.833132 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -361.833132 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -361.833132 (E_RNA) where: Base-Base interactions energy: -200.692 where: short stacking energy: -100.187 Base-Backbone interact. energy: -0.387 local terms energy: -160.753966 where: bonds (distance) C4'-P energy: -33.979 bonds (distance) P-C4' energy: -34.631 flat angles C4'-P-C4' energy: -36.473 flat angles P-C4'-P energy: -22.265 tors. eta vs tors. theta energy: -33.405 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: 9 ===================================== Write number: 218 Temperature: 1.300000 Total energy: -303.952386 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -303.952386 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -303.952386 (E_RNA) where: Base-Base interactions energy: -177.831 where: short stacking energy: -91.978 Base-Backbone interact. energy: -0.466 local terms energy: -125.655393 where: bonds (distance) C4'-P energy: -28.746 bonds (distance) P-C4' energy: -34.262 flat angles C4'-P-C4' energy: -34.891 flat angles P-C4'-P energy: -17.554 tors. eta vs tors. theta energy: -10.203 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: 10 ===================================== Write number: 218 Temperature: 1.350000 Total energy: -191.794805 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -191.794805 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -191.794805 (E_RNA) where: Base-Base interactions energy: -84.009 where: short stacking energy: -65.068 Base-Backbone interact. energy: 3.274 local terms energy: -111.059162 where: bonds (distance) C4'-P energy: -28.839 bonds (distance) P-C4' energy: -41.485 flat angles C4'-P-C4' energy: -19.400 flat angles P-C4'-P energy: -20.765 tors. eta vs tors. theta energy: -0.570 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 219 Temperature: 0.900000 Total energy: -707.418032 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -707.418032 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -707.418032 (E_RNA) where: Base-Base interactions energy: -490.019 where: short stacking energy: -189.527 Base-Backbone interact. energy: -0.213 local terms energy: -217.185949 where: bonds (distance) C4'-P energy: -39.477 bonds (distance) P-C4' energy: -41.538 flat angles C4'-P-C4' energy: -44.770 flat angles P-C4'-P energy: -32.117 tors. eta vs tors. theta energy: -59.283 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 219 Temperature: 0.950000 Total energy: -674.398098 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -674.398098 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -674.398098 (E_RNA) where: Base-Base interactions energy: -450.219 where: short stacking energy: -200.258 Base-Backbone interact. energy: -0.095 local terms energy: -224.083966 where: bonds (distance) C4'-P energy: -45.770 bonds (distance) P-C4' energy: -36.212 flat angles C4'-P-C4' energy: -44.412 flat angles P-C4'-P energy: -35.298 tors. eta vs tors. theta energy: -62.392 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 219 Temperature: 1.000000 Total energy: -661.799118 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -661.799118 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -661.799118 (E_RNA) where: Base-Base interactions energy: -450.843 where: short stacking energy: -180.116 Base-Backbone interact. energy: -0.194 local terms energy: -210.762485 where: bonds (distance) C4'-P energy: -38.025 bonds (distance) P-C4' energy: -42.346 flat angles C4'-P-C4' energy: -43.219 flat angles P-C4'-P energy: -30.433 tors. eta vs tors. theta energy: -56.738 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: 2 ===================================== Write number: 219 Temperature: 1.050000 Total energy: -619.595585 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -619.595585 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -619.595585 (E_RNA) where: Base-Base interactions energy: -415.021 where: short stacking energy: -198.625 Base-Backbone interact. energy: -0.114 local terms energy: -204.460532 where: bonds (distance) C4'-P energy: -33.453 bonds (distance) P-C4' energy: -38.489 flat angles C4'-P-C4' energy: -38.871 flat angles P-C4'-P energy: -30.753 tors. eta vs tors. theta energy: -62.894 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 219 Temperature: 1.100000 Total energy: -580.510638 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.510638 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.510638 (E_RNA) where: Base-Base interactions energy: -395.095 where: short stacking energy: -179.319 Base-Backbone interact. energy: -0.269 local terms energy: -185.146509 where: bonds (distance) C4'-P energy: -40.321 bonds (distance) P-C4' energy: -36.736 flat angles C4'-P-C4' energy: -39.633 flat angles P-C4'-P energy: -23.372 tors. eta vs tors. theta energy: -45.085 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: 5 ===================================== Write number: 219 Temperature: 1.150000 Total energy: -490.541043 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -490.541043 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.541043 (E_RNA) where: Base-Base interactions energy: -332.607 where: short stacking energy: -148.359 Base-Backbone interact. energy: -0.684 local terms energy: -157.249726 where: bonds (distance) C4'-P energy: -37.185 bonds (distance) P-C4' energy: -27.414 flat angles C4'-P-C4' energy: -36.306 flat angles P-C4'-P energy: -22.791 tors. eta vs tors. theta energy: -33.554 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: 7, replica: 8 ===================================== Write number: 219 Temperature: 1.200000 Total energy: -457.767975 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -457.767975 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -457.767975 (E_RNA) where: Base-Base interactions energy: -299.809 where: short stacking energy: -130.847 Base-Backbone interact. energy: -2.034 local terms energy: -155.925007 where: bonds (distance) C4'-P energy: -37.904 bonds (distance) P-C4' energy: -32.548 flat angles C4'-P-C4' energy: -37.110 flat angles P-C4'-P energy: -21.430 tors. eta vs tors. theta energy: -26.934 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: 6 ===================================== Write number: 219 Temperature: 1.250000 Total energy: -364.359691 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -364.359691 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -364.359691 (E_RNA) where: Base-Base interactions energy: -248.643 where: short stacking energy: -112.416 Base-Backbone interact. energy: 0.503 local terms energy: -116.218795 where: bonds (distance) C4'-P energy: -14.448 bonds (distance) P-C4' energy: -33.630 flat angles C4'-P-C4' energy: -31.427 flat angles P-C4'-P energy: -18.376 tors. eta vs tors. theta energy: -18.339 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 219 Temperature: 1.300000 Total energy: -294.125519 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -294.125519 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -294.125519 (E_RNA) where: Base-Base interactions energy: -150.146 where: short stacking energy: -74.975 Base-Backbone interact. energy: -0.807 local terms energy: -143.172870 where: bonds (distance) C4'-P energy: -41.304 bonds (distance) P-C4' energy: -39.951 flat angles C4'-P-C4' energy: -33.580 flat angles P-C4'-P energy: -24.786 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: 10 ===================================== Write number: 219 Temperature: 1.350000 Total energy: -191.236338 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -191.236338 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -191.236338 (E_RNA) where: Base-Base interactions energy: -87.894 where: short stacking energy: -59.191 Base-Backbone interact. energy: 0.602 local terms energy: -103.944217 where: bonds (distance) C4'-P energy: -29.695 bonds (distance) P-C4' energy: -35.947 flat angles C4'-P-C4' energy: -26.389 flat angles P-C4'-P energy: -11.053 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: 4 ===================================== Write number: 220 Temperature: 0.900000 Total energy: -713.567889 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -713.567889 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -713.567889 (E_RNA) where: Base-Base interactions energy: -487.819 where: short stacking energy: -201.762 Base-Backbone interact. energy: -0.144 local terms energy: -225.605537 where: bonds (distance) C4'-P energy: -42.365 bonds (distance) P-C4' energy: -40.933 flat angles C4'-P-C4' energy: -42.374 flat angles P-C4'-P energy: -38.106 tors. eta vs tors. theta energy: -61.827 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: 7 ===================================== Write number: 220 Temperature: 0.950000 Total energy: -677.489419 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -677.489419 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -677.489419 (E_RNA) where: Base-Base interactions energy: -451.640 where: short stacking energy: -196.661 Base-Backbone interact. energy: -1.162 local terms energy: -224.687152 where: bonds (distance) C4'-P energy: -42.094 bonds (distance) P-C4' energy: -44.462 flat angles C4'-P-C4' energy: -46.659 flat angles P-C4'-P energy: -30.422 tors. eta vs tors. theta energy: -61.049 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 220 Temperature: 1.000000 Total energy: -660.148971 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -660.148971 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -660.148971 (E_RNA) where: Base-Base interactions energy: -448.365 where: short stacking energy: -181.550 Base-Backbone interact. energy: -0.496 local terms energy: -211.287821 where: bonds (distance) C4'-P energy: -41.688 bonds (distance) P-C4' energy: -44.187 flat angles C4'-P-C4' energy: -39.931 flat angles P-C4'-P energy: -30.447 tors. eta vs tors. theta energy: -55.034 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 220 Temperature: 1.050000 Total energy: -627.668829 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -627.668829 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -627.668829 (E_RNA) where: Base-Base interactions energy: -410.184 where: short stacking energy: -186.565 Base-Backbone interact. energy: 0.884 local terms energy: -218.368905 where: bonds (distance) C4'-P energy: -43.845 bonds (distance) P-C4' energy: -39.004 flat angles C4'-P-C4' energy: -42.640 flat angles P-C4'-P energy: -24.049 tors. eta vs tors. theta energy: -68.831 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 220 Temperature: 1.100000 Total energy: -576.111246 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.111246 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.111246 (E_RNA) where: Base-Base interactions energy: -397.120 where: short stacking energy: -168.335 Base-Backbone interact. energy: 1.280 local terms energy: -180.270908 where: bonds (distance) C4'-P energy: -32.003 bonds (distance) P-C4' energy: -35.421 flat angles C4'-P-C4' energy: -44.347 flat angles P-C4'-P energy: -29.483 tors. eta vs tors. theta energy: -39.016 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: 5 ===================================== Write number: 220 Temperature: 1.150000 Total energy: -483.232309 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -483.232309 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -483.232309 (E_RNA) where: Base-Base interactions energy: -317.617 where: short stacking energy: -133.989 Base-Backbone interact. energy: -1.077 local terms energy: -164.537879 where: bonds (distance) C4'-P energy: -36.387 bonds (distance) P-C4' energy: -34.616 flat angles C4'-P-C4' energy: -38.646 flat angles P-C4'-P energy: -20.493 tors. eta vs tors. theta energy: -34.395 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: 8 ===================================== Write number: 220 Temperature: 1.200000 Total energy: -464.328083 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -464.328083 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -464.328083 (E_RNA) where: Base-Base interactions energy: -302.894 where: short stacking energy: -142.484 Base-Backbone interact. energy: -0.950 local terms energy: -160.483914 where: bonds (distance) C4'-P energy: -32.235 bonds (distance) P-C4' energy: -38.981 flat angles C4'-P-C4' energy: -31.532 flat angles P-C4'-P energy: -22.669 tors. eta vs tors. theta energy: -35.067 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: 8, replica: 6 ===================================== Write number: 220 Temperature: 1.250000 Total energy: -308.458830 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -308.458830 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -308.458830 (E_RNA) where: Base-Base interactions energy: -180.123 where: short stacking energy: -86.838 Base-Backbone interact. energy: 4.159 local terms energy: -132.494469 where: bonds (distance) C4'-P energy: -32.251 bonds (distance) P-C4' energy: -29.252 flat angles C4'-P-C4' energy: -31.232 flat angles P-C4'-P energy: -26.001 tors. eta vs tors. theta energy: -13.758 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 220 Temperature: 1.300000 Total energy: -294.801441 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -294.801441 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -294.801441 (E_RNA) where: Base-Base interactions energy: -164.879 where: short stacking energy: -92.381 Base-Backbone interact. energy: 0.279 local terms energy: -130.200909 where: bonds (distance) C4'-P energy: -25.309 bonds (distance) P-C4' energy: -43.000 flat angles C4'-P-C4' energy: -29.011 flat angles P-C4'-P energy: -22.706 tors. eta vs tors. theta energy: -10.175 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: 10, replica: 10 ===================================== Write number: 220 Temperature: 1.350000 Total energy: -187.910479 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -187.910479 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -187.910479 (E_RNA) where: Base-Base interactions energy: -75.696 where: short stacking energy: -65.941 Base-Backbone interact. energy: -0.308 local terms energy: -111.906348 where: bonds (distance) C4'-P energy: -32.254 bonds (distance) P-C4' energy: -28.010 flat angles C4'-P-C4' energy: -21.267 flat angles P-C4'-P energy: -22.816 tors. eta vs tors. theta energy: -7.559 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: 221 Temperature: 0.900000 Total energy: -701.034489 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -701.034489 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -701.034489 (E_RNA) where: Base-Base interactions energy: -479.988 where: short stacking energy: -204.083 Base-Backbone interact. energy: -1.223 local terms energy: -219.823779 where: bonds (distance) C4'-P energy: -34.870 bonds (distance) P-C4' energy: -42.803 flat angles C4'-P-C4' energy: -46.504 flat angles P-C4'-P energy: -32.967 tors. eta vs tors. theta energy: -62.679 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 221 Temperature: 0.950000 Total energy: -703.563251 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -703.563251 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -703.563251 (E_RNA) where: Base-Base interactions energy: -477.833 where: short stacking energy: -201.695 Base-Backbone interact. energy: 0.263 local terms energy: -225.993363 where: bonds (distance) C4'-P energy: -37.554 bonds (distance) P-C4' energy: -43.335 flat angles C4'-P-C4' energy: -49.702 flat angles P-C4'-P energy: -32.341 tors. eta vs tors. theta energy: -63.061 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: 3 ===================================== Write number: 221 Temperature: 1.000000 Total energy: -666.111734 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -666.111734 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -666.111734 (E_RNA) where: Base-Base interactions energy: -451.735 where: short stacking energy: -192.640 Base-Backbone interact. energy: -1.330 local terms energy: -213.046466 where: bonds (distance) C4'-P energy: -40.069 bonds (distance) P-C4' energy: -42.916 flat angles C4'-P-C4' energy: -41.084 flat angles P-C4'-P energy: -34.110 tors. eta vs tors. theta energy: -54.867 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: 2 ===================================== Write number: 221 Temperature: 1.050000 Total energy: -632.774139 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -632.774139 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -632.774139 (E_RNA) where: Base-Base interactions energy: -419.740 where: short stacking energy: -187.933 Base-Backbone interact. energy: -0.502 local terms energy: -212.532136 where: bonds (distance) C4'-P energy: -35.221 bonds (distance) P-C4' energy: -41.712 flat angles C4'-P-C4' energy: -45.566 flat angles P-C4'-P energy: -21.529 tors. eta vs tors. theta energy: -68.505 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: 1 ===================================== Write number: 221 Temperature: 1.100000 Total energy: -597.141400 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.141400 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.141400 (E_RNA) where: Base-Base interactions energy: -397.410 where: short stacking energy: -192.057 Base-Backbone interact. energy: -0.934 local terms energy: -198.796690 where: bonds (distance) C4'-P energy: -29.035 bonds (distance) P-C4' energy: -37.527 flat angles C4'-P-C4' energy: -47.356 flat angles P-C4'-P energy: -32.625 tors. eta vs tors. theta energy: -52.253 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 221 Temperature: 1.150000 Total energy: -473.917034 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -473.917034 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -473.917034 (E_RNA) where: Base-Base interactions energy: -285.578 where: short stacking energy: -130.020 Base-Backbone interact. energy: 0.559 local terms energy: -188.897782 where: bonds (distance) C4'-P energy: -36.666 bonds (distance) P-C4' energy: -38.523 flat angles C4'-P-C4' energy: -40.421 flat angles P-C4'-P energy: -34.495 tors. eta vs tors. theta energy: -38.793 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 221 Temperature: 1.200000 Total energy: -462.239282 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -462.239282 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -462.239282 (E_RNA) where: Base-Base interactions energy: -280.159 where: short stacking energy: -133.736 Base-Backbone interact. energy: -0.964 local terms energy: -181.116471 where: bonds (distance) C4'-P energy: -36.873 bonds (distance) P-C4' energy: -34.360 flat angles C4'-P-C4' energy: -46.871 flat angles P-C4'-P energy: -31.355 tors. eta vs tors. theta energy: -31.657 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: 8, replica: 6 ===================================== Write number: 221 Temperature: 1.250000 Total energy: -321.987280 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -321.987280 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -321.987280 (E_RNA) where: Base-Base interactions energy: -179.602 where: short stacking energy: -107.372 Base-Backbone interact. energy: -0.358 local terms energy: -142.027303 where: bonds (distance) C4'-P energy: -23.179 bonds (distance) P-C4' energy: -42.056 flat angles C4'-P-C4' energy: -37.379 flat angles P-C4'-P energy: -24.474 tors. eta vs tors. theta energy: -14.939 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 221 Temperature: 1.300000 Total energy: -288.714439 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -288.714439 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -288.714439 (E_RNA) where: Base-Base interactions energy: -165.122 where: short stacking energy: -61.288 Base-Backbone interact. energy: 0.500 local terms energy: -124.092138 where: bonds (distance) C4'-P energy: -32.858 bonds (distance) P-C4' energy: -41.004 flat angles C4'-P-C4' energy: -29.332 flat angles P-C4'-P energy: -27.278 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: 10, replica: 10 ===================================== Write number: 221 Temperature: 1.350000 Total energy: -204.610535 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -204.610535 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -204.610535 (E_RNA) where: Base-Base interactions energy: -74.940 where: short stacking energy: -45.117 Base-Backbone interact. energy: 0.660 local terms energy: -130.330646 where: bonds (distance) C4'-P energy: -35.966 bonds (distance) P-C4' energy: -41.939 flat angles C4'-P-C4' energy: -27.621 flat angles P-C4'-P energy: -14.737 tors. eta vs tors. theta energy: -10.068 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 222 Temperature: 0.900000 Total energy: -701.702969 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -701.702969 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -701.702969 (E_RNA) where: Base-Base interactions energy: -481.227 where: short stacking energy: -210.913 Base-Backbone interact. energy: -1.690 local terms energy: -218.785328 where: bonds (distance) C4'-P energy: -39.512 bonds (distance) P-C4' energy: -42.978 flat angles C4'-P-C4' energy: -45.329 flat angles P-C4'-P energy: -29.834 tors. eta vs tors. theta energy: -61.133 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 222 Temperature: 0.950000 Total energy: -688.854274 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -688.854274 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -688.854274 (E_RNA) where: Base-Base interactions energy: -468.245 where: short stacking energy: -207.110 Base-Backbone interact. energy: -0.145 local terms energy: -220.464055 where: bonds (distance) C4'-P energy: -40.380 bonds (distance) P-C4' energy: -43.500 flat angles C4'-P-C4' energy: -44.160 flat angles P-C4'-P energy: -28.062 tors. eta vs tors. theta energy: -64.363 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: 222 Temperature: 1.000000 Total energy: -644.732401 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -644.732401 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -644.732401 (E_RNA) where: Base-Base interactions energy: -451.769 where: short stacking energy: -183.319 Base-Backbone interact. energy: -0.084 local terms energy: -192.879834 where: bonds (distance) C4'-P energy: -39.744 bonds (distance) P-C4' energy: -31.406 flat angles C4'-P-C4' energy: -39.475 flat angles P-C4'-P energy: -29.412 tors. eta vs tors. theta energy: -52.843 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 222 Temperature: 1.050000 Total energy: -605.278000 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.278000 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.278000 (E_RNA) where: Base-Base interactions energy: -404.970 where: short stacking energy: -191.109 Base-Backbone interact. energy: -0.135 local terms energy: -200.172925 where: bonds (distance) C4'-P energy: -34.083 bonds (distance) P-C4' energy: -36.523 flat angles C4'-P-C4' energy: -39.438 flat angles P-C4'-P energy: -27.775 tors. eta vs tors. theta energy: -62.354 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 222 Temperature: 1.100000 Total energy: -588.260807 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.260807 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.260807 (E_RNA) where: Base-Base interactions energy: -398.525 where: short stacking energy: -167.607 Base-Backbone interact. energy: -0.267 local terms energy: -189.469662 where: bonds (distance) C4'-P energy: -28.587 bonds (distance) P-C4' energy: -37.375 flat angles C4'-P-C4' energy: -41.232 flat angles P-C4'-P energy: -36.970 tors. eta vs tors. theta energy: -45.305 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 222 Temperature: 1.150000 Total energy: -522.875280 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.875280 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.875280 (E_RNA) where: Base-Base interactions energy: -326.517 where: short stacking energy: -140.313 Base-Backbone interact. energy: 0.068 local terms energy: -196.426634 where: bonds (distance) C4'-P energy: -47.252 bonds (distance) P-C4' energy: -48.409 flat angles C4'-P-C4' energy: -38.594 flat angles P-C4'-P energy: -19.669 tors. eta vs tors. theta energy: -42.504 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: 5 ===================================== Write number: 222 Temperature: 1.200000 Total energy: -470.000068 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -470.000068 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -470.000068 (E_RNA) where: Base-Base interactions energy: -305.263 where: short stacking energy: -137.612 Base-Backbone interact. energy: -1.560 local terms energy: -163.177872 where: bonds (distance) C4'-P energy: -35.734 bonds (distance) P-C4' energy: -35.008 flat angles C4'-P-C4' energy: -35.087 flat angles P-C4'-P energy: -26.135 tors. eta vs tors. theta energy: -31.214 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 222 Temperature: 1.250000 Total energy: -336.938449 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -336.938449 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -336.938449 (E_RNA) where: Base-Base interactions energy: -198.459 where: short stacking energy: -100.819 Base-Backbone interact. energy: -0.608 local terms energy: -137.870799 where: bonds (distance) C4'-P energy: -31.796 bonds (distance) P-C4' energy: -38.670 flat angles C4'-P-C4' energy: -32.629 flat angles P-C4'-P energy: -19.607 tors. eta vs tors. theta energy: -15.169 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 222 Temperature: 1.300000 Total energy: -314.319347 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -314.319347 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -314.319347 (E_RNA) where: Base-Base interactions energy: -175.647 where: short stacking energy: -79.614 Base-Backbone interact. energy: -0.910 local terms energy: -137.762526 where: bonds (distance) C4'-P energy: -28.642 bonds (distance) P-C4' energy: -43.506 flat angles C4'-P-C4' energy: -33.115 flat angles P-C4'-P energy: -24.034 tors. eta vs tors. theta energy: -8.465 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 222 Temperature: 1.350000 Total energy: -191.403858 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -191.403858 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -191.403858 (E_RNA) where: Base-Base interactions energy: -82.089 where: short stacking energy: -48.255 Base-Backbone interact. energy: -1.286 local terms energy: -108.029330 where: bonds (distance) C4'-P energy: -25.513 bonds (distance) P-C4' energy: -35.500 flat angles C4'-P-C4' energy: -37.700 flat angles P-C4'-P energy: -18.074 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: 1, replica: 4 ===================================== Write number: 223 Temperature: 0.900000 Total energy: -701.343824 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -701.343824 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -701.343824 (E_RNA) where: Base-Base interactions energy: -486.910 where: short stacking energy: -202.059 Base-Backbone interact. energy: -1.223 local terms energy: -213.211382 where: bonds (distance) C4'-P energy: -37.636 bonds (distance) P-C4' energy: -33.305 flat angles C4'-P-C4' energy: -46.883 flat angles P-C4'-P energy: -33.664 tors. eta vs tors. theta energy: -61.723 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: 7 ===================================== Write number: 223 Temperature: 0.950000 Total energy: -669.016247 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -669.016247 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -669.016247 (E_RNA) where: Base-Base interactions energy: -452.436 where: short stacking energy: -193.855 Base-Backbone interact. energy: -0.140 local terms energy: -216.440255 where: bonds (distance) C4'-P energy: -41.080 bonds (distance) P-C4' energy: -44.028 flat angles C4'-P-C4' energy: -43.891 flat angles P-C4'-P energy: -27.170 tors. eta vs tors. theta energy: -60.271 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: 223 Temperature: 1.000000 Total energy: -654.976907 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -654.976907 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -654.976907 (E_RNA) where: Base-Base interactions energy: -450.940 where: short stacking energy: -183.058 Base-Backbone interact. energy: -0.432 local terms energy: -203.605104 where: bonds (distance) C4'-P energy: -39.349 bonds (distance) P-C4' energy: -40.172 flat angles C4'-P-C4' energy: -45.764 flat angles P-C4'-P energy: -29.355 tors. eta vs tors. theta energy: -48.965 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: 1 ===================================== Write number: 223 Temperature: 1.050000 Total energy: -606.471622 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.471622 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.471622 (E_RNA) where: Base-Base interactions energy: -423.435 where: short stacking energy: -168.841 Base-Backbone interact. energy: -0.599 local terms energy: -182.437936 where: bonds (distance) C4'-P energy: -36.833 bonds (distance) P-C4' energy: -43.071 flat angles C4'-P-C4' energy: -44.354 flat angles P-C4'-P energy: -17.528 tors. eta vs tors. theta energy: -40.652 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 223 Temperature: 1.100000 Total energy: -607.393378 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.393378 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.393378 (E_RNA) where: Base-Base interactions energy: -407.111 where: short stacking energy: -189.605 Base-Backbone interact. energy: -0.165 local terms energy: -200.118120 where: bonds (distance) C4'-P energy: -35.347 bonds (distance) P-C4' energy: -29.002 flat angles C4'-P-C4' energy: -41.290 flat angles P-C4'-P energy: -28.524 tors. eta vs tors. theta energy: -65.955 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 223 Temperature: 1.150000 Total energy: -534.889057 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.889057 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.889057 (E_RNA) where: Base-Base interactions energy: -351.963 where: short stacking energy: -161.606 Base-Backbone interact. energy: 0.184 local terms energy: -183.110845 where: bonds (distance) C4'-P energy: -35.894 bonds (distance) P-C4' energy: -37.997 flat angles C4'-P-C4' energy: -46.799 flat angles P-C4'-P energy: -23.345 tors. eta vs tors. theta energy: -39.075 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: 7, replica: 5 ===================================== Write number: 223 Temperature: 1.200000 Total energy: -474.974757 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -474.974757 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -474.974757 (E_RNA) where: Base-Base interactions energy: -307.651 where: short stacking energy: -128.094 Base-Backbone interact. energy: -2.241 local terms energy: -165.082946 where: bonds (distance) C4'-P energy: -40.204 bonds (distance) P-C4' energy: -35.761 flat angles C4'-P-C4' energy: -35.918 flat angles P-C4'-P energy: -22.792 tors. eta vs tors. theta energy: -30.408 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 223 Temperature: 1.250000 Total energy: -336.335785 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -336.335785 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -336.335785 (E_RNA) where: Base-Base interactions energy: -209.260 where: short stacking energy: -90.169 Base-Backbone interact. energy: 0.369 local terms energy: -127.444609 where: bonds (distance) C4'-P energy: -31.106 bonds (distance) P-C4' energy: -37.409 flat angles C4'-P-C4' energy: -31.956 flat angles P-C4'-P energy: -13.317 tors. eta vs tors. theta energy: -13.656 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 223 Temperature: 1.300000 Total energy: -313.573519 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -313.573519 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -313.573519 (E_RNA) where: Base-Base interactions energy: -173.317 where: short stacking energy: -97.585 Base-Backbone interact. energy: 0.521 local terms energy: -140.777253 where: bonds (distance) C4'-P energy: -31.267 bonds (distance) P-C4' energy: -44.818 flat angles C4'-P-C4' energy: -34.324 flat angles P-C4'-P energy: -13.076 tors. eta vs tors. theta energy: -17.291 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: 10 ===================================== Write number: 223 Temperature: 1.350000 Total energy: -218.981642 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -218.981642 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -218.981642 (E_RNA) where: Base-Base interactions energy: -102.116 where: short stacking energy: -78.756 Base-Backbone interact. energy: -1.953 local terms energy: -114.913134 where: bonds (distance) C4'-P energy: -25.513 bonds (distance) P-C4' energy: -34.751 flat angles C4'-P-C4' energy: -29.917 flat angles P-C4'-P energy: -12.462 tors. eta vs tors. theta energy: -12.269 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 224 Temperature: 0.900000 Total energy: -716.522388 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -716.522388 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -716.522388 (E_RNA) where: Base-Base interactions energy: -490.827 where: short stacking energy: -198.541 Base-Backbone interact. energy: -1.125 local terms energy: -224.571057 where: bonds (distance) C4'-P energy: -40.993 bonds (distance) P-C4' energy: -44.678 flat angles C4'-P-C4' energy: -46.841 flat angles P-C4'-P energy: -33.689 tors. eta vs tors. theta energy: -58.371 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 224 Temperature: 0.950000 Total energy: -686.539182 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -686.539182 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -686.539182 (E_RNA) where: Base-Base interactions energy: -460.392 where: short stacking energy: -205.198 Base-Backbone interact. energy: -0.492 local terms energy: -225.655717 where: bonds (distance) C4'-P energy: -36.080 bonds (distance) P-C4' energy: -47.700 flat angles C4'-P-C4' energy: -46.616 flat angles P-C4'-P energy: -30.503 tors. eta vs tors. theta energy: -64.756 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: 224 Temperature: 1.000000 Total energy: -661.433279 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -661.433279 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -661.433279 (E_RNA) where: Base-Base interactions energy: -460.391 where: short stacking energy: -174.734 Base-Backbone interact. energy: -2.393 local terms energy: -198.648903 where: bonds (distance) C4'-P energy: -34.166 bonds (distance) P-C4' energy: -42.255 flat angles C4'-P-C4' energy: -39.435 flat angles P-C4'-P energy: -30.502 tors. eta vs tors. theta energy: -52.291 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: 4, replica: 1 ===================================== Write number: 224 Temperature: 1.050000 Total energy: -607.388109 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.388109 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.388109 (E_RNA) where: Base-Base interactions energy: -416.834 where: short stacking energy: -175.373 Base-Backbone interact. energy: -0.840 local terms energy: -189.714883 where: bonds (distance) C4'-P energy: -29.499 bonds (distance) P-C4' energy: -44.029 flat angles C4'-P-C4' energy: -42.846 flat angles P-C4'-P energy: -26.551 tors. eta vs tors. theta energy: -46.790 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 224 Temperature: 1.100000 Total energy: -614.054544 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -614.054544 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -614.054544 (E_RNA) where: Base-Base interactions energy: -402.950 where: short stacking energy: -186.561 Base-Backbone interact. energy: 0.191 local terms energy: -211.295841 where: bonds (distance) C4'-P energy: -36.952 bonds (distance) P-C4' energy: -39.054 flat angles C4'-P-C4' energy: -40.982 flat angles P-C4'-P energy: -32.953 tors. eta vs tors. theta energy: -61.355 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: 8 ===================================== Write number: 224 Temperature: 1.150000 Total energy: -538.761157 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.761157 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.761157 (E_RNA) where: Base-Base interactions energy: -349.678 where: short stacking energy: -146.005 Base-Backbone interact. energy: -0.349 local terms energy: -188.734305 where: bonds (distance) C4'-P energy: -40.016 bonds (distance) P-C4' energy: -37.215 flat angles C4'-P-C4' energy: -42.456 flat angles P-C4'-P energy: -21.856 tors. eta vs tors. theta energy: -47.191 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 224 Temperature: 1.200000 Total energy: -478.314916 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -478.314916 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -478.314916 (E_RNA) where: Base-Base interactions energy: -319.192 where: short stacking energy: -140.875 Base-Backbone interact. energy: -0.548 local terms energy: -158.574588 where: bonds (distance) C4'-P energy: -22.865 bonds (distance) P-C4' energy: -36.448 flat angles C4'-P-C4' energy: -40.856 flat angles P-C4'-P energy: -26.497 tors. eta vs tors. theta energy: -31.909 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: 9 ===================================== Write number: 224 Temperature: 1.250000 Total energy: -367.676409 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -367.676409 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -367.676409 (E_RNA) where: Base-Base interactions energy: -213.771 where: short stacking energy: -110.471 Base-Backbone interact. energy: -1.358 local terms energy: -152.547606 where: bonds (distance) C4'-P energy: -37.424 bonds (distance) P-C4' energy: -40.114 flat angles C4'-P-C4' energy: -34.077 flat angles P-C4'-P energy: -27.361 tors. eta vs tors. theta energy: -13.572 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 224 Temperature: 1.300000 Total energy: -308.301136 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -308.301136 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -308.301136 (E_RNA) where: Base-Base interactions energy: -172.523 where: short stacking energy: -95.217 Base-Backbone interact. energy: -1.323 local terms energy: -134.454895 where: bonds (distance) C4'-P energy: -26.705 bonds (distance) P-C4' energy: -38.255 flat angles C4'-P-C4' energy: -33.271 flat angles P-C4'-P energy: -19.047 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: 10, replica: 10 ===================================== Write number: 224 Temperature: 1.350000 Total energy: -199.495348 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -199.495348 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -199.495348 (E_RNA) where: Base-Base interactions energy: -99.360 where: short stacking energy: -50.541 Base-Backbone interact. energy: -1.896 local terms energy: -98.239788 where: bonds (distance) C4'-P energy: -37.634 bonds (distance) P-C4' energy: -31.514 flat angles C4'-P-C4' energy: -20.763 flat angles P-C4'-P energy: -11.091 tors. eta vs tors. theta energy: 2.761 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: 4 ===================================== Write number: 225 Temperature: 0.900000 Total energy: -715.770068 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -715.770068 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -715.770068 (E_RNA) where: Base-Base interactions energy: -501.546 where: short stacking energy: -212.899 Base-Backbone interact. energy: -1.122 local terms energy: -213.102387 where: bonds (distance) C4'-P energy: -42.929 bonds (distance) P-C4' energy: -45.304 flat angles C4'-P-C4' energy: -42.197 flat angles P-C4'-P energy: -27.611 tors. eta vs tors. theta energy: -55.062 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 225 Temperature: 0.950000 Total energy: -666.276740 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -666.276740 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -666.276740 (E_RNA) where: Base-Base interactions energy: -459.746 where: short stacking energy: -188.659 Base-Backbone interact. energy: -1.286 local terms energy: -205.244320 where: bonds (distance) C4'-P energy: -36.386 bonds (distance) P-C4' energy: -42.936 flat angles C4'-P-C4' energy: -42.494 flat angles P-C4'-P energy: -28.367 tors. eta vs tors. theta energy: -55.061 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: 7 ===================================== Write number: 225 Temperature: 1.000000 Total energy: -653.708265 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -653.708265 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -653.708265 (E_RNA) where: Base-Base interactions energy: -442.790 where: short stacking energy: -210.455 Base-Backbone interact. energy: -0.565 local terms energy: -210.353314 where: bonds (distance) C4'-P energy: -38.213 bonds (distance) P-C4' energy: -42.874 flat angles C4'-P-C4' energy: -40.772 flat angles P-C4'-P energy: -28.344 tors. eta vs tors. theta energy: -60.149 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 225 Temperature: 1.050000 Total energy: -614.023244 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -614.023244 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -614.023244 (E_RNA) where: Base-Base interactions energy: -403.058 where: short stacking energy: -188.319 Base-Backbone interact. energy: -0.106 local terms energy: -210.859095 where: bonds (distance) C4'-P energy: -41.391 bonds (distance) P-C4' energy: -41.247 flat angles C4'-P-C4' energy: -42.511 flat angles P-C4'-P energy: -23.239 tors. eta vs tors. theta energy: -62.471 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: 1 ===================================== Write number: 225 Temperature: 1.100000 Total energy: -557.593190 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.593190 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.593190 (E_RNA) where: Base-Base interactions energy: -375.826 where: short stacking energy: -152.318 Base-Backbone interact. energy: -1.107 local terms energy: -180.659979 where: bonds (distance) C4'-P energy: -31.786 bonds (distance) P-C4' energy: -41.603 flat angles C4'-P-C4' energy: -38.490 flat angles P-C4'-P energy: -28.500 tors. eta vs tors. theta energy: -40.280 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 225 Temperature: 1.150000 Total energy: -524.526816 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.526816 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.526816 (E_RNA) where: Base-Base interactions energy: -343.773 where: short stacking energy: -145.955 Base-Backbone interact. energy: -0.310 local terms energy: -180.444356 where: bonds (distance) C4'-P energy: -35.548 bonds (distance) P-C4' energy: -36.561 flat angles C4'-P-C4' energy: -34.913 flat angles P-C4'-P energy: -26.899 tors. eta vs tors. theta energy: -46.524 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 225 Temperature: 1.200000 Total energy: -465.894069 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -465.894069 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -465.894069 (E_RNA) where: Base-Base interactions energy: -306.464 where: short stacking energy: -133.900 Base-Backbone interact. energy: -0.892 local terms energy: -158.538642 where: bonds (distance) C4'-P energy: -32.250 bonds (distance) P-C4' energy: -33.803 flat angles C4'-P-C4' energy: -44.481 flat angles P-C4'-P energy: -17.985 tors. eta vs tors. theta energy: -30.020 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: 8, replica: 9 ===================================== Write number: 225 Temperature: 1.250000 Total energy: -313.199172 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -313.199172 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -313.199172 (E_RNA) where: Base-Base interactions energy: -184.622 where: short stacking energy: -89.249 Base-Backbone interact. energy: -1.241 local terms energy: -127.336242 where: bonds (distance) C4'-P energy: -33.831 bonds (distance) P-C4' energy: -34.571 flat angles C4'-P-C4' energy: -34.633 flat angles P-C4'-P energy: -11.719 tors. eta vs tors. theta energy: -12.583 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 225 Temperature: 1.300000 Total energy: -286.273899 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -286.273899 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -286.273899 (E_RNA) where: Base-Base interactions energy: -170.699 where: short stacking energy: -83.523 Base-Backbone interact. energy: -0.899 local terms energy: -114.676470 where: bonds (distance) C4'-P energy: -37.793 bonds (distance) P-C4' energy: -37.753 flat angles C4'-P-C4' energy: -16.644 flat angles P-C4'-P energy: -8.557 tors. eta vs tors. theta energy: -13.930 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 225 Temperature: 1.350000 Total energy: -180.329186 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -180.329186 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -180.329186 (E_RNA) where: Base-Base interactions energy: -50.894 where: short stacking energy: -49.485 Base-Backbone interact. energy: -0.301 local terms energy: -129.134206 where: bonds (distance) C4'-P energy: -34.841 bonds (distance) P-C4' energy: -39.126 flat angles C4'-P-C4' energy: -35.503 flat angles P-C4'-P energy: -25.652 tors. eta vs tors. theta energy: 5.988 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: 4 ===================================== Write number: 226 Temperature: 0.900000 Total energy: -693.784024 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -693.784024 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -693.784024 (E_RNA) where: Base-Base interactions energy: -478.798 where: short stacking energy: -193.279 Base-Backbone interact. energy: -0.344 local terms energy: -214.642631 where: bonds (distance) C4'-P energy: -41.275 bonds (distance) P-C4' energy: -39.589 flat angles C4'-P-C4' energy: -47.390 flat angles P-C4'-P energy: -29.729 tors. eta vs tors. theta energy: -56.660 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: 226 Temperature: 0.950000 Total energy: -657.483941 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -657.483941 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -657.483941 (E_RNA) where: Base-Base interactions energy: -446.404 where: short stacking energy: -179.032 Base-Backbone interact. energy: -0.914 local terms energy: -210.165800 where: bonds (distance) C4'-P energy: -30.600 bonds (distance) P-C4' energy: -47.769 flat angles C4'-P-C4' energy: -48.050 flat angles P-C4'-P energy: -27.051 tors. eta vs tors. theta energy: -56.695 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: 3, replica: 7 ===================================== Write number: 226 Temperature: 1.000000 Total energy: -659.576306 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -659.576306 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -659.576306 (E_RNA) where: Base-Base interactions energy: -454.671 where: short stacking energy: -200.067 Base-Backbone interact. energy: -0.850 local terms energy: -204.055414 where: bonds (distance) C4'-P energy: -37.276 bonds (distance) P-C4' energy: -47.141 flat angles C4'-P-C4' energy: -38.438 flat angles P-C4'-P energy: -29.687 tors. eta vs tors. theta energy: -51.513 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 226 Temperature: 1.050000 Total energy: -625.617667 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -625.617667 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -625.617667 (E_RNA) where: Base-Base interactions energy: -420.004 where: short stacking energy: -184.619 Base-Backbone interact. energy: -0.195 local terms energy: -205.418358 where: bonds (distance) C4'-P energy: -34.993 bonds (distance) P-C4' energy: -32.967 flat angles C4'-P-C4' energy: -47.476 flat angles P-C4'-P energy: -30.349 tors. eta vs tors. theta energy: -59.634 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: 5, replica: 1 ===================================== Write number: 226 Temperature: 1.100000 Total energy: -591.704856 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.704856 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.704856 (E_RNA) where: Base-Base interactions energy: -409.282 where: short stacking energy: -161.452 Base-Backbone interact. energy: -0.315 local terms energy: -182.107212 where: bonds (distance) C4'-P energy: -35.319 bonds (distance) P-C4' energy: -39.738 flat angles C4'-P-C4' energy: -38.826 flat angles P-C4'-P energy: -28.905 tors. eta vs tors. theta energy: -39.319 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 226 Temperature: 1.150000 Total energy: -503.987979 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -503.987979 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.987979 (E_RNA) where: Base-Base interactions energy: -338.093 where: short stacking energy: -140.830 Base-Backbone interact. energy: -1.678 local terms energy: -164.216391 where: bonds (distance) C4'-P energy: -31.122 bonds (distance) P-C4' energy: -33.528 flat angles C4'-P-C4' energy: -34.460 flat angles P-C4'-P energy: -28.528 tors. eta vs tors. theta energy: -36.579 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 226 Temperature: 1.200000 Total energy: -459.552581 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -459.552581 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -459.552581 (E_RNA) where: Base-Base interactions energy: -304.392 where: short stacking energy: -132.548 Base-Backbone interact. energy: -1.518 local terms energy: -153.642660 where: bonds (distance) C4'-P energy: -27.746 bonds (distance) P-C4' energy: -37.135 flat angles C4'-P-C4' energy: -36.696 flat angles P-C4'-P energy: -26.516 tors. eta vs tors. theta energy: -25.550 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 226 Temperature: 1.250000 Total energy: -340.439608 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -340.439608 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -340.439608 (E_RNA) where: Base-Base interactions energy: -195.355 where: short stacking energy: -87.498 Base-Backbone interact. energy: -0.402 local terms energy: -144.682706 where: bonds (distance) C4'-P energy: -35.018 bonds (distance) P-C4' energy: -38.085 flat angles C4'-P-C4' energy: -38.379 flat angles P-C4'-P energy: -21.953 tors. eta vs tors. theta energy: -11.249 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 226 Temperature: 1.300000 Total energy: -269.399839 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -269.399839 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -269.399839 (E_RNA) where: Base-Base interactions energy: -142.573 where: short stacking energy: -86.984 Base-Backbone interact. energy: -0.084 local terms energy: -126.742685 where: bonds (distance) C4'-P energy: -39.850 bonds (distance) P-C4' energy: -31.958 flat angles C4'-P-C4' energy: -27.306 flat angles P-C4'-P energy: -20.335 tors. eta vs tors. theta energy: -7.294 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 226 Temperature: 1.350000 Total energy: -183.131710 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -183.131710 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -183.131710 (E_RNA) where: Base-Base interactions energy: -76.095 where: short stacking energy: -63.523 Base-Backbone interact. energy: -0.670 local terms energy: -106.366117 where: bonds (distance) C4'-P energy: -39.655 bonds (distance) P-C4' energy: -27.330 flat angles C4'-P-C4' energy: -20.480 flat angles P-C4'-P energy: -16.970 tors. eta vs tors. theta energy: -1.931 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 227 Temperature: 0.900000 Total energy: -703.381772 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -703.381772 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -703.381772 (E_RNA) where: Base-Base interactions energy: -491.096 where: short stacking energy: -203.040 Base-Backbone interact. energy: -0.131 local terms energy: -212.155052 where: bonds (distance) C4'-P energy: -39.609 bonds (distance) P-C4' energy: -36.217 flat angles C4'-P-C4' energy: -42.948 flat angles P-C4'-P energy: -33.439 tors. eta vs tors. theta energy: -59.942 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: 7 ===================================== Write number: 227 Temperature: 0.950000 Total energy: -673.641674 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -673.641674 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -673.641674 (E_RNA) where: Base-Base interactions energy: -463.939 where: short stacking energy: -201.695 Base-Backbone interact. energy: -0.567 local terms energy: -209.135338 where: bonds (distance) C4'-P energy: -40.350 bonds (distance) P-C4' energy: -39.358 flat angles C4'-P-C4' energy: -39.703 flat angles P-C4'-P energy: -31.465 tors. eta vs tors. theta energy: -58.259 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 227 Temperature: 1.000000 Total energy: -670.094791 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -670.094791 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -670.094791 (E_RNA) where: Base-Base interactions energy: -474.275 where: short stacking energy: -187.623 Base-Backbone interact. energy: -0.883 local terms energy: -194.937450 where: bonds (distance) C4'-P energy: -33.016 bonds (distance) P-C4' energy: -37.840 flat angles C4'-P-C4' energy: -47.727 flat angles P-C4'-P energy: -24.824 tors. eta vs tors. theta energy: -51.530 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: 2 ===================================== Write number: 227 Temperature: 1.050000 Total energy: -602.602917 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.602917 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.602917 (E_RNA) where: Base-Base interactions energy: -396.882 where: short stacking energy: -161.964 Base-Backbone interact. energy: -0.817 local terms energy: -204.904189 where: bonds (distance) C4'-P energy: -35.843 bonds (distance) P-C4' energy: -36.753 flat angles C4'-P-C4' energy: -48.247 flat angles P-C4'-P energy: -29.286 tors. eta vs tors. theta energy: -54.775 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 227 Temperature: 1.100000 Total energy: -575.585246 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.585246 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.585246 (E_RNA) where: Base-Base interactions energy: -394.601 where: short stacking energy: -160.921 Base-Backbone interact. energy: -0.059 local terms energy: -180.925162 where: bonds (distance) C4'-P energy: -34.840 bonds (distance) P-C4' energy: -35.468 flat angles C4'-P-C4' energy: -38.171 flat angles P-C4'-P energy: -29.937 tors. eta vs tors. theta energy: -42.509 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 227 Temperature: 1.150000 Total energy: -532.464184 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.464184 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.464184 (E_RNA) where: Base-Base interactions energy: -350.819 where: short stacking energy: -155.200 Base-Backbone interact. energy: 0.342 local terms energy: -181.987018 where: bonds (distance) C4'-P energy: -33.173 bonds (distance) P-C4' energy: -39.255 flat angles C4'-P-C4' energy: -40.072 flat angles P-C4'-P energy: -27.014 tors. eta vs tors. theta energy: -42.473 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: 227 Temperature: 1.200000 Total energy: -434.411005 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -434.411005 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -434.411005 (E_RNA) where: Base-Base interactions energy: -277.656 where: short stacking energy: -121.123 Base-Backbone interact. energy: -0.030 local terms energy: -156.725380 where: bonds (distance) C4'-P energy: -32.573 bonds (distance) P-C4' energy: -42.922 flat angles C4'-P-C4' energy: -33.966 flat angles P-C4'-P energy: -21.577 tors. eta vs tors. theta energy: -25.688 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 227 Temperature: 1.250000 Total energy: -333.398829 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -333.398829 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -333.398829 (E_RNA) where: Base-Base interactions energy: -195.018 where: short stacking energy: -96.391 Base-Backbone interact. energy: -0.655 local terms energy: -137.726051 where: bonds (distance) C4'-P energy: -28.242 bonds (distance) P-C4' energy: -41.510 flat angles C4'-P-C4' energy: -33.134 flat angles P-C4'-P energy: -17.493 tors. eta vs tors. theta energy: -17.347 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 227 Temperature: 1.300000 Total energy: -305.355902 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -305.355902 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -305.355902 (E_RNA) where: Base-Base interactions energy: -177.306 where: short stacking energy: -87.334 Base-Backbone interact. energy: 0.422 local terms energy: -128.471960 where: bonds (distance) C4'-P energy: -34.526 bonds (distance) P-C4' energy: -28.342 flat angles C4'-P-C4' energy: -39.611 flat angles P-C4'-P energy: -20.691 tors. eta vs tors. theta energy: -5.301 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 227 Temperature: 1.350000 Total energy: -182.275442 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -182.275442 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -182.275442 (E_RNA) where: Base-Base interactions energy: -73.590 where: short stacking energy: -62.127 Base-Backbone interact. energy: 0.806 local terms energy: -109.492179 where: bonds (distance) C4'-P energy: -33.999 bonds (distance) P-C4' energy: -37.782 flat angles C4'-P-C4' energy: -20.221 flat angles P-C4'-P energy: -23.836 tors. eta vs tors. theta energy: 6.346 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: 228 Temperature: 0.900000 Total energy: -704.706879 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -704.706879 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -704.706879 (E_RNA) where: Base-Base interactions energy: -490.542 where: short stacking energy: -188.242 Base-Backbone interact. energy: -0.261 local terms energy: -213.903625 where: bonds (distance) C4'-P energy: -42.473 bonds (distance) P-C4' energy: -34.985 flat angles C4'-P-C4' energy: -42.744 flat angles P-C4'-P energy: -34.579 tors. eta vs tors. theta energy: -59.123 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 228 Temperature: 0.950000 Total energy: -677.004360 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -677.004360 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -677.004360 (E_RNA) where: Base-Base interactions energy: -455.559 where: short stacking energy: -206.289 Base-Backbone interact. energy: 0.098 local terms energy: -221.543582 where: bonds (distance) C4'-P energy: -41.524 bonds (distance) P-C4' energy: -37.545 flat angles C4'-P-C4' energy: -47.684 flat angles P-C4'-P energy: -33.073 tors. eta vs tors. theta energy: -61.718 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 228 Temperature: 1.000000 Total energy: -681.794115 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -681.794115 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -681.794115 (E_RNA) where: Base-Base interactions energy: -464.685 where: short stacking energy: -182.757 Base-Backbone interact. energy: -1.832 local terms energy: -215.276927 where: bonds (distance) C4'-P energy: -36.815 bonds (distance) P-C4' energy: -41.065 flat angles C4'-P-C4' energy: -46.281 flat angles P-C4'-P energy: -30.220 tors. eta vs tors. theta energy: -60.896 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: 4, replica: 2 ===================================== Write number: 228 Temperature: 1.050000 Total energy: -623.470997 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -623.470997 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -623.470997 (E_RNA) where: Base-Base interactions energy: -416.214 where: short stacking energy: -203.459 Base-Backbone interact. energy: -0.386 local terms energy: -206.871119 where: bonds (distance) C4'-P energy: -34.929 bonds (distance) P-C4' energy: -40.455 flat angles C4'-P-C4' energy: -42.713 flat angles P-C4'-P energy: -21.905 tors. eta vs tors. theta energy: -66.869 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 228 Temperature: 1.100000 Total energy: -586.592761 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.592761 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.592761 (E_RNA) where: Base-Base interactions energy: -396.361 where: short stacking energy: -169.707 Base-Backbone interact. energy: 2.247 local terms energy: -192.478794 where: bonds (distance) C4'-P energy: -36.494 bonds (distance) P-C4' energy: -46.112 flat angles C4'-P-C4' energy: -40.276 flat angles P-C4'-P energy: -22.800 tors. eta vs tors. theta energy: -46.797 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: 8 ===================================== Write number: 228 Temperature: 1.150000 Total energy: -533.018686 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.018686 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.018686 (E_RNA) where: Base-Base interactions energy: -349.565 where: short stacking energy: -139.692 Base-Backbone interact. energy: -0.367 local terms energy: -183.086375 where: bonds (distance) C4'-P energy: -37.361 bonds (distance) P-C4' energy: -35.777 flat angles C4'-P-C4' energy: -48.831 flat angles P-C4'-P energy: -22.103 tors. eta vs tors. theta energy: -39.015 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: 5 ===================================== Write number: 228 Temperature: 1.200000 Total energy: -418.193982 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -418.193982 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -418.193982 (E_RNA) where: Base-Base interactions energy: -245.944 where: short stacking energy: -120.797 Base-Backbone interact. energy: -1.087 local terms energy: -171.163701 where: bonds (distance) C4'-P energy: -31.227 bonds (distance) P-C4' energy: -48.051 flat angles C4'-P-C4' energy: -36.995 flat angles P-C4'-P energy: -25.629 tors. eta vs tors. theta energy: -29.263 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: 9 ===================================== Write number: 228 Temperature: 1.250000 Total energy: -359.795748 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -359.795748 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -359.795748 (E_RNA) where: Base-Base interactions energy: -219.422 where: short stacking energy: -102.445 Base-Backbone interact. energy: -0.834 local terms energy: -139.539560 where: bonds (distance) C4'-P energy: -22.932 bonds (distance) P-C4' energy: -33.353 flat angles C4'-P-C4' energy: -33.052 flat angles P-C4'-P energy: -24.315 tors. eta vs tors. theta energy: -25.886 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 228 Temperature: 1.300000 Total energy: -312.655823 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -312.655823 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -312.655823 (E_RNA) where: Base-Base interactions energy: -186.466 where: short stacking energy: -105.025 Base-Backbone interact. energy: -0.594 local terms energy: -125.595487 where: bonds (distance) C4'-P energy: -32.649 bonds (distance) P-C4' energy: -27.207 flat angles C4'-P-C4' energy: -35.731 flat angles P-C4'-P energy: -21.203 tors. eta vs tors. theta energy: -8.806 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 228 Temperature: 1.350000 Total energy: -198.123629 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -198.123629 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -198.123629 (E_RNA) where: Base-Base interactions energy: -70.763 where: short stacking energy: -48.477 Base-Backbone interact. energy: -1.349 local terms energy: -126.012066 where: bonds (distance) C4'-P energy: -35.894 bonds (distance) P-C4' energy: -39.544 flat angles C4'-P-C4' energy: -29.886 flat angles P-C4'-P energy: -23.380 tors. eta vs tors. theta energy: 2.692 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 229 Temperature: 0.900000 Total energy: -708.963106 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -708.963106 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -708.963106 (E_RNA) where: Base-Base interactions energy: -489.725 where: short stacking energy: -177.657 Base-Backbone interact. energy: -0.518 local terms energy: -218.719791 where: bonds (distance) C4'-P energy: -39.131 bonds (distance) P-C4' energy: -46.455 flat angles C4'-P-C4' energy: -45.168 flat angles P-C4'-P energy: -33.480 tors. eta vs tors. theta energy: -54.487 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 229 Temperature: 0.950000 Total energy: -671.531118 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -671.531118 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -671.531118 (E_RNA) where: Base-Base interactions energy: -466.784 where: short stacking energy: -202.637 Base-Backbone interact. energy: -0.438 local terms energy: -204.309030 where: bonds (distance) C4'-P energy: -32.874 bonds (distance) P-C4' energy: -40.385 flat angles C4'-P-C4' energy: -42.206 flat angles P-C4'-P energy: -27.032 tors. eta vs tors. theta energy: -61.813 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: 3 ===================================== Write number: 229 Temperature: 1.000000 Total energy: -676.644324 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -676.644324 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -676.644324 (E_RNA) where: Base-Base interactions energy: -464.698 where: short stacking energy: -188.305 Base-Backbone interact. energy: -1.676 local terms energy: -210.270103 where: bonds (distance) C4'-P energy: -44.901 bonds (distance) P-C4' energy: -33.552 flat angles C4'-P-C4' energy: -45.213 flat angles P-C4'-P energy: -29.484 tors. eta vs tors. theta energy: -57.120 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 229 Temperature: 1.050000 Total energy: -613.526086 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -613.526086 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -613.526086 (E_RNA) where: Base-Base interactions energy: -397.764 where: short stacking energy: -187.646 Base-Backbone interact. energy: -1.168 local terms energy: -214.593416 where: bonds (distance) C4'-P energy: -44.658 bonds (distance) P-C4' energy: -36.835 flat angles C4'-P-C4' energy: -36.518 flat angles P-C4'-P energy: -31.832 tors. eta vs tors. theta energy: -64.750 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: 1 ===================================== Write number: 229 Temperature: 1.100000 Total energy: -590.052682 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.052682 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.052682 (E_RNA) where: Base-Base interactions energy: -396.661 where: short stacking energy: -176.939 Base-Backbone interact. energy: -1.872 local terms energy: -191.519758 where: bonds (distance) C4'-P energy: -43.314 bonds (distance) P-C4' energy: -38.549 flat angles C4'-P-C4' energy: -34.788 flat angles P-C4'-P energy: -31.767 tors. eta vs tors. theta energy: -43.102 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: 229 Temperature: 1.150000 Total energy: -547.780363 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.780363 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.780363 (E_RNA) where: Base-Base interactions energy: -364.038 where: short stacking energy: -170.944 Base-Backbone interact. energy: -0.758 local terms energy: -182.983715 where: bonds (distance) C4'-P energy: -34.919 bonds (distance) P-C4' energy: -44.113 flat angles C4'-P-C4' energy: -35.968 flat angles P-C4'-P energy: -28.545 tors. eta vs tors. theta energy: -39.439 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: 5 ===================================== Write number: 229 Temperature: 1.200000 Total energy: -422.723258 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -422.723258 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -422.723258 (E_RNA) where: Base-Base interactions energy: -274.789 where: short stacking energy: -113.489 Base-Backbone interact. energy: -1.641 local terms energy: -146.293286 where: bonds (distance) C4'-P energy: -26.143 bonds (distance) P-C4' energy: -39.345 flat angles C4'-P-C4' energy: -32.347 flat angles P-C4'-P energy: -25.713 tors. eta vs tors. theta energy: -22.746 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 229 Temperature: 1.250000 Total energy: -385.763724 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -385.763724 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -385.763724 (E_RNA) where: Base-Base interactions energy: -238.015 where: short stacking energy: -104.860 Base-Backbone interact. energy: -0.626 local terms energy: -147.122581 where: bonds (distance) C4'-P energy: -24.389 bonds (distance) P-C4' energy: -38.350 flat angles C4'-P-C4' energy: -38.231 flat angles P-C4'-P energy: -20.518 tors. eta vs tors. theta energy: -25.636 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: 9, replica: 6 ===================================== Write number: 229 Temperature: 1.300000 Total energy: -303.746870 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -303.746870 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -303.746870 (E_RNA) where: Base-Base interactions energy: -175.550 where: short stacking energy: -96.183 Base-Backbone interact. energy: 1.834 local terms energy: -130.030877 where: bonds (distance) C4'-P energy: -32.618 bonds (distance) P-C4' energy: -32.745 flat angles C4'-P-C4' energy: -29.558 flat angles P-C4'-P energy: -24.121 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: 10 ===================================== Write number: 229 Temperature: 1.350000 Total energy: -177.954107 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -177.954107 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -177.954107 (E_RNA) where: Base-Base interactions energy: -61.977 where: short stacking energy: -44.895 Base-Backbone interact. energy: -0.496 local terms energy: -115.481242 where: bonds (distance) C4'-P energy: -37.575 bonds (distance) P-C4' energy: -47.260 flat angles C4'-P-C4' energy: -33.154 flat angles P-C4'-P energy: -7.654 tors. eta vs tors. theta energy: 10.162 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: 230 Temperature: 0.900000 Total energy: -706.191875 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -706.191875 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -706.191875 (E_RNA) where: Base-Base interactions energy: -492.428 where: short stacking energy: -187.057 Base-Backbone interact. energy: -1.241 local terms energy: -212.522832 where: bonds (distance) C4'-P energy: -38.982 bonds (distance) P-C4' energy: -40.668 flat angles C4'-P-C4' energy: -41.859 flat angles P-C4'-P energy: -38.349 tors. eta vs tors. theta energy: -52.665 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: 2, replica: 7 ===================================== Write number: 230 Temperature: 0.950000 Total energy: -674.045264 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -674.045264 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -674.045264 (E_RNA) where: Base-Base interactions energy: -464.758 where: short stacking energy: -207.171 Base-Backbone interact. energy: -1.047 local terms energy: -208.240536 where: bonds (distance) C4'-P energy: -31.347 bonds (distance) P-C4' energy: -37.402 flat angles C4'-P-C4' energy: -46.320 flat angles P-C4'-P energy: -27.327 tors. eta vs tors. theta energy: -65.845 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: 3, replica: 3 ===================================== Write number: 230 Temperature: 1.000000 Total energy: -658.852004 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -658.852004 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -658.852004 (E_RNA) where: Base-Base interactions energy: -459.223 where: short stacking energy: -185.225 Base-Backbone interact. energy: -0.379 local terms energy: -199.249209 where: bonds (distance) C4'-P energy: -34.807 bonds (distance) P-C4' energy: -37.341 flat angles C4'-P-C4' energy: -46.647 flat angles P-C4'-P energy: -26.963 tors. eta vs tors. theta energy: -53.491 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: 2 ===================================== Write number: 230 Temperature: 1.050000 Total energy: -616.553372 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -616.553372 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -616.553372 (E_RNA) where: Base-Base interactions energy: -408.708 where: short stacking energy: -193.685 Base-Backbone interact. energy: -0.961 local terms energy: -206.883686 where: bonds (distance) C4'-P energy: -31.499 bonds (distance) P-C4' energy: -42.572 flat angles C4'-P-C4' energy: -40.031 flat angles P-C4'-P energy: -31.789 tors. eta vs tors. theta energy: -60.993 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 230 Temperature: 1.100000 Total energy: -579.418364 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.418364 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.418364 (E_RNA) where: Base-Base interactions energy: -413.542 where: short stacking energy: -174.311 Base-Backbone interact. energy: -0.450 local terms energy: -165.426795 where: bonds (distance) C4'-P energy: -26.328 bonds (distance) P-C4' energy: -35.527 flat angles C4'-P-C4' energy: -34.647 flat angles P-C4'-P energy: -18.261 tors. eta vs tors. theta energy: -50.662 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 230 Temperature: 1.150000 Total energy: -543.674508 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.674508 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.674508 (E_RNA) where: Base-Base interactions energy: -361.732 where: short stacking energy: -156.450 Base-Backbone interact. energy: -1.695 local terms energy: -180.247440 where: bonds (distance) C4'-P energy: -35.548 bonds (distance) P-C4' energy: -35.060 flat angles C4'-P-C4' energy: -42.112 flat angles P-C4'-P energy: -20.420 tors. eta vs tors. theta energy: -47.107 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: 5 ===================================== Write number: 230 Temperature: 1.200000 Total energy: -405.016730 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -405.016730 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -405.016730 (E_RNA) where: Base-Base interactions energy: -257.859 where: short stacking energy: -116.806 Base-Backbone interact. energy: 0.102 local terms energy: -147.260506 where: bonds (distance) C4'-P energy: -36.046 bonds (distance) P-C4' energy: -25.882 flat angles C4'-P-C4' energy: -37.452 flat angles P-C4'-P energy: -22.194 tors. eta vs tors. theta energy: -25.687 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: 9 ===================================== Write number: 230 Temperature: 1.250000 Total energy: -380.371939 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -380.371939 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -380.371939 (E_RNA) where: Base-Base interactions energy: -246.213 where: short stacking energy: -109.076 Base-Backbone interact. energy: 1.684 local terms energy: -135.843459 where: bonds (distance) C4'-P energy: -26.716 bonds (distance) P-C4' energy: -43.457 flat angles C4'-P-C4' energy: -35.290 flat angles P-C4'-P energy: -19.428 tors. eta vs tors. theta energy: -10.952 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 230 Temperature: 1.300000 Total energy: -304.671088 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -304.671088 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -304.671088 (E_RNA) where: Base-Base interactions energy: -173.122 where: short stacking energy: -69.002 Base-Backbone interact. energy: -0.379 local terms energy: -131.170250 where: bonds (distance) C4'-P energy: -38.053 bonds (distance) P-C4' energy: -37.042 flat angles C4'-P-C4' energy: -30.094 flat angles P-C4'-P energy: -19.181 tors. eta vs tors. theta energy: -6.801 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 230 Temperature: 1.350000 Total energy: -215.849655 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -215.849655 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -215.849655 (E_RNA) where: Base-Base interactions energy: -107.063 where: short stacking energy: -60.340 Base-Backbone interact. energy: 0.125 local terms energy: -108.911722 where: bonds (distance) C4'-P energy: -33.244 bonds (distance) P-C4' energy: -31.058 flat angles C4'-P-C4' energy: -31.214 flat angles P-C4'-P energy: -19.867 tors. eta vs tors. theta energy: 6.472 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: 4 ===================================== Write number: 231 Temperature: 0.900000 Total energy: -716.262829 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -716.262829 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -716.262829 (E_RNA) where: Base-Base interactions energy: -496.920 where: short stacking energy: -194.840 Base-Backbone interact. energy: -0.447 local terms energy: -218.895468 where: bonds (distance) C4'-P energy: -41.957 bonds (distance) P-C4' energy: -39.862 flat angles C4'-P-C4' energy: -44.475 flat angles P-C4'-P energy: -32.971 tors. eta vs tors. theta energy: -59.631 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 231 Temperature: 0.950000 Total energy: -678.543805 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -678.543805 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -678.543805 (E_RNA) where: Base-Base interactions energy: -463.585 where: short stacking energy: -193.013 Base-Backbone interact. energy: -0.236 local terms energy: -214.722364 where: bonds (distance) C4'-P energy: -39.991 bonds (distance) P-C4' energy: -36.393 flat angles C4'-P-C4' energy: -49.631 flat angles P-C4'-P energy: -27.284 tors. eta vs tors. theta energy: -61.423 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 231 Temperature: 1.000000 Total energy: -667.531579 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -667.531579 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -667.531579 (E_RNA) where: Base-Base interactions energy: -445.488 where: short stacking energy: -182.229 Base-Backbone interact. energy: -0.916 local terms energy: -221.127600 where: bonds (distance) C4'-P energy: -42.913 bonds (distance) P-C4' energy: -38.857 flat angles C4'-P-C4' energy: -42.336 flat angles P-C4'-P energy: -30.642 tors. eta vs tors. theta energy: -66.381 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 231 Temperature: 1.050000 Total energy: -613.585998 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -613.585998 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -613.585998 (E_RNA) where: Base-Base interactions energy: -409.940 where: short stacking energy: -191.146 Base-Backbone interact. energy: 0.386 local terms energy: -204.031294 where: bonds (distance) C4'-P energy: -40.876 bonds (distance) P-C4' energy: -39.342 flat angles C4'-P-C4' energy: -43.125 flat angles P-C4'-P energy: -21.089 tors. eta vs tors. theta energy: -59.598 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: 1 ===================================== Write number: 231 Temperature: 1.100000 Total energy: -573.150794 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.150794 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.150794 (E_RNA) where: Base-Base interactions energy: -385.568 where: short stacking energy: -157.095 Base-Backbone interact. energy: -0.591 local terms energy: -186.992618 where: bonds (distance) C4'-P energy: -43.277 bonds (distance) P-C4' energy: -34.448 flat angles C4'-P-C4' energy: -38.355 flat angles P-C4'-P energy: -26.922 tors. eta vs tors. theta energy: -43.992 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: 8 ===================================== Write number: 231 Temperature: 1.150000 Total energy: -531.539407 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.539407 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.539407 (E_RNA) where: Base-Base interactions energy: -354.681 where: short stacking energy: -147.289 Base-Backbone interact. energy: 0.883 local terms energy: -177.740999 where: bonds (distance) C4'-P energy: -37.507 bonds (distance) P-C4' energy: -33.070 flat angles C4'-P-C4' energy: -43.618 flat angles P-C4'-P energy: -21.321 tors. eta vs tors. theta energy: -42.226 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: 5 ===================================== Write number: 231 Temperature: 1.200000 Total energy: -395.076205 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -395.076205 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -395.076205 (E_RNA) where: Base-Base interactions energy: -256.409 where: short stacking energy: -111.678 Base-Backbone interact. energy: -0.528 local terms energy: -138.139482 where: bonds (distance) C4'-P energy: -30.161 bonds (distance) P-C4' energy: -38.699 flat angles C4'-P-C4' energy: -36.585 flat angles P-C4'-P energy: -20.388 tors. eta vs tors. theta energy: -12.306 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 231 Temperature: 1.250000 Total energy: -318.161843 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -318.161843 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -318.161843 (E_RNA) where: Base-Base interactions energy: -177.552 where: short stacking energy: -98.675 Base-Backbone interact. energy: 2.884 local terms energy: -143.494155 where: bonds (distance) C4'-P energy: -32.626 bonds (distance) P-C4' energy: -29.209 flat angles C4'-P-C4' energy: -36.191 flat angles P-C4'-P energy: -30.875 tors. eta vs tors. theta energy: -14.593 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: 9 ===================================== Write number: 231 Temperature: 1.300000 Total energy: -363.370142 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -363.370142 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -363.370142 (E_RNA) where: Base-Base interactions energy: -223.453 where: short stacking energy: -108.629 Base-Backbone interact. energy: -0.576 local terms energy: -139.341138 where: bonds (distance) C4'-P energy: -30.375 bonds (distance) P-C4' energy: -33.541 flat angles C4'-P-C4' energy: -27.522 flat angles P-C4'-P energy: -26.955 tors. eta vs tors. theta energy: -20.949 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 231 Temperature: 1.350000 Total energy: -192.110377 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -192.110377 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -192.110377 (E_RNA) where: Base-Base interactions energy: -74.125 where: short stacking energy: -36.607 Base-Backbone interact. energy: 0.362 local terms energy: -118.347304 where: bonds (distance) C4'-P energy: -37.353 bonds (distance) P-C4' energy: -36.361 flat angles C4'-P-C4' energy: -28.500 flat angles P-C4'-P energy: -19.984 tors. eta vs tors. theta energy: 3.851 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: 232 Temperature: 0.900000 Total energy: -695.440165 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -695.440165 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -695.440165 (E_RNA) where: Base-Base interactions energy: -478.995 where: short stacking energy: -177.605 Base-Backbone interact. energy: -2.485 local terms energy: -213.960213 where: bonds (distance) C4'-P energy: -41.537 bonds (distance) P-C4' energy: -35.872 flat angles C4'-P-C4' energy: -47.591 flat angles P-C4'-P energy: -33.771 tors. eta vs tors. theta energy: -55.188 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: 2, replica: 7 ===================================== Write number: 232 Temperature: 0.950000 Total energy: -667.448391 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -667.448391 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -667.448391 (E_RNA) where: Base-Base interactions energy: -448.724 where: short stacking energy: -193.887 Base-Backbone interact. energy: -0.380 local terms energy: -218.344497 where: bonds (distance) C4'-P energy: -39.155 bonds (distance) P-C4' energy: -41.647 flat angles C4'-P-C4' energy: -47.809 flat angles P-C4'-P energy: -31.300 tors. eta vs tors. theta energy: -58.434 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 232 Temperature: 1.000000 Total energy: -675.225792 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -675.225792 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -675.225792 (E_RNA) where: Base-Base interactions energy: -465.888 where: short stacking energy: -203.013 Base-Backbone interact. energy: -0.260 local terms energy: -209.077666 where: bonds (distance) C4'-P energy: -43.300 bonds (distance) P-C4' energy: -29.551 flat angles C4'-P-C4' energy: -46.585 flat angles P-C4'-P energy: -26.560 tors. eta vs tors. theta energy: -63.082 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: 4, replica: 2 ===================================== Write number: 232 Temperature: 1.050000 Total energy: -609.595700 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.595700 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.595700 (E_RNA) where: Base-Base interactions energy: -407.621 where: short stacking energy: -178.261 Base-Backbone interact. energy: 0.142 local terms energy: -202.116432 where: bonds (distance) C4'-P energy: -37.888 bonds (distance) P-C4' energy: -35.995 flat angles C4'-P-C4' energy: -43.366 flat angles P-C4'-P energy: -27.856 tors. eta vs tors. theta energy: -57.012 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: 5, replica: 1 ===================================== Write number: 232 Temperature: 1.100000 Total energy: -591.121651 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.121651 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.121651 (E_RNA) where: Base-Base interactions energy: -401.223 where: short stacking energy: -168.298 Base-Backbone interact. energy: -1.885 local terms energy: -188.013585 where: bonds (distance) C4'-P energy: -34.097 bonds (distance) P-C4' energy: -43.942 flat angles C4'-P-C4' energy: -42.588 flat angles P-C4'-P energy: -30.215 tors. eta vs tors. theta energy: -37.173 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 232 Temperature: 1.150000 Total energy: -573.950820 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.950820 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.950820 (E_RNA) where: Base-Base interactions energy: -385.482 where: short stacking energy: -170.111 Base-Backbone interact. energy: -0.344 local terms energy: -188.124655 where: bonds (distance) C4'-P energy: -29.102 bonds (distance) P-C4' energy: -36.475 flat angles C4'-P-C4' energy: -46.650 flat angles P-C4'-P energy: -26.622 tors. eta vs tors. theta energy: -49.275 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 232 Temperature: 1.200000 Total energy: -332.879887 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -332.879887 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -332.879887 (E_RNA) where: Base-Base interactions energy: -188.093 where: short stacking energy: -115.758 Base-Backbone interact. energy: -0.390 local terms energy: -144.396923 where: bonds (distance) C4'-P energy: -36.746 bonds (distance) P-C4' energy: -28.980 flat angles C4'-P-C4' energy: -40.159 flat angles P-C4'-P energy: -21.171 tors. eta vs tors. theta energy: -17.340 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 232 Temperature: 1.250000 Total energy: -379.435592 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -379.435592 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -379.435592 (E_RNA) where: Base-Base interactions energy: -231.710 where: short stacking energy: -105.508 Base-Backbone interact. energy: -0.562 local terms energy: -147.163305 where: bonds (distance) C4'-P energy: -39.392 bonds (distance) P-C4' energy: -39.949 flat angles C4'-P-C4' energy: -29.471 flat angles P-C4'-P energy: -15.579 tors. eta vs tors. theta energy: -22.772 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: 9 ===================================== Write number: 232 Temperature: 1.300000 Total energy: -354.337945 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -354.337945 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -354.337945 (E_RNA) where: Base-Base interactions energy: -212.094 where: short stacking energy: -110.880 Base-Backbone interact. energy: 1.333 local terms energy: -143.577079 where: bonds (distance) C4'-P energy: -18.698 bonds (distance) P-C4' energy: -44.112 flat angles C4'-P-C4' energy: -37.726 flat angles P-C4'-P energy: -19.586 tors. eta vs tors. theta energy: -23.456 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: 10 ===================================== Write number: 232 Temperature: 1.350000 Total energy: -193.343167 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -193.343167 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -193.343167 (E_RNA) where: Base-Base interactions energy: -68.353 where: short stacking energy: -59.005 Base-Backbone interact. energy: -1.191 local terms energy: -123.798886 where: bonds (distance) C4'-P energy: -33.796 bonds (distance) P-C4' energy: -42.102 flat angles C4'-P-C4' energy: -29.220 flat angles P-C4'-P energy: -13.908 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: 1, replica: 4 ===================================== Write number: 233 Temperature: 0.900000 Total energy: -710.661820 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -710.661820 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -710.661820 (E_RNA) where: Base-Base interactions energy: -486.263 where: short stacking energy: -199.108 Base-Backbone interact. energy: -1.307 local terms energy: -223.091887 where: bonds (distance) C4'-P energy: -39.577 bonds (distance) P-C4' energy: -43.732 flat angles C4'-P-C4' energy: -50.436 flat angles P-C4'-P energy: -33.506 tors. eta vs tors. theta energy: -55.840 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: 2, replica: 7 ===================================== Write number: 233 Temperature: 0.950000 Total energy: -674.436824 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -674.436824 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -674.436824 (E_RNA) where: Base-Base interactions energy: -464.308 where: short stacking energy: -210.969 Base-Backbone interact. energy: -0.768 local terms energy: -209.360096 where: bonds (distance) C4'-P energy: -39.358 bonds (distance) P-C4' energy: -44.241 flat angles C4'-P-C4' energy: -43.900 flat angles P-C4'-P energy: -20.211 tors. eta vs tors. theta energy: -61.651 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 233 Temperature: 1.000000 Total energy: -672.765200 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -672.765200 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -672.765200 (E_RNA) where: Base-Base interactions energy: -464.757 where: short stacking energy: -199.996 Base-Backbone interact. energy: 0.466 local terms energy: -208.474431 where: bonds (distance) C4'-P energy: -35.272 bonds (distance) P-C4' energy: -39.644 flat angles C4'-P-C4' energy: -44.144 flat angles P-C4'-P energy: -27.560 tors. eta vs tors. theta energy: -61.854 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: 2 ===================================== Write number: 233 Temperature: 1.050000 Total energy: -610.271952 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.271952 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.271952 (E_RNA) where: Base-Base interactions energy: -416.578 where: short stacking energy: -190.966 Base-Backbone interact. energy: -0.408 local terms energy: -193.286097 where: bonds (distance) C4'-P energy: -32.218 bonds (distance) P-C4' energy: -34.988 flat angles C4'-P-C4' energy: -36.381 flat angles P-C4'-P energy: -23.670 tors. eta vs tors. theta energy: -66.028 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 233 Temperature: 1.100000 Total energy: -573.053274 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.053274 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.053274 (E_RNA) where: Base-Base interactions energy: -375.434 where: short stacking energy: -170.662 Base-Backbone interact. energy: -1.101 local terms energy: -196.518307 where: bonds (distance) C4'-P energy: -41.815 bonds (distance) P-C4' energy: -33.648 flat angles C4'-P-C4' energy: -47.462 flat angles P-C4'-P energy: -23.537 tors. eta vs tors. theta energy: -50.056 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 233 Temperature: 1.150000 Total energy: -580.889450 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.889450 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.889450 (E_RNA) where: Base-Base interactions energy: -392.091 where: short stacking energy: -163.833 Base-Backbone interact. energy: -0.721 local terms energy: -188.077076 where: bonds (distance) C4'-P energy: -40.230 bonds (distance) P-C4' energy: -32.830 flat angles C4'-P-C4' energy: -35.037 flat angles P-C4'-P energy: -32.127 tors. eta vs tors. theta energy: -47.853 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 233 Temperature: 1.200000 Total energy: -334.937037 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -334.937037 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -334.937037 (E_RNA) where: Base-Base interactions energy: -190.788 where: short stacking energy: -96.443 Base-Backbone interact. energy: -0.475 local terms energy: -143.673849 where: bonds (distance) C4'-P energy: -39.134 bonds (distance) P-C4' energy: -36.690 flat angles C4'-P-C4' energy: -31.250 flat angles P-C4'-P energy: -23.671 tors. eta vs tors. theta energy: -12.930 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 233 Temperature: 1.250000 Total energy: -354.471570 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -354.471570 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -354.471570 (E_RNA) where: Base-Base interactions energy: -206.623 where: short stacking energy: -96.046 Base-Backbone interact. energy: -0.705 local terms energy: -147.143459 where: bonds (distance) C4'-P energy: -34.733 bonds (distance) P-C4' energy: -37.084 flat angles C4'-P-C4' energy: -38.756 flat angles P-C4'-P energy: -23.702 tors. eta vs tors. theta energy: -12.869 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 233 Temperature: 1.300000 Total energy: -377.969791 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -377.969791 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -377.969791 (E_RNA) where: Base-Base interactions energy: -227.278 where: short stacking energy: -109.092 Base-Backbone interact. energy: -0.464 local terms energy: -150.227833 where: bonds (distance) C4'-P energy: -36.718 bonds (distance) P-C4' energy: -40.253 flat angles C4'-P-C4' energy: -30.861 flat angles P-C4'-P energy: -21.137 tors. eta vs tors. theta energy: -21.258 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: 10 ===================================== Write number: 233 Temperature: 1.350000 Total energy: -172.548018 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -172.548018 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -172.548018 (E_RNA) where: Base-Base interactions energy: -68.066 where: short stacking energy: -58.411 Base-Backbone interact. energy: -0.478 local terms energy: -104.004518 where: bonds (distance) C4'-P energy: -36.546 bonds (distance) P-C4' energy: -33.826 flat angles C4'-P-C4' energy: -27.135 flat angles P-C4'-P energy: -17.670 tors. eta vs tors. theta energy: 11.173 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 234 Temperature: 0.900000 Total energy: -711.240983 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -711.240983 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -711.240983 (E_RNA) where: Base-Base interactions energy: -487.373 where: short stacking energy: -195.889 Base-Backbone interact. energy: -1.161 local terms energy: -222.706969 where: bonds (distance) C4'-P energy: -42.528 bonds (distance) P-C4' energy: -44.816 flat angles C4'-P-C4' energy: -38.609 flat angles P-C4'-P energy: -35.903 tors. eta vs tors. theta energy: -60.850 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: 7 ===================================== Write number: 234 Temperature: 0.950000 Total energy: -653.368431 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -653.368431 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -653.368431 (E_RNA) where: Base-Base interactions energy: -445.452 where: short stacking energy: -194.157 Base-Backbone interact. energy: -0.110 local terms energy: -207.806357 where: bonds (distance) C4'-P energy: -41.339 bonds (distance) P-C4' energy: -31.061 flat angles C4'-P-C4' energy: -45.487 flat angles P-C4'-P energy: -28.168 tors. eta vs tors. theta energy: -61.752 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 234 Temperature: 1.000000 Total energy: -669.602620 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -669.602620 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -669.602620 (E_RNA) where: Base-Base interactions energy: -456.502 where: short stacking energy: -198.415 Base-Backbone interact. energy: -1.059 local terms energy: -212.041531 where: bonds (distance) C4'-P energy: -39.511 bonds (distance) P-C4' energy: -39.902 flat angles C4'-P-C4' energy: -47.878 flat angles P-C4'-P energy: -26.473 tors. eta vs tors. theta energy: -58.277 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 234 Temperature: 1.050000 Total energy: -599.686467 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.686467 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.686467 (E_RNA) where: Base-Base interactions energy: -388.176 where: short stacking energy: -179.423 Base-Backbone interact. energy: -0.840 local terms energy: -210.670566 where: bonds (distance) C4'-P energy: -39.636 bonds (distance) P-C4' energy: -40.464 flat angles C4'-P-C4' energy: -42.952 flat angles P-C4'-P energy: -30.521 tors. eta vs tors. theta energy: -57.098 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 234 Temperature: 1.100000 Total energy: -574.714164 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.714164 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.714164 (E_RNA) where: Base-Base interactions energy: -372.775 where: short stacking energy: -148.322 Base-Backbone interact. energy: -0.405 local terms energy: -201.533808 where: bonds (distance) C4'-P energy: -33.317 bonds (distance) P-C4' energy: -44.274 flat angles C4'-P-C4' energy: -43.746 flat angles P-C4'-P energy: -30.019 tors. eta vs tors. theta energy: -50.177 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: 1 ===================================== Write number: 234 Temperature: 1.150000 Total energy: -568.362190 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.362190 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.362190 (E_RNA) where: Base-Base interactions energy: -393.748 where: short stacking energy: -162.894 Base-Backbone interact. energy: -0.182 local terms energy: -174.432762 where: bonds (distance) C4'-P energy: -33.589 bonds (distance) P-C4' energy: -41.632 flat angles C4'-P-C4' energy: -37.509 flat angles P-C4'-P energy: -21.989 tors. eta vs tors. theta energy: -39.713 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 234 Temperature: 1.200000 Total energy: -355.462405 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -355.462405 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -355.462405 (E_RNA) where: Base-Base interactions energy: -205.502 where: short stacking energy: -112.548 Base-Backbone interact. energy: 2.993 local terms energy: -152.953413 where: bonds (distance) C4'-P energy: -25.887 bonds (distance) P-C4' energy: -39.573 flat angles C4'-P-C4' energy: -37.145 flat angles P-C4'-P energy: -25.797 tors. eta vs tors. theta energy: -24.551 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: 8, replica: 6 ===================================== Write number: 234 Temperature: 1.250000 Total energy: -322.089144 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -322.089144 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -322.089144 (E_RNA) where: Base-Base interactions energy: -171.905 where: short stacking energy: -87.223 Base-Backbone interact. energy: -1.787 local terms energy: -148.397091 where: bonds (distance) C4'-P energy: -38.624 bonds (distance) P-C4' energy: -38.748 flat angles C4'-P-C4' energy: -29.351 flat angles P-C4'-P energy: -26.696 tors. eta vs tors. theta energy: -14.978 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 234 Temperature: 1.300000 Total energy: -395.700976 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -395.700976 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -395.700976 (E_RNA) where: Base-Base interactions energy: -240.616 where: short stacking energy: -120.100 Base-Backbone interact. energy: -0.102 local terms energy: -154.983155 where: bonds (distance) C4'-P energy: -36.747 bonds (distance) P-C4' energy: -37.857 flat angles C4'-P-C4' energy: -37.358 flat angles P-C4'-P energy: -17.784 tors. eta vs tors. theta energy: -25.238 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: 10 ===================================== Write number: 234 Temperature: 1.350000 Total energy: -188.980356 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -188.980356 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -188.980356 (E_RNA) where: Base-Base interactions energy: -63.243 where: short stacking energy: -57.086 Base-Backbone interact. energy: -1.190 local terms energy: -124.546676 where: bonds (distance) C4'-P energy: -34.087 bonds (distance) P-C4' energy: -38.920 flat angles C4'-P-C4' energy: -28.882 flat angles P-C4'-P energy: -21.195 tors. eta vs tors. theta energy: -1.463 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 235 Temperature: 0.900000 Total energy: -718.482379 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -718.482379 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -718.482379 (E_RNA) where: Base-Base interactions energy: -496.594 where: short stacking energy: -206.057 Base-Backbone interact. energy: -0.602 local terms energy: -221.286764 where: bonds (distance) C4'-P energy: -38.110 bonds (distance) P-C4' energy: -38.775 flat angles C4'-P-C4' energy: -48.803 flat angles P-C4'-P energy: -29.201 tors. eta vs tors. theta energy: -66.399 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: 2, replica: 7 ===================================== Write number: 235 Temperature: 0.950000 Total energy: -666.893294 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -666.893294 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -666.893294 (E_RNA) where: Base-Base interactions energy: -459.356 where: short stacking energy: -183.536 Base-Backbone interact. energy: -0.694 local terms energy: -206.843571 where: bonds (distance) C4'-P energy: -44.603 bonds (distance) P-C4' energy: -38.812 flat angles C4'-P-C4' energy: -41.490 flat angles P-C4'-P energy: -30.840 tors. eta vs tors. theta energy: -51.099 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 235 Temperature: 1.000000 Total energy: -666.022412 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -666.022412 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -666.022412 (E_RNA) where: Base-Base interactions energy: -457.051 where: short stacking energy: -186.676 Base-Backbone interact. energy: -0.107 local terms energy: -208.865212 where: bonds (distance) C4'-P energy: -38.704 bonds (distance) P-C4' energy: -36.358 flat angles C4'-P-C4' energy: -44.333 flat angles P-C4'-P energy: -31.453 tors. eta vs tors. theta energy: -58.017 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: 4, replica: 2 ===================================== Write number: 235 Temperature: 1.050000 Total energy: -608.837000 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.837000 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.837000 (E_RNA) where: Base-Base interactions energy: -402.086 where: short stacking energy: -179.073 Base-Backbone interact. energy: -1.616 local terms energy: -205.134457 where: bonds (distance) C4'-P energy: -33.367 bonds (distance) P-C4' energy: -41.559 flat angles C4'-P-C4' energy: -41.251 flat angles P-C4'-P energy: -32.256 tors. eta vs tors. theta energy: -56.700 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 235 Temperature: 1.100000 Total energy: -587.114484 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.114484 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.114484 (E_RNA) where: Base-Base interactions energy: -392.830 where: short stacking energy: -174.201 Base-Backbone interact. energy: -0.108 local terms energy: -194.175634 where: bonds (distance) C4'-P energy: -42.860 bonds (distance) P-C4' energy: -29.749 flat angles C4'-P-C4' energy: -40.662 flat angles P-C4'-P energy: -30.535 tors. eta vs tors. theta energy: -50.371 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: 1 ===================================== Write number: 235 Temperature: 1.150000 Total energy: -557.741636 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.741636 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.741636 (E_RNA) where: Base-Base interactions energy: -375.681 where: short stacking energy: -164.429 Base-Backbone interact. energy: -0.108 local terms energy: -181.952820 where: bonds (distance) C4'-P energy: -24.042 bonds (distance) P-C4' energy: -46.664 flat angles C4'-P-C4' energy: -41.318 flat angles P-C4'-P energy: -23.431 tors. eta vs tors. theta energy: -46.498 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: 9 ===================================== Write number: 235 Temperature: 1.200000 Total energy: -315.987355 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -315.987355 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -315.987355 (E_RNA) where: Base-Base interactions energy: -183.894 where: short stacking energy: -103.166 Base-Backbone interact. energy: 0.650 local terms energy: -132.743264 where: bonds (distance) C4'-P energy: -37.119 bonds (distance) P-C4' energy: -31.486 flat angles C4'-P-C4' energy: -25.094 flat angles P-C4'-P energy: -26.063 tors. eta vs tors. theta energy: -12.980 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: 8, replica: 5 ===================================== Write number: 235 Temperature: 1.250000 Total energy: -409.790741 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -409.790741 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -409.790741 (E_RNA) where: Base-Base interactions energy: -265.444 where: short stacking energy: -122.597 Base-Backbone interact. energy: -0.929 local terms energy: -143.417898 where: bonds (distance) C4'-P energy: -28.310 bonds (distance) P-C4' energy: -33.660 flat angles C4'-P-C4' energy: -39.992 flat angles P-C4'-P energy: -14.615 tors. eta vs tors. theta energy: -26.842 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 235 Temperature: 1.300000 Total energy: -306.445028 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -306.445028 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -306.445028 (E_RNA) where: Base-Base interactions energy: -169.508 where: short stacking energy: -90.366 Base-Backbone interact. energy: -1.804 local terms energy: -135.133156 where: bonds (distance) C4'-P energy: -33.729 bonds (distance) P-C4' energy: -27.881 flat angles C4'-P-C4' energy: -33.706 flat angles P-C4'-P energy: -23.833 tors. eta vs tors. theta energy: -15.985 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 235 Temperature: 1.350000 Total energy: -197.435189 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -197.435189 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -197.435189 (E_RNA) where: Base-Base interactions energy: -75.180 where: short stacking energy: -57.709 Base-Backbone interact. energy: 2.597 local terms energy: -124.852051 where: bonds (distance) C4'-P energy: -27.737 bonds (distance) P-C4' energy: -42.557 flat angles C4'-P-C4' energy: -35.101 flat angles P-C4'-P energy: -14.001 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: 1, replica: 7 ===================================== Write number: 236 Temperature: 0.900000 Total energy: -683.073667 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -683.073667 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -683.073667 (E_RNA) where: Base-Base interactions energy: -468.883 where: short stacking energy: -189.156 Base-Backbone interact. energy: 0.387 local terms energy: -214.578082 where: bonds (distance) C4'-P energy: -40.281 bonds (distance) P-C4' energy: -45.740 flat angles C4'-P-C4' energy: -43.380 flat angles P-C4'-P energy: -29.999 tors. eta vs tors. theta energy: -55.179 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 236 Temperature: 0.950000 Total energy: -706.779890 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -706.779890 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -706.779890 (E_RNA) where: Base-Base interactions energy: -491.906 where: short stacking energy: -196.081 Base-Backbone interact. energy: -1.183 local terms energy: -213.690998 where: bonds (distance) C4'-P energy: -41.373 bonds (distance) P-C4' energy: -34.125 flat angles C4'-P-C4' energy: -42.764 flat angles P-C4'-P energy: -31.987 tors. eta vs tors. theta energy: -63.442 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 236 Temperature: 1.000000 Total energy: -653.420812 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -653.420812 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -653.420812 (E_RNA) where: Base-Base interactions energy: -442.883 where: short stacking energy: -174.950 Base-Backbone interact. energy: -1.380 local terms energy: -209.158387 where: bonds (distance) C4'-P energy: -41.966 bonds (distance) P-C4' energy: -44.956 flat angles C4'-P-C4' energy: -43.677 flat angles P-C4'-P energy: -25.550 tors. eta vs tors. theta energy: -53.009 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 236 Temperature: 1.050000 Total energy: -620.801642 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -620.801642 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -620.801642 (E_RNA) where: Base-Base interactions energy: -420.481 where: short stacking energy: -192.914 Base-Backbone interact. energy: 0.022 local terms energy: -200.342710 where: bonds (distance) C4'-P energy: -33.296 bonds (distance) P-C4' energy: -36.609 flat angles C4'-P-C4' energy: -38.281 flat angles P-C4'-P energy: -29.061 tors. eta vs tors. theta energy: -63.096 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: 1 ===================================== Write number: 236 Temperature: 1.100000 Total energy: -589.627241 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.627241 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.627241 (E_RNA) where: Base-Base interactions energy: -395.937 where: short stacking energy: -181.894 Base-Backbone interact. energy: -0.900 local terms energy: -192.790355 where: bonds (distance) C4'-P energy: -37.954 bonds (distance) P-C4' energy: -30.824 flat angles C4'-P-C4' energy: -42.267 flat angles P-C4'-P energy: -30.419 tors. eta vs tors. theta energy: -51.326 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 236 Temperature: 1.150000 Total energy: -538.678746 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.678746 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.678746 (E_RNA) where: Base-Base interactions energy: -362.006 where: short stacking energy: -150.908 Base-Backbone interact. energy: -0.665 local terms energy: -176.008627 where: bonds (distance) C4'-P energy: -32.755 bonds (distance) P-C4' energy: -38.751 flat angles C4'-P-C4' energy: -38.752 flat angles P-C4'-P energy: -27.421 tors. eta vs tors. theta energy: -38.330 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: 236 Temperature: 1.200000 Total energy: -401.695888 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -401.695888 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -401.695888 (E_RNA) where: Base-Base interactions energy: -248.170 where: short stacking energy: -116.654 Base-Backbone interact. energy: 0.928 local terms energy: -154.453887 where: bonds (distance) C4'-P energy: -29.845 bonds (distance) P-C4' energy: -28.828 flat angles C4'-P-C4' energy: -38.156 flat angles P-C4'-P energy: -24.589 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: 8, replica: 9 ===================================== Write number: 236 Temperature: 1.250000 Total energy: -306.697284 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -306.697284 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -306.697284 (E_RNA) where: Base-Base interactions energy: -179.990 where: short stacking energy: -99.374 Base-Backbone interact. energy: 0.263 local terms energy: -126.969785 where: bonds (distance) C4'-P energy: -34.191 bonds (distance) P-C4' energy: -28.295 flat angles C4'-P-C4' energy: -29.009 flat angles P-C4'-P energy: -25.846 tors. eta vs tors. theta energy: -9.630 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: 10 ===================================== Write number: 236 Temperature: 1.300000 Total energy: -197.499893 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -197.499893 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -197.499893 (E_RNA) where: Base-Base interactions energy: -76.316 where: short stacking energy: -57.955 Base-Backbone interact. energy: -2.194 local terms energy: -118.990068 where: bonds (distance) C4'-P energy: -41.776 bonds (distance) P-C4' energy: -34.662 flat angles C4'-P-C4' energy: -25.856 flat angles P-C4'-P energy: -14.800 tors. eta vs tors. theta energy: -1.896 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 236 Temperature: 1.350000 Total energy: -294.493236 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -294.493236 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -294.493236 (E_RNA) where: Base-Base interactions energy: -165.500 where: short stacking energy: -88.184 Base-Backbone interact. energy: 2.604 local terms energy: -131.597658 where: bonds (distance) C4'-P energy: -25.937 bonds (distance) P-C4' energy: -39.625 flat angles C4'-P-C4' energy: -28.861 flat angles P-C4'-P energy: -24.883 tors. eta vs tors. theta energy: -12.292 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: 7 ===================================== Write number: 237 Temperature: 0.900000 Total energy: -700.217368 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -700.217368 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -700.217368 (E_RNA) where: Base-Base interactions energy: -477.792 where: short stacking energy: -196.962 Base-Backbone interact. energy: -0.878 local terms energy: -221.546826 where: bonds (distance) C4'-P energy: -42.165 bonds (distance) P-C4' energy: -41.549 flat angles C4'-P-C4' energy: -48.984 flat angles P-C4'-P energy: -31.225 tors. eta vs tors. theta energy: -57.624 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 237 Temperature: 0.950000 Total energy: -685.174159 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -685.174159 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -685.174159 (E_RNA) where: Base-Base interactions energy: -467.194 where: short stacking energy: -182.635 Base-Backbone interact. energy: 0.150 local terms energy: -218.129544 where: bonds (distance) C4'-P energy: -41.511 bonds (distance) P-C4' energy: -49.446 flat angles C4'-P-C4' energy: -43.183 flat angles P-C4'-P energy: -27.855 tors. eta vs tors. theta energy: -56.135 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: 3 ===================================== Write number: 237 Temperature: 1.000000 Total energy: -677.372077 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -677.372077 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -677.372077 (E_RNA) where: Base-Base interactions energy: -465.221 where: short stacking energy: -196.814 Base-Backbone interact. energy: -1.882 local terms energy: -210.268704 where: bonds (distance) C4'-P energy: -36.359 bonds (distance) P-C4' energy: -42.214 flat angles C4'-P-C4' energy: -42.382 flat angles P-C4'-P energy: -29.713 tors. eta vs tors. theta energy: -59.601 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: 4, replica: 1 ===================================== Write number: 237 Temperature: 1.050000 Total energy: -593.911689 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.911689 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.911689 (E_RNA) where: Base-Base interactions energy: -397.703 where: short stacking energy: -177.333 Base-Backbone interact. energy: -0.243 local terms energy: -195.966216 where: bonds (distance) C4'-P energy: -43.298 bonds (distance) P-C4' energy: -39.144 flat angles C4'-P-C4' energy: -42.173 flat angles P-C4'-P energy: -23.944 tors. eta vs tors. theta energy: -47.407 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: 2 ===================================== Write number: 237 Temperature: 1.100000 Total energy: -582.403200 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.403200 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.403200 (E_RNA) where: Base-Base interactions energy: -392.912 where: short stacking energy: -163.867 Base-Backbone interact. energy: -0.611 local terms energy: -188.879685 where: bonds (distance) C4'-P energy: -36.224 bonds (distance) P-C4' energy: -36.789 flat angles C4'-P-C4' energy: -32.788 flat angles P-C4'-P energy: -30.503 tors. eta vs tors. theta energy: -52.575 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 237 Temperature: 1.150000 Total energy: -534.232693 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.232693 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.232693 (E_RNA) where: Base-Base interactions energy: -357.974 where: short stacking energy: -167.370 Base-Backbone interact. energy: -0.359 local terms energy: -175.899958 where: bonds (distance) C4'-P energy: -29.553 bonds (distance) P-C4' energy: -37.826 flat angles C4'-P-C4' energy: -43.410 flat angles P-C4'-P energy: -22.076 tors. eta vs tors. theta energy: -43.035 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 237 Temperature: 1.200000 Total energy: -392.975773 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -392.975773 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -392.975773 (E_RNA) where: Base-Base interactions energy: -245.689 where: short stacking energy: -123.547 Base-Backbone interact. energy: -1.128 local terms energy: -146.158607 where: bonds (distance) C4'-P energy: -39.883 bonds (distance) P-C4' energy: -30.042 flat angles C4'-P-C4' energy: -36.489 flat angles P-C4'-P energy: -25.183 tors. eta vs tors. theta energy: -14.561 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 237 Temperature: 1.250000 Total energy: -329.825494 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -329.825494 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -329.825494 (E_RNA) where: Base-Base interactions energy: -202.731 where: short stacking energy: -102.034 Base-Backbone interact. energy: 2.059 local terms energy: -129.152972 where: bonds (distance) C4'-P energy: -37.225 bonds (distance) P-C4' energy: -33.968 flat angles C4'-P-C4' energy: -22.781 flat angles P-C4'-P energy: -28.554 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: 9, replica: 10 ===================================== Write number: 237 Temperature: 1.300000 Total energy: -201.738759 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -201.738759 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -201.738759 (E_RNA) where: Base-Base interactions energy: -63.946 where: short stacking energy: -60.046 Base-Backbone interact. energy: -0.986 local terms energy: -136.807266 where: bonds (distance) C4'-P energy: -43.817 bonds (distance) P-C4' energy: -30.795 flat angles C4'-P-C4' energy: -36.669 flat angles P-C4'-P energy: -18.341 tors. eta vs tors. theta energy: -7.186 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: 6 ===================================== Write number: 237 Temperature: 1.350000 Total energy: -309.954050 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -309.954050 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -309.954050 (E_RNA) where: Base-Base interactions energy: -188.603 where: short stacking energy: -77.563 Base-Backbone interact. energy: 0.855 local terms energy: -122.205700 where: bonds (distance) C4'-P energy: -33.952 bonds (distance) P-C4' energy: -36.978 flat angles C4'-P-C4' energy: -31.136 flat angles P-C4'-P energy: -17.518 tors. eta vs tors. theta energy: -2.621 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: 238 Temperature: 0.900000 Total energy: -714.359811 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -714.359811 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -714.359811 (E_RNA) where: Base-Base interactions energy: -492.256 where: short stacking energy: -194.295 Base-Backbone interact. energy: -2.364 local terms energy: -219.739414 where: bonds (distance) C4'-P energy: -42.488 bonds (distance) P-C4' energy: -40.686 flat angles C4'-P-C4' energy: -41.999 flat angles P-C4'-P energy: -33.575 tors. eta vs tors. theta energy: -60.993 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 238 Temperature: 0.950000 Total energy: -686.541521 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -686.541521 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -686.541521 (E_RNA) where: Base-Base interactions energy: -471.604 where: short stacking energy: -197.684 Base-Backbone interact. energy: -0.443 local terms energy: -214.494623 where: bonds (distance) C4'-P energy: -39.147 bonds (distance) P-C4' energy: -40.169 flat angles C4'-P-C4' energy: -41.991 flat angles P-C4'-P energy: -31.827 tors. eta vs tors. theta energy: -61.361 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 238 Temperature: 1.000000 Total energy: -628.626755 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -628.626755 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -628.626755 (E_RNA) where: Base-Base interactions energy: -425.974 where: short stacking energy: -175.956 Base-Backbone interact. energy: -0.826 local terms energy: -201.826495 where: bonds (distance) C4'-P energy: -37.192 bonds (distance) P-C4' energy: -36.679 flat angles C4'-P-C4' energy: -41.610 flat angles P-C4'-P energy: -34.040 tors. eta vs tors. theta energy: -52.305 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 238 Temperature: 1.050000 Total energy: -646.196046 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -646.196046 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -646.196046 (E_RNA) where: Base-Base interactions energy: -449.053 where: short stacking energy: -181.981 Base-Backbone interact. energy: -2.209 local terms energy: -194.933995 where: bonds (distance) C4'-P energy: -39.817 bonds (distance) P-C4' energy: -24.149 flat angles C4'-P-C4' energy: -47.830 flat angles P-C4'-P energy: -25.008 tors. eta vs tors. theta energy: -58.130 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 238 Temperature: 1.100000 Total energy: -574.952474 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.952474 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.952474 (E_RNA) where: Base-Base interactions energy: -380.344 where: short stacking energy: -161.971 Base-Backbone interact. energy: -1.507 local terms energy: -193.101687 where: bonds (distance) C4'-P energy: -34.611 bonds (distance) P-C4' energy: -38.669 flat angles C4'-P-C4' energy: -46.446 flat angles P-C4'-P energy: -31.410 tors. eta vs tors. theta energy: -41.964 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 238 Temperature: 1.150000 Total energy: -569.238965 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.238965 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.238965 (E_RNA) where: Base-Base interactions energy: -382.192 where: short stacking energy: -163.344 Base-Backbone interact. energy: -0.249 local terms energy: -186.798124 where: bonds (distance) C4'-P energy: -29.791 bonds (distance) P-C4' energy: -37.337 flat angles C4'-P-C4' energy: -42.867 flat angles P-C4'-P energy: -22.904 tors. eta vs tors. theta energy: -53.898 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: 7, replica: 5 ===================================== Write number: 238 Temperature: 1.200000 Total energy: -421.266974 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -421.266974 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -421.266974 (E_RNA) where: Base-Base interactions energy: -262.214 where: short stacking energy: -126.381 Base-Backbone interact. energy: 1.288 local terms energy: -160.341382 where: bonds (distance) C4'-P energy: -27.204 bonds (distance) P-C4' energy: -38.949 flat angles C4'-P-C4' energy: -36.808 flat angles P-C4'-P energy: -24.048 tors. eta vs tors. theta energy: -33.333 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 238 Temperature: 1.250000 Total energy: -344.078625 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -344.078625 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -344.078625 (E_RNA) where: Base-Base interactions energy: -214.987 where: short stacking energy: -106.389 Base-Backbone interact. energy: -1.954 local terms energy: -127.137940 where: bonds (distance) C4'-P energy: -29.332 bonds (distance) P-C4' energy: -29.802 flat angles C4'-P-C4' energy: -35.705 flat angles P-C4'-P energy: -13.385 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: 9, replica: 6 ===================================== Write number: 238 Temperature: 1.300000 Total energy: -365.430280 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -365.430280 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -365.430280 (E_RNA) where: Base-Base interactions energy: -208.017 where: short stacking energy: -98.241 Base-Backbone interact. energy: -0.555 local terms energy: -156.858273 where: bonds (distance) C4'-P energy: -40.471 bonds (distance) P-C4' energy: -45.618 flat angles C4'-P-C4' energy: -34.109 flat angles P-C4'-P energy: -15.014 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: 10, replica: 10 ===================================== Write number: 238 Temperature: 1.350000 Total energy: -177.591337 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -177.591337 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -177.591337 (E_RNA) where: Base-Base interactions energy: -60.124 where: short stacking energy: -45.738 Base-Backbone interact. energy: -0.688 local terms energy: -116.778801 where: bonds (distance) C4'-P energy: -39.242 bonds (distance) P-C4' energy: -38.445 flat angles C4'-P-C4' energy: -19.745 flat angles P-C4'-P energy: -18.066 tors. eta vs tors. theta energy: -1.282 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: 239 Temperature: 0.900000 Total energy: -703.122769 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -703.122769 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -703.122769 (E_RNA) where: Base-Base interactions energy: -485.919 where: short stacking energy: -189.516 Base-Backbone interact. energy: -1.027 local terms energy: -216.176697 where: bonds (distance) C4'-P energy: -39.915 bonds (distance) P-C4' energy: -44.179 flat angles C4'-P-C4' energy: -41.402 flat angles P-C4'-P energy: -34.412 tors. eta vs tors. theta energy: -56.268 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 239 Temperature: 0.950000 Total energy: -680.912891 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -680.912891 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -680.912891 (E_RNA) where: Base-Base interactions energy: -459.955 where: short stacking energy: -209.435 Base-Backbone interact. energy: -0.963 local terms energy: -219.994434 where: bonds (distance) C4'-P energy: -43.995 bonds (distance) P-C4' energy: -33.650 flat angles C4'-P-C4' energy: -45.337 flat angles P-C4'-P energy: -33.129 tors. eta vs tors. theta energy: -63.883 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: 1 ===================================== Write number: 239 Temperature: 1.000000 Total energy: -614.887092 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -614.887092 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -614.887092 (E_RNA) where: Base-Base interactions energy: -409.223 where: short stacking energy: -171.418 Base-Backbone interact. energy: -1.205 local terms energy: -204.459720 where: bonds (distance) C4'-P energy: -41.545 bonds (distance) P-C4' energy: -41.233 flat angles C4'-P-C4' energy: -44.297 flat angles P-C4'-P energy: -31.796 tors. eta vs tors. theta energy: -45.589 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 239 Temperature: 1.050000 Total energy: -644.506118 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -644.506118 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -644.506118 (E_RNA) where: Base-Base interactions energy: -436.658 where: short stacking energy: -182.594 Base-Backbone interact. energy: -0.662 local terms energy: -207.185897 where: bonds (distance) C4'-P energy: -38.213 bonds (distance) P-C4' energy: -34.464 flat angles C4'-P-C4' energy: -43.809 flat angles P-C4'-P energy: -32.838 tors. eta vs tors. theta energy: -57.862 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: 5, replica: 8 ===================================== Write number: 239 Temperature: 1.100000 Total energy: -580.751384 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.751384 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.751384 (E_RNA) where: Base-Base interactions energy: -377.609 where: short stacking energy: -154.935 Base-Backbone interact. energy: -1.301 local terms energy: -201.841764 where: bonds (distance) C4'-P energy: -34.634 bonds (distance) P-C4' energy: -43.597 flat angles C4'-P-C4' energy: -45.296 flat angles P-C4'-P energy: -31.046 tors. eta vs tors. theta energy: -47.268 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: 2 ===================================== Write number: 239 Temperature: 1.150000 Total energy: -571.598981 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.598981 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.598981 (E_RNA) where: Base-Base interactions energy: -379.121 where: short stacking energy: -168.311 Base-Backbone interact. energy: -1.025 local terms energy: -191.453242 where: bonds (distance) C4'-P energy: -29.070 bonds (distance) P-C4' energy: -41.682 flat angles C4'-P-C4' energy: -45.347 flat angles P-C4'-P energy: -25.930 tors. eta vs tors. theta energy: -49.425 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: 239 Temperature: 1.200000 Total energy: -422.759980 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -422.759980 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -422.759980 (E_RNA) where: Base-Base interactions energy: -273.292 where: short stacking energy: -117.414 Base-Backbone interact. energy: -1.846 local terms energy: -147.621599 where: bonds (distance) C4'-P energy: -38.268 bonds (distance) P-C4' energy: -34.693 flat angles C4'-P-C4' energy: -30.140 flat angles P-C4'-P energy: -24.558 tors. eta vs tors. theta energy: -19.963 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 239 Temperature: 1.250000 Total energy: -407.016056 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -407.016056 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -407.016056 (E_RNA) where: Base-Base interactions energy: -264.212 where: short stacking energy: -125.754 Base-Backbone interact. energy: -0.330 local terms energy: -142.473910 where: bonds (distance) C4'-P energy: -33.441 bonds (distance) P-C4' energy: -26.613 flat angles C4'-P-C4' energy: -32.658 flat angles P-C4'-P energy: -21.087 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: 9, replica: 9 ===================================== Write number: 239 Temperature: 1.300000 Total energy: -330.957266 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -330.957266 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -330.957266 (E_RNA) where: Base-Base interactions energy: -188.967 where: short stacking energy: -99.428 Base-Backbone interact. energy: -2.564 local terms energy: -139.427137 where: bonds (distance) C4'-P energy: -28.602 bonds (distance) P-C4' energy: -32.680 flat angles C4'-P-C4' energy: -36.109 flat angles P-C4'-P energy: -22.114 tors. eta vs tors. theta energy: -19.921 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 239 Temperature: 1.350000 Total energy: -180.297469 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -180.297469 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -180.297469 (E_RNA) where: Base-Base interactions energy: -59.146 where: short stacking energy: -52.731 Base-Backbone interact. energy: 0.625 local terms energy: -121.776955 where: bonds (distance) C4'-P energy: -34.902 bonds (distance) P-C4' energy: -38.328 flat angles C4'-P-C4' energy: -25.682 flat angles P-C4'-P energy: -26.902 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: 240 Temperature: 0.900000 Total energy: -719.320358 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -719.320358 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -719.320358 (E_RNA) where: Base-Base interactions energy: -494.104 where: short stacking energy: -192.050 Base-Backbone interact. energy: -2.065 local terms energy: -223.151806 where: bonds (distance) C4'-P energy: -38.377 bonds (distance) P-C4' energy: -42.487 flat angles C4'-P-C4' energy: -48.382 flat angles P-C4'-P energy: -33.281 tors. eta vs tors. theta energy: -60.625 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: 2, replica: 7 ===================================== Write number: 240 Temperature: 0.950000 Total energy: -679.595679 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -679.595679 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -679.595679 (E_RNA) where: Base-Base interactions energy: -463.997 where: short stacking energy: -205.399 Base-Backbone interact. energy: -1.022 local terms energy: -214.576806 where: bonds (distance) C4'-P energy: -34.575 bonds (distance) P-C4' energy: -42.010 flat angles C4'-P-C4' energy: -44.696 flat angles P-C4'-P energy: -30.895 tors. eta vs tors. theta energy: -62.401 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: 3 ===================================== Write number: 240 Temperature: 1.000000 Total energy: -667.036376 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -667.036376 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -667.036376 (E_RNA) where: Base-Base interactions energy: -466.443 where: short stacking energy: -191.966 Base-Backbone interact. energy: -0.274 local terms energy: -200.318654 where: bonds (distance) C4'-P energy: -36.304 bonds (distance) P-C4' energy: -34.635 flat angles C4'-P-C4' energy: -42.182 flat angles P-C4'-P energy: -26.424 tors. eta vs tors. theta energy: -60.774 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: 1 ===================================== Write number: 240 Temperature: 1.050000 Total energy: -604.975161 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.975161 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.975161 (E_RNA) where: Base-Base interactions energy: -416.576 where: short stacking energy: -175.912 Base-Backbone interact. energy: 3.366 local terms energy: -191.765230 where: bonds (distance) C4'-P energy: -31.846 bonds (distance) P-C4' energy: -41.947 flat angles C4'-P-C4' energy: -35.811 flat angles P-C4'-P energy: -35.983 tors. eta vs tors. theta energy: -46.178 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 240 Temperature: 1.100000 Total energy: -587.885043 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.885043 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.885043 (E_RNA) where: Base-Base interactions energy: -392.322 where: short stacking energy: -165.998 Base-Backbone interact. energy: -1.218 local terms energy: -194.344946 where: bonds (distance) C4'-P energy: -36.217 bonds (distance) P-C4' energy: -39.936 flat angles C4'-P-C4' energy: -38.862 flat angles P-C4'-P energy: -32.200 tors. eta vs tors. theta energy: -47.131 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: 2 ===================================== Write number: 240 Temperature: 1.150000 Total energy: -565.000800 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.000800 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.000800 (E_RNA) where: Base-Base interactions energy: -374.101 where: short stacking energy: -179.820 Base-Backbone interact. energy: -0.047 local terms energy: -190.853119 where: bonds (distance) C4'-P energy: -34.548 bonds (distance) P-C4' energy: -38.896 flat angles C4'-P-C4' energy: -31.226 flat angles P-C4'-P energy: -30.924 tors. eta vs tors. theta energy: -55.260 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 240 Temperature: 1.200000 Total energy: -414.116540 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -414.116540 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -414.116540 (E_RNA) where: Base-Base interactions energy: -247.552 where: short stacking energy: -115.614 Base-Backbone interact. energy: 0.577 local terms energy: -167.141267 where: bonds (distance) C4'-P energy: -38.714 bonds (distance) P-C4' energy: -38.499 flat angles C4'-P-C4' energy: -38.915 flat angles P-C4'-P energy: -24.038 tors. eta vs tors. theta energy: -26.975 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 240 Temperature: 1.250000 Total energy: -395.223258 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -395.223258 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -395.223258 (E_RNA) where: Base-Base interactions energy: -239.868 where: short stacking energy: -118.736 Base-Backbone interact. energy: -0.112 local terms energy: -155.243004 where: bonds (distance) C4'-P energy: -29.805 bonds (distance) P-C4' energy: -42.045 flat angles C4'-P-C4' energy: -35.681 flat angles P-C4'-P energy: -23.087 tors. eta vs tors. theta energy: -24.625 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: 9, replica: 9 ===================================== Write number: 240 Temperature: 1.300000 Total energy: -305.300935 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -305.300935 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -305.300935 (E_RNA) where: Base-Base interactions energy: -169.485 where: short stacking energy: -94.333 Base-Backbone interact. energy: -0.426 local terms energy: -135.390658 where: bonds (distance) C4'-P energy: -40.354 bonds (distance) P-C4' energy: -42.440 flat angles C4'-P-C4' energy: -21.241 flat angles P-C4'-P energy: -18.752 tors. eta vs tors. theta energy: -12.604 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: 10 ===================================== Write number: 240 Temperature: 1.350000 Total energy: -179.553745 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -179.553745 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -179.553745 (E_RNA) where: Base-Base interactions energy: -66.051 where: short stacking energy: -59.588 Base-Backbone interact. energy: -0.343 local terms energy: -113.159277 where: bonds (distance) C4'-P energy: -26.757 bonds (distance) P-C4' energy: -38.102 flat angles C4'-P-C4' energy: -33.999 flat angles P-C4'-P energy: -14.033 tors. eta vs tors. theta energy: -0.269 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 241 Temperature: 0.900000 Total energy: -710.346298 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -710.346298 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -710.346298 (E_RNA) where: Base-Base interactions energy: -495.115 where: short stacking energy: -193.527 Base-Backbone interact. energy: -0.267 local terms energy: -214.964541 where: bonds (distance) C4'-P energy: -38.344 bonds (distance) P-C4' energy: -39.939 flat angles C4'-P-C4' energy: -43.135 flat angles P-C4'-P energy: -34.139 tors. eta vs tors. theta energy: -59.408 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 241 Temperature: 0.950000 Total energy: -680.043721 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -680.043721 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -680.043721 (E_RNA) where: Base-Base interactions energy: -467.971 where: short stacking energy: -188.911 Base-Backbone interact. energy: -1.270 local terms energy: -210.802223 where: bonds (distance) C4'-P energy: -31.721 bonds (distance) P-C4' energy: -42.913 flat angles C4'-P-C4' energy: -42.140 flat angles P-C4'-P energy: -33.143 tors. eta vs tors. theta energy: -60.886 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 241 Temperature: 1.000000 Total energy: -672.915088 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -672.915088 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -672.915088 (E_RNA) where: Base-Base interactions energy: -452.277 where: short stacking energy: -202.071 Base-Backbone interact. energy: -0.332 local terms energy: -220.306689 where: bonds (distance) C4'-P energy: -36.001 bonds (distance) P-C4' energy: -41.712 flat angles C4'-P-C4' energy: -43.509 flat angles P-C4'-P energy: -34.014 tors. eta vs tors. theta energy: -65.071 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: 4, replica: 8 ===================================== Write number: 241 Temperature: 1.050000 Total energy: -604.234715 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.234715 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.234715 (E_RNA) where: Base-Base interactions energy: -391.470 where: short stacking energy: -170.197 Base-Backbone interact. energy: -0.005 local terms energy: -212.759491 where: bonds (distance) C4'-P energy: -36.301 bonds (distance) P-C4' energy: -46.066 flat angles C4'-P-C4' energy: -48.077 flat angles P-C4'-P energy: -27.162 tors. eta vs tors. theta energy: -55.153 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 241 Temperature: 1.100000 Total energy: -578.270583 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.270583 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.270583 (E_RNA) where: Base-Base interactions energy: -392.092 where: short stacking energy: -173.796 Base-Backbone interact. energy: -0.488 local terms energy: -185.690653 where: bonds (distance) C4'-P energy: -32.498 bonds (distance) P-C4' energy: -34.800 flat angles C4'-P-C4' energy: -39.772 flat angles P-C4'-P energy: -29.298 tors. eta vs tors. theta energy: -49.323 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: 6, replica: 2 ===================================== Write number: 241 Temperature: 1.150000 Total energy: -582.101637 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.101637 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.101637 (E_RNA) where: Base-Base interactions energy: -392.222 where: short stacking energy: -166.128 Base-Backbone interact. energy: -1.589 local terms energy: -188.289764 where: bonds (distance) C4'-P energy: -37.859 bonds (distance) P-C4' energy: -37.739 flat angles C4'-P-C4' energy: -36.987 flat angles P-C4'-P energy: -22.050 tors. eta vs tors. theta energy: -53.656 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: 7, replica: 6 ===================================== Write number: 241 Temperature: 1.200000 Total energy: -413.081412 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -413.081412 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -413.081412 (E_RNA) where: Base-Base interactions energy: -255.044 where: short stacking energy: -126.670 Base-Backbone interact. energy: -0.508 local terms energy: -157.528859 where: bonds (distance) C4'-P energy: -39.604 bonds (distance) P-C4' energy: -35.703 flat angles C4'-P-C4' energy: -28.426 flat angles P-C4'-P energy: -24.540 tors. eta vs tors. theta energy: -29.256 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 241 Temperature: 1.250000 Total energy: -411.887907 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -411.887907 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -411.887907 (E_RNA) where: Base-Base interactions energy: -248.689 where: short stacking energy: -126.004 Base-Backbone interact. energy: -0.261 local terms energy: -162.938192 where: bonds (distance) C4'-P energy: -43.185 bonds (distance) P-C4' energy: -32.820 flat angles C4'-P-C4' energy: -31.945 flat angles P-C4'-P energy: -22.713 tors. eta vs tors. theta energy: -32.275 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 241 Temperature: 1.300000 Total energy: -297.654194 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -297.654194 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -297.654194 (E_RNA) where: Base-Base interactions energy: -164.812 where: short stacking energy: -89.379 Base-Backbone interact. energy: -0.859 local terms energy: -131.982346 where: bonds (distance) C4'-P energy: -33.521 bonds (distance) P-C4' energy: -38.476 flat angles C4'-P-C4' energy: -35.795 flat angles P-C4'-P energy: -17.600 tors. eta vs tors. theta energy: -6.591 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: 10, replica: 10 ===================================== Write number: 241 Temperature: 1.350000 Total energy: -180.449665 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -180.449665 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -180.449665 (E_RNA) where: Base-Base interactions energy: -62.586 where: short stacking energy: -54.474 Base-Backbone interact. energy: -1.543 local terms energy: -116.320045 where: bonds (distance) C4'-P energy: -26.431 bonds (distance) P-C4' energy: -25.146 flat angles C4'-P-C4' energy: -42.925 flat angles P-C4'-P energy: -19.965 tors. eta vs tors. theta energy: -1.853 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: 1, replica: 4 ===================================== Write number: 242 Temperature: 0.900000 Total energy: -712.730973 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -712.730973 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -712.730973 (E_RNA) where: Base-Base interactions energy: -494.966 where: short stacking energy: -193.308 Base-Backbone interact. energy: -0.526 local terms energy: -217.238545 where: bonds (distance) C4'-P energy: -35.567 bonds (distance) P-C4' energy: -39.838 flat angles C4'-P-C4' energy: -45.678 flat angles P-C4'-P energy: -34.593 tors. eta vs tors. theta energy: -61.563 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: 3 ===================================== Write number: 242 Temperature: 0.950000 Total energy: -678.046325 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -678.046325 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -678.046325 (E_RNA) where: Base-Base interactions energy: -458.708 where: short stacking energy: -186.817 Base-Backbone interact. energy: -1.604 local terms energy: -217.734627 where: bonds (distance) C4'-P energy: -41.047 bonds (distance) P-C4' energy: -45.695 flat angles C4'-P-C4' energy: -44.201 flat angles P-C4'-P energy: -31.201 tors. eta vs tors. theta energy: -55.591 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 242 Temperature: 1.000000 Total energy: -657.520408 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -657.520408 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -657.520408 (E_RNA) where: Base-Base interactions energy: -442.371 where: short stacking energy: -207.803 Base-Backbone interact. energy: -0.604 local terms energy: -214.544995 where: bonds (distance) C4'-P energy: -37.984 bonds (distance) P-C4' energy: -40.325 flat angles C4'-P-C4' energy: -46.892 flat angles P-C4'-P energy: -24.980 tors. eta vs tors. theta energy: -64.364 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 242 Temperature: 1.050000 Total energy: -614.919782 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -614.919782 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -614.919782 (E_RNA) where: Base-Base interactions energy: -409.088 where: short stacking energy: -191.843 Base-Backbone interact. energy: -0.001 local terms energy: -205.831071 where: bonds (distance) C4'-P energy: -42.838 bonds (distance) P-C4' energy: -32.462 flat angles C4'-P-C4' energy: -44.607 flat angles P-C4'-P energy: -28.872 tors. eta vs tors. theta energy: -57.052 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: 2 ===================================== Write number: 242 Temperature: 1.100000 Total energy: -591.606767 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.606767 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.606767 (E_RNA) where: Base-Base interactions energy: -395.564 where: short stacking energy: -190.682 Base-Backbone interact. energy: -0.438 local terms energy: -195.604170 where: bonds (distance) C4'-P energy: -32.535 bonds (distance) P-C4' energy: -34.770 flat angles C4'-P-C4' energy: -39.080 flat angles P-C4'-P energy: -26.199 tors. eta vs tors. theta energy: -63.020 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: 6, replica: 1 ===================================== Write number: 242 Temperature: 1.150000 Total energy: -558.049218 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.049218 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.049218 (E_RNA) where: Base-Base interactions energy: -372.259 where: short stacking energy: -156.500 Base-Backbone interact. energy: -0.203 local terms energy: -185.587070 where: bonds (distance) C4'-P energy: -37.335 bonds (distance) P-C4' energy: -41.665 flat angles C4'-P-C4' energy: -41.780 flat angles P-C4'-P energy: -25.246 tors. eta vs tors. theta energy: -39.562 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: 7, replica: 6 ===================================== Write number: 242 Temperature: 1.200000 Total energy: -413.545402 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -413.545402 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -413.545402 (E_RNA) where: Base-Base interactions energy: -252.163 where: short stacking energy: -128.038 Base-Backbone interact. energy: -0.378 local terms energy: -161.004322 where: bonds (distance) C4'-P energy: -37.114 bonds (distance) P-C4' energy: -36.805 flat angles C4'-P-C4' energy: -36.843 flat angles P-C4'-P energy: -26.523 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: 8, replica: 5 ===================================== Write number: 242 Temperature: 1.250000 Total energy: -421.289762 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -421.289762 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -421.289762 (E_RNA) where: Base-Base interactions energy: -260.590 where: short stacking energy: -117.604 Base-Backbone interact. energy: -0.533 local terms energy: -160.166839 where: bonds (distance) C4'-P energy: -31.948 bonds (distance) P-C4' energy: -37.757 flat angles C4'-P-C4' energy: -43.406 flat angles P-C4'-P energy: -21.372 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: 9, replica: 9 ===================================== Write number: 242 Temperature: 1.300000 Total energy: -309.792198 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -309.792198 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -309.792198 (E_RNA) where: Base-Base interactions energy: -175.195 where: short stacking energy: -98.917 Base-Backbone interact. energy: 0.708 local terms energy: -135.305195 where: bonds (distance) C4'-P energy: -27.785 bonds (distance) P-C4' energy: -40.358 flat angles C4'-P-C4' energy: -32.086 flat angles P-C4'-P energy: -21.628 tors. eta vs tors. theta energy: -13.449 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 242 Temperature: 1.350000 Total energy: -177.849424 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -177.849424 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -177.849424 (E_RNA) where: Base-Base interactions energy: -75.642 where: short stacking energy: -58.091 Base-Backbone interact. energy: 0.448 local terms energy: -102.654814 where: bonds (distance) C4'-P energy: -31.303 bonds (distance) P-C4' energy: -34.667 flat angles C4'-P-C4' energy: -24.643 flat angles P-C4'-P energy: -13.532 tors. eta vs tors. theta energy: 1.490 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: 243 Temperature: 0.900000 Total energy: -711.285065 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -711.285065 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -711.285065 (E_RNA) where: Base-Base interactions energy: -486.552 where: short stacking energy: -189.187 Base-Backbone interact. energy: -0.912 local terms energy: -223.821220 where: bonds (distance) C4'-P energy: -41.766 bonds (distance) P-C4' energy: -42.890 flat angles C4'-P-C4' energy: -48.182 flat angles P-C4'-P energy: -33.347 tors. eta vs tors. theta energy: -57.635 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 243 Temperature: 0.950000 Total energy: -672.031111 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -672.031111 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -672.031111 (E_RNA) where: Base-Base interactions energy: -468.214 where: short stacking energy: -179.360 Base-Backbone interact. energy: -0.298 local terms energy: -203.518969 where: bonds (distance) C4'-P energy: -36.996 bonds (distance) P-C4' energy: -38.314 flat angles C4'-P-C4' energy: -44.247 flat angles P-C4'-P energy: -27.198 tors. eta vs tors. theta energy: -56.765 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 243 Temperature: 1.000000 Total energy: -662.041266 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -662.041266 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -662.041266 (E_RNA) where: Base-Base interactions energy: -442.782 where: short stacking energy: -204.677 Base-Backbone interact. energy: -0.616 local terms energy: -218.642922 where: bonds (distance) C4'-P energy: -38.011 bonds (distance) P-C4' energy: -39.629 flat angles C4'-P-C4' energy: -47.343 flat angles P-C4'-P energy: -26.975 tors. eta vs tors. theta energy: -66.685 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 243 Temperature: 1.050000 Total energy: -615.463501 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -615.463501 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -615.463501 (E_RNA) where: Base-Base interactions energy: -426.689 where: short stacking energy: -187.268 Base-Backbone interact. energy: -0.170 local terms energy: -188.605087 where: bonds (distance) C4'-P energy: -24.696 bonds (distance) P-C4' energy: -45.755 flat angles C4'-P-C4' energy: -42.753 flat angles P-C4'-P energy: -15.759 tors. eta vs tors. theta energy: -59.642 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 243 Temperature: 1.100000 Total energy: -585.222298 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.222298 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.222298 (E_RNA) where: Base-Base interactions energy: -405.365 where: short stacking energy: -172.170 Base-Backbone interact. energy: -0.878 local terms energy: -178.979196 where: bonds (distance) C4'-P energy: -39.051 bonds (distance) P-C4' energy: -32.839 flat angles C4'-P-C4' energy: -32.984 flat angles P-C4'-P energy: -23.034 tors. eta vs tors. theta energy: -51.071 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 243 Temperature: 1.150000 Total energy: -556.169540 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.169540 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.169540 (E_RNA) where: Base-Base interactions energy: -366.090 where: short stacking energy: -163.538 Base-Backbone interact. energy: -2.478 local terms energy: -187.601569 where: bonds (distance) C4'-P energy: -30.843 bonds (distance) P-C4' energy: -38.011 flat angles C4'-P-C4' energy: -40.805 flat angles P-C4'-P energy: -31.487 tors. eta vs tors. theta energy: -46.455 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 243 Temperature: 1.200000 Total energy: -412.996533 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -412.996533 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -412.996533 (E_RNA) where: Base-Base interactions energy: -251.603 where: short stacking energy: -104.854 Base-Backbone interact. energy: -0.962 local terms energy: -160.431005 where: bonds (distance) C4'-P energy: -28.664 bonds (distance) P-C4' energy: -35.769 flat angles C4'-P-C4' energy: -40.171 flat angles P-C4'-P energy: -27.011 tors. eta vs tors. theta energy: -28.816 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 243 Temperature: 1.250000 Total energy: -445.483165 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -445.483165 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -445.483165 (E_RNA) where: Base-Base interactions energy: -279.252 where: short stacking energy: -137.167 Base-Backbone interact. energy: -1.215 local terms energy: -165.015521 where: bonds (distance) C4'-P energy: -39.353 bonds (distance) P-C4' energy: -44.138 flat angles C4'-P-C4' energy: -30.502 flat angles P-C4'-P energy: -13.016 tors. eta vs tors. theta energy: -38.006 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: 9, replica: 9 ===================================== Write number: 243 Temperature: 1.300000 Total energy: -304.299762 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -304.299762 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -304.299762 (E_RNA) where: Base-Base interactions energy: -162.509 where: short stacking energy: -83.269 Base-Backbone interact. energy: -1.192 local terms energy: -140.598970 where: bonds (distance) C4'-P energy: -33.510 bonds (distance) P-C4' energy: -42.467 flat angles C4'-P-C4' energy: -34.953 flat angles P-C4'-P energy: -19.921 tors. eta vs tors. theta energy: -9.748 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: 10 ===================================== Write number: 243 Temperature: 1.350000 Total energy: -197.013145 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -197.013145 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -197.013145 (E_RNA) where: Base-Base interactions energy: -83.916 where: short stacking energy: -53.752 Base-Backbone interact. energy: 2.894 local terms energy: -115.991362 where: bonds (distance) C4'-P energy: -33.552 bonds (distance) P-C4' energy: -30.048 flat angles C4'-P-C4' energy: -36.730 flat angles P-C4'-P energy: -18.848 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: 1, replica: 4 ===================================== Write number: 244 Temperature: 0.900000 Total energy: -715.767909 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -715.767909 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -715.767909 (E_RNA) where: Base-Base interactions energy: -496.034 where: short stacking energy: -207.479 Base-Backbone interact. energy: -1.233 local terms energy: -218.501217 where: bonds (distance) C4'-P energy: -32.933 bonds (distance) P-C4' energy: -40.461 flat angles C4'-P-C4' energy: -46.632 flat angles P-C4'-P energy: -36.431 tors. eta vs tors. theta energy: -62.043 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 244 Temperature: 0.950000 Total energy: -684.491137 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -684.491137 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -684.491137 (E_RNA) where: Base-Base interactions energy: -476.054 where: short stacking energy: -186.937 Base-Backbone interact. energy: -0.608 local terms energy: -207.828906 where: bonds (distance) C4'-P energy: -37.401 bonds (distance) P-C4' energy: -33.192 flat angles C4'-P-C4' energy: -42.863 flat angles P-C4'-P energy: -34.423 tors. eta vs tors. theta energy: -59.950 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: 2 ===================================== Write number: 244 Temperature: 1.000000 Total energy: -654.125577 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -654.125577 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -654.125577 (E_RNA) where: Base-Base interactions energy: -449.958 where: short stacking energy: -180.031 Base-Backbone interact. energy: 1.645 local terms energy: -205.812471 where: bonds (distance) C4'-P energy: -35.044 bonds (distance) P-C4' energy: -34.943 flat angles C4'-P-C4' energy: -44.257 flat angles P-C4'-P energy: -31.015 tors. eta vs tors. theta energy: -60.554 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 244 Temperature: 1.050000 Total energy: -656.404479 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -656.404479 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -656.404479 (E_RNA) where: Base-Base interactions energy: -433.249 where: short stacking energy: -198.955 Base-Backbone interact. energy: -0.505 local terms energy: -222.650728 where: bonds (distance) C4'-P energy: -37.795 bonds (distance) P-C4' energy: -36.646 flat angles C4'-P-C4' energy: -48.212 flat angles P-C4'-P energy: -32.378 tors. eta vs tors. theta energy: -67.619 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: 1 ===================================== Write number: 244 Temperature: 1.100000 Total energy: -570.442849 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.442849 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.442849 (E_RNA) where: Base-Base interactions energy: -379.268 where: short stacking energy: -159.036 Base-Backbone interact. energy: -0.815 local terms energy: -190.360238 where: bonds (distance) C4'-P energy: -39.763 bonds (distance) P-C4' energy: -31.983 flat angles C4'-P-C4' energy: -40.564 flat angles P-C4'-P energy: -32.335 tors. eta vs tors. theta energy: -45.715 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 244 Temperature: 1.150000 Total energy: -552.099436 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.099436 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.099436 (E_RNA) where: Base-Base interactions energy: -370.892 where: short stacking energy: -159.759 Base-Backbone interact. energy: -1.093 local terms energy: -180.113938 where: bonds (distance) C4'-P energy: -28.833 bonds (distance) P-C4' energy: -41.268 flat angles C4'-P-C4' energy: -36.915 flat angles P-C4'-P energy: -29.140 tors. eta vs tors. theta energy: -43.957 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 244 Temperature: 1.200000 Total energy: -428.983075 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -428.983075 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -428.983075 (E_RNA) where: Base-Base interactions energy: -260.904 where: short stacking energy: -131.451 Base-Backbone interact. energy: 1.294 local terms energy: -169.373278 where: bonds (distance) C4'-P energy: -34.004 bonds (distance) P-C4' energy: -35.202 flat angles C4'-P-C4' energy: -44.017 flat angles P-C4'-P energy: -21.506 tors. eta vs tors. theta energy: -34.644 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 244 Temperature: 1.250000 Total energy: -419.955248 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -419.955248 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -419.955248 (E_RNA) where: Base-Base interactions energy: -269.781 where: short stacking energy: -130.405 Base-Backbone interact. energy: -0.450 local terms energy: -149.723779 where: bonds (distance) C4'-P energy: -35.684 bonds (distance) P-C4' energy: -36.895 flat angles C4'-P-C4' energy: -26.224 flat angles P-C4'-P energy: -19.481 tors. eta vs tors. theta energy: -31.440 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 244 Temperature: 1.300000 Total energy: -314.026801 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -314.026801 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -314.026801 (E_RNA) where: Base-Base interactions energy: -192.661 where: short stacking energy: -87.863 Base-Backbone interact. energy: -1.317 local terms energy: -120.048969 where: bonds (distance) C4'-P energy: -27.846 bonds (distance) P-C4' energy: -28.277 flat angles C4'-P-C4' energy: -36.344 flat angles P-C4'-P energy: -16.660 tors. eta vs tors. theta energy: -10.922 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: 10, replica: 10 ===================================== Write number: 244 Temperature: 1.350000 Total energy: -183.099004 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -183.099004 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -183.099004 (E_RNA) where: Base-Base interactions energy: -53.746 where: short stacking energy: -49.861 Base-Backbone interact. energy: 0.276 local terms energy: -129.629204 where: bonds (distance) C4'-P energy: -36.373 bonds (distance) P-C4' energy: -40.493 flat angles C4'-P-C4' energy: -37.647 flat angles P-C4'-P energy: -21.616 tors. eta vs tors. theta energy: 6.500 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: 4 ===================================== Write number: 245 Temperature: 0.900000 Total energy: -719.422155 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -719.422155 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -719.422155 (E_RNA) where: Base-Base interactions energy: -495.072 where: short stacking energy: -191.078 Base-Backbone interact. energy: -1.620 local terms energy: -222.730134 where: bonds (distance) C4'-P energy: -39.780 bonds (distance) P-C4' energy: -39.615 flat angles C4'-P-C4' energy: -44.739 flat angles P-C4'-P energy: -38.698 tors. eta vs tors. theta energy: -59.897 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 245 Temperature: 0.950000 Total energy: -694.222262 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -694.222262 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -694.222262 (E_RNA) where: Base-Base interactions energy: -482.950 where: short stacking energy: -190.395 Base-Backbone interact. energy: -0.770 local terms energy: -210.501856 where: bonds (distance) C4'-P energy: -41.117 bonds (distance) P-C4' energy: -41.687 flat angles C4'-P-C4' energy: -42.757 flat angles P-C4'-P energy: -35.138 tors. eta vs tors. theta energy: -49.804 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 245 Temperature: 1.000000 Total energy: -640.026666 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -640.026666 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -640.026666 (E_RNA) where: Base-Base interactions energy: -420.123 where: short stacking energy: -191.472 Base-Backbone interact. energy: -0.180 local terms energy: -219.724053 where: bonds (distance) C4'-P energy: -41.506 bonds (distance) P-C4' energy: -41.864 flat angles C4'-P-C4' energy: -45.275 flat angles P-C4'-P energy: -31.287 tors. eta vs tors. theta energy: -59.792 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: 4, replica: 7 ===================================== Write number: 245 Temperature: 1.050000 Total energy: -630.586884 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -630.586884 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -630.586884 (E_RNA) where: Base-Base interactions energy: -419.259 where: short stacking energy: -186.843 Base-Backbone interact. energy: -0.330 local terms energy: -210.997200 where: bonds (distance) C4'-P energy: -31.294 bonds (distance) P-C4' energy: -42.905 flat angles C4'-P-C4' energy: -42.905 flat angles P-C4'-P energy: -33.633 tors. eta vs tors. theta energy: -60.260 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 245 Temperature: 1.100000 Total energy: -558.687268 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.687268 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.687268 (E_RNA) where: Base-Base interactions energy: -387.474 where: short stacking energy: -150.491 Base-Backbone interact. energy: 1.279 local terms energy: -172.491846 where: bonds (distance) C4'-P energy: -31.758 bonds (distance) P-C4' energy: -40.342 flat angles C4'-P-C4' energy: -34.176 flat angles P-C4'-P energy: -23.643 tors. eta vs tors. theta energy: -42.573 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 245 Temperature: 1.150000 Total energy: -544.265928 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.265928 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.265928 (E_RNA) where: Base-Base interactions energy: -368.955 where: short stacking energy: -166.504 Base-Backbone interact. energy: -0.371 local terms energy: -174.939379 where: bonds (distance) C4'-P energy: -36.916 bonds (distance) P-C4' energy: -37.493 flat angles C4'-P-C4' energy: -33.814 flat angles P-C4'-P energy: -17.788 tors. eta vs tors. theta energy: -48.928 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: 7, replica: 5 ===================================== Write number: 245 Temperature: 1.200000 Total energy: -395.547996 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -395.547996 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -395.547996 (E_RNA) where: Base-Base interactions energy: -247.784 where: short stacking energy: -132.900 Base-Backbone interact. energy: 0.219 local terms energy: -147.982727 where: bonds (distance) C4'-P energy: -31.929 bonds (distance) P-C4' energy: -36.111 flat angles C4'-P-C4' energy: -31.448 flat angles P-C4'-P energy: -17.137 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: 8, replica: 6 ===================================== Write number: 245 Temperature: 1.250000 Total energy: -409.206103 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -409.206103 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -409.206103 (E_RNA) where: Base-Base interactions energy: -283.647 where: short stacking energy: -122.390 Base-Backbone interact. energy: 1.601 local terms energy: -127.159320 where: bonds (distance) C4'-P energy: -28.579 bonds (distance) P-C4' energy: -29.107 flat angles C4'-P-C4' energy: -33.323 flat angles P-C4'-P energy: -14.260 tors. eta vs tors. theta energy: -21.892 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 245 Temperature: 1.300000 Total energy: -310.844376 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -310.844376 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -310.844376 (E_RNA) where: Base-Base interactions energy: -160.581 where: short stacking energy: -79.856 Base-Backbone interact. energy: -0.865 local terms energy: -149.398448 where: bonds (distance) C4'-P energy: -37.272 bonds (distance) P-C4' energy: -40.693 flat angles C4'-P-C4' energy: -34.694 flat angles P-C4'-P energy: -19.726 tors. eta vs tors. theta energy: -17.014 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: 10, replica: 10 ===================================== Write number: 245 Temperature: 1.350000 Total energy: -198.674485 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -198.674485 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -198.674485 (E_RNA) where: Base-Base interactions energy: -83.585 where: short stacking energy: -59.782 Base-Backbone interact. energy: 0.019 local terms energy: -115.108900 where: bonds (distance) C4'-P energy: -34.268 bonds (distance) P-C4' energy: -29.997 flat angles C4'-P-C4' energy: -32.894 flat angles P-C4'-P energy: -16.165 tors. eta vs tors. theta energy: -1.784 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 246 Temperature: 0.900000 Total energy: -724.306335 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -724.306335 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -724.306335 (E_RNA) where: Base-Base interactions energy: -510.647 where: short stacking energy: -196.937 Base-Backbone interact. energy: -0.493 local terms energy: -213.166392 where: bonds (distance) C4'-P energy: -37.911 bonds (distance) P-C4' energy: -40.630 flat angles C4'-P-C4' energy: -44.692 flat angles P-C4'-P energy: -32.277 tors. eta vs tors. theta energy: -57.656 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: 2, replica: 3 ===================================== Write number: 246 Temperature: 0.950000 Total energy: -677.545183 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -677.545183 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -677.545183 (E_RNA) where: Base-Base interactions energy: -469.939 where: short stacking energy: -183.633 Base-Backbone interact. energy: -0.675 local terms energy: -206.931212 where: bonds (distance) C4'-P energy: -40.704 bonds (distance) P-C4' energy: -39.535 flat angles C4'-P-C4' energy: -42.159 flat angles P-C4'-P energy: -32.396 tors. eta vs tors. theta energy: -52.137 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 246 Temperature: 1.000000 Total energy: -666.236666 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -666.236666 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -666.236666 (E_RNA) where: Base-Base interactions energy: -445.686 where: short stacking energy: -195.873 Base-Backbone interact. energy: -0.158 local terms energy: -220.392696 where: bonds (distance) C4'-P energy: -38.721 bonds (distance) P-C4' energy: -39.350 flat angles C4'-P-C4' energy: -40.415 flat angles P-C4'-P energy: -32.691 tors. eta vs tors. theta energy: -69.216 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 246 Temperature: 1.050000 Total energy: -635.602462 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -635.602462 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -635.602462 (E_RNA) where: Base-Base interactions energy: -438.126 where: short stacking energy: -190.332 Base-Backbone interact. energy: -0.422 local terms energy: -197.054181 where: bonds (distance) C4'-P energy: -36.181 bonds (distance) P-C4' energy: -40.111 flat angles C4'-P-C4' energy: -39.248 flat angles P-C4'-P energy: -28.178 tors. eta vs tors. theta energy: -53.335 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 246 Temperature: 1.100000 Total energy: -619.645918 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -619.645918 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -619.645918 (E_RNA) where: Base-Base interactions energy: -420.620 where: short stacking energy: -201.724 Base-Backbone interact. energy: -1.423 local terms energy: -197.603612 where: bonds (distance) C4'-P energy: -36.087 bonds (distance) P-C4' energy: -37.229 flat angles C4'-P-C4' energy: -40.282 flat angles P-C4'-P energy: -24.873 tors. eta vs tors. theta energy: -59.133 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 246 Temperature: 1.150000 Total energy: -541.896576 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.896576 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.896576 (E_RNA) where: Base-Base interactions energy: -360.149 where: short stacking energy: -169.600 Base-Backbone interact. energy: -0.181 local terms energy: -181.566503 where: bonds (distance) C4'-P energy: -33.864 bonds (distance) P-C4' energy: -36.819 flat angles C4'-P-C4' energy: -42.395 flat angles P-C4'-P energy: -24.917 tors. eta vs tors. theta energy: -43.572 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 246 Temperature: 1.200000 Total energy: -449.413706 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -449.413706 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -449.413706 (E_RNA) where: Base-Base interactions energy: -285.179 where: short stacking energy: -133.464 Base-Backbone interact. energy: 1.159 local terms energy: -165.394311 where: bonds (distance) C4'-P energy: -36.352 bonds (distance) P-C4' energy: -34.651 flat angles C4'-P-C4' energy: -43.349 flat angles P-C4'-P energy: -21.432 tors. eta vs tors. theta energy: -29.610 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: 8, replica: 5 ===================================== Write number: 246 Temperature: 1.250000 Total energy: -395.060016 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -395.060016 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -395.060016 (E_RNA) where: Base-Base interactions energy: -241.740 where: short stacking energy: -112.736 Base-Backbone interact. energy: 1.416 local terms energy: -154.735801 where: bonds (distance) C4'-P energy: -22.641 bonds (distance) P-C4' energy: -46.807 flat angles C4'-P-C4' energy: -37.511 flat angles P-C4'-P energy: -25.244 tors. eta vs tors. theta energy: -22.532 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: 9, replica: 9 ===================================== Write number: 246 Temperature: 1.300000 Total energy: -373.913553 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -373.913553 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -373.913553 (E_RNA) where: Base-Base interactions energy: -225.326 where: short stacking energy: -103.722 Base-Backbone interact. energy: 0.155 local terms energy: -148.743462 where: bonds (distance) C4'-P energy: -28.337 bonds (distance) P-C4' energy: -37.955 flat angles C4'-P-C4' energy: -40.466 flat angles P-C4'-P energy: -20.502 tors. eta vs tors. theta energy: -21.482 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 246 Temperature: 1.350000 Total energy: -199.422166 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -199.422166 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -199.422166 (E_RNA) where: Base-Base interactions energy: -84.086 where: short stacking energy: -69.890 Base-Backbone interact. energy: -1.230 local terms energy: -114.106546 where: bonds (distance) C4'-P energy: -35.623 bonds (distance) P-C4' energy: -29.525 flat angles C4'-P-C4' energy: -32.524 flat angles P-C4'-P energy: -15.353 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: 1, replica: 4 ===================================== Write number: 247 Temperature: 0.900000 Total energy: -720.373819 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -720.373819 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -720.373819 (E_RNA) where: Base-Base interactions energy: -500.874 where: short stacking energy: -197.522 Base-Backbone interact. energy: -1.475 local terms energy: -218.025555 where: bonds (distance) C4'-P energy: -30.378 bonds (distance) P-C4' energy: -48.776 flat angles C4'-P-C4' energy: -46.546 flat angles P-C4'-P energy: -31.223 tors. eta vs tors. theta energy: -61.101 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: 2, replica: 3 ===================================== Write number: 247 Temperature: 0.950000 Total energy: -681.667325 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -681.667325 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -681.667325 (E_RNA) where: Base-Base interactions energy: -467.588 where: short stacking energy: -189.369 Base-Backbone interact. energy: -1.057 local terms energy: -213.022548 where: bonds (distance) C4'-P energy: -38.852 bonds (distance) P-C4' energy: -36.744 flat angles C4'-P-C4' energy: -44.494 flat angles P-C4'-P energy: -33.787 tors. eta vs tors. theta energy: -59.145 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 247 Temperature: 1.000000 Total energy: -671.520574 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -671.520574 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -671.520574 (E_RNA) where: Base-Base interactions energy: -448.779 where: short stacking energy: -194.949 Base-Backbone interact. energy: -0.235 local terms energy: -222.506954 where: bonds (distance) C4'-P energy: -45.363 bonds (distance) P-C4' energy: -42.634 flat angles C4'-P-C4' energy: -43.938 flat angles P-C4'-P energy: -29.206 tors. eta vs tors. theta energy: -61.365 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 247 Temperature: 1.050000 Total energy: -651.037774 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -651.037774 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -651.037774 (E_RNA) where: Base-Base interactions energy: -441.471 where: short stacking energy: -191.277 Base-Backbone interact. energy: -0.706 local terms energy: -208.861043 where: bonds (distance) C4'-P energy: -35.576 bonds (distance) P-C4' energy: -47.367 flat angles C4'-P-C4' energy: -40.804 flat angles P-C4'-P energy: -23.795 tors. eta vs tors. theta energy: -61.320 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: 5, replica: 8 ===================================== Write number: 247 Temperature: 1.100000 Total energy: -584.730788 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.730788 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.730788 (E_RNA) where: Base-Base interactions energy: -394.325 where: short stacking energy: -168.069 Base-Backbone interact. energy: 0.702 local terms energy: -191.107980 where: bonds (distance) C4'-P energy: -38.455 bonds (distance) P-C4' energy: -34.559 flat angles C4'-P-C4' energy: -34.669 flat angles P-C4'-P energy: -30.852 tors. eta vs tors. theta energy: -52.574 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 247 Temperature: 1.150000 Total energy: -558.604712 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.604712 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.604712 (E_RNA) where: Base-Base interactions energy: -399.161 where: short stacking energy: -168.126 Base-Backbone interact. energy: -0.178 local terms energy: -159.264904 where: bonds (distance) C4'-P energy: -24.430 bonds (distance) P-C4' energy: -32.412 flat angles C4'-P-C4' energy: -40.173 flat angles P-C4'-P energy: -17.519 tors. eta vs tors. theta energy: -44.731 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 247 Temperature: 1.200000 Total energy: -409.642124 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -409.642124 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -409.642124 (E_RNA) where: Base-Base interactions energy: -270.695 where: short stacking energy: -122.193 Base-Backbone interact. energy: -0.800 local terms energy: -138.147156 where: bonds (distance) C4'-P energy: -37.944 bonds (distance) P-C4' energy: -30.967 flat angles C4'-P-C4' energy: -20.637 flat angles P-C4'-P energy: -22.613 tors. eta vs tors. theta energy: -25.986 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 247 Temperature: 1.250000 Total energy: -382.674155 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -382.674155 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -382.674155 (E_RNA) where: Base-Base interactions energy: -248.427 where: short stacking energy: -100.702 Base-Backbone interact. energy: -1.204 local terms energy: -133.043441 where: bonds (distance) C4'-P energy: -32.372 bonds (distance) P-C4' energy: -32.202 flat angles C4'-P-C4' energy: -28.549 flat angles P-C4'-P energy: -22.705 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: 9, replica: 9 ===================================== Write number: 247 Temperature: 1.300000 Total energy: -385.971578 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -385.971578 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -385.971578 (E_RNA) where: Base-Base interactions energy: -245.293 where: short stacking energy: -119.637 Base-Backbone interact. energy: -0.633 local terms energy: -140.044989 where: bonds (distance) C4'-P energy: -30.443 bonds (distance) P-C4' energy: -29.075 flat angles C4'-P-C4' energy: -35.505 flat angles P-C4'-P energy: -27.884 tors. eta vs tors. theta energy: -17.138 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: 10 ===================================== Write number: 247 Temperature: 1.350000 Total energy: -191.523587 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -191.523587 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -191.523587 (E_RNA) where: Base-Base interactions energy: -73.584 where: short stacking energy: -53.004 Base-Backbone interact. energy: 1.025 local terms energy: -118.964272 where: bonds (distance) C4'-P energy: -36.503 bonds (distance) P-C4' energy: -38.446 flat angles C4'-P-C4' energy: -25.313 flat angles P-C4'-P energy: -18.205 tors. eta vs tors. theta energy: -0.498 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 248 Temperature: 0.900000 Total energy: -720.389098 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -720.389098 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -720.389098 (E_RNA) where: Base-Base interactions energy: -501.532 where: short stacking energy: -188.436 Base-Backbone interact. energy: -0.793 local terms energy: -218.064316 where: bonds (distance) C4'-P energy: -41.225 bonds (distance) P-C4' energy: -40.729 flat angles C4'-P-C4' energy: -46.736 flat angles P-C4'-P energy: -34.856 tors. eta vs tors. theta energy: -54.517 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: 3 ===================================== Write number: 248 Temperature: 0.950000 Total energy: -669.834646 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -669.834646 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -669.834646 (E_RNA) where: Base-Base interactions energy: -465.229 where: short stacking energy: -186.592 Base-Backbone interact. energy: -1.908 local terms energy: -202.697512 where: bonds (distance) C4'-P energy: -36.562 bonds (distance) P-C4' energy: -36.978 flat angles C4'-P-C4' energy: -41.523 flat angles P-C4'-P energy: -32.293 tors. eta vs tors. theta energy: -55.342 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: 7 ===================================== Write number: 248 Temperature: 1.000000 Total energy: -673.330617 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -673.330617 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -673.330617 (E_RNA) where: Base-Base interactions energy: -462.304 where: short stacking energy: -210.039 Base-Backbone interact. energy: -0.347 local terms energy: -210.678643 where: bonds (distance) C4'-P energy: -38.853 bonds (distance) P-C4' energy: -38.208 flat angles C4'-P-C4' energy: -43.946 flat angles P-C4'-P energy: -25.364 tors. eta vs tors. theta energy: -64.307 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: 2 ===================================== Write number: 248 Temperature: 1.050000 Total energy: -628.132408 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -628.132408 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -628.132408 (E_RNA) where: Base-Base interactions energy: -439.077 where: short stacking energy: -182.973 Base-Backbone interact. energy: -0.280 local terms energy: -188.775268 where: bonds (distance) C4'-P energy: -26.685 bonds (distance) P-C4' energy: -36.962 flat angles C4'-P-C4' energy: -45.165 flat angles P-C4'-P energy: -19.898 tors. eta vs tors. theta energy: -60.067 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: 5, replica: 1 ===================================== Write number: 248 Temperature: 1.100000 Total energy: -575.760538 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.760538 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.760538 (E_RNA) where: Base-Base interactions energy: -395.180 where: short stacking energy: -170.751 Base-Backbone interact. energy: -1.428 local terms energy: -179.153047 where: bonds (distance) C4'-P energy: -34.609 bonds (distance) P-C4' energy: -42.288 flat angles C4'-P-C4' energy: -33.626 flat angles P-C4'-P energy: -21.015 tors. eta vs tors. theta energy: -47.615 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: 8 ===================================== Write number: 248 Temperature: 1.150000 Total energy: -588.212442 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.212442 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.212442 (E_RNA) where: Base-Base interactions energy: -392.060 where: short stacking energy: -173.650 Base-Backbone interact. energy: -0.995 local terms energy: -195.157514 where: bonds (distance) C4'-P energy: -35.331 bonds (distance) P-C4' energy: -39.588 flat angles C4'-P-C4' energy: -46.373 flat angles P-C4'-P energy: -23.484 tors. eta vs tors. theta energy: -50.383 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 248 Temperature: 1.200000 Total energy: -435.182659 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -435.182659 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -435.182659 (E_RNA) where: Base-Base interactions energy: -268.254 where: short stacking energy: -121.590 Base-Backbone interact. energy: 0.259 local terms energy: -167.187256 where: bonds (distance) C4'-P energy: -31.443 bonds (distance) P-C4' energy: -43.531 flat angles C4'-P-C4' energy: -32.685 flat angles P-C4'-P energy: -25.830 tors. eta vs tors. theta energy: -33.699 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: 5 ===================================== Write number: 248 Temperature: 1.250000 Total energy: -387.788638 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -387.788638 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -387.788638 (E_RNA) where: Base-Base interactions energy: -224.441 where: short stacking energy: -110.933 Base-Backbone interact. energy: -0.965 local terms energy: -162.382781 where: bonds (distance) C4'-P energy: -36.623 bonds (distance) P-C4' energy: -45.023 flat angles C4'-P-C4' energy: -34.745 flat angles P-C4'-P energy: -23.196 tors. eta vs tors. theta energy: -22.796 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: 9 ===================================== Write number: 248 Temperature: 1.300000 Total energy: -391.827799 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -391.827799 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -391.827799 (E_RNA) where: Base-Base interactions energy: -246.668 where: short stacking energy: -126.005 Base-Backbone interact. energy: -1.649 local terms energy: -143.510460 where: bonds (distance) C4'-P energy: -30.918 bonds (distance) P-C4' energy: -34.244 flat angles C4'-P-C4' energy: -39.768 flat angles P-C4'-P energy: -17.791 tors. eta vs tors. theta energy: -20.789 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 248 Temperature: 1.350000 Total energy: -188.197022 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -188.197022 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -188.197022 (E_RNA) where: Base-Base interactions energy: -59.637 where: short stacking energy: -46.302 Base-Backbone interact. energy: -0.230 local terms energy: -128.330205 where: bonds (distance) C4'-P energy: -41.786 bonds (distance) P-C4' energy: -38.881 flat angles C4'-P-C4' energy: -33.957 flat angles P-C4'-P energy: -15.795 tors. eta vs tors. theta energy: 2.089 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: 249 Temperature: 0.900000 Total energy: -725.096707 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -725.096707 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -725.096707 (E_RNA) where: Base-Base interactions energy: -504.760 where: short stacking energy: -201.799 Base-Backbone interact. energy: -2.153 local terms energy: -218.183489 where: bonds (distance) C4'-P energy: -40.971 bonds (distance) P-C4' energy: -44.834 flat angles C4'-P-C4' energy: -45.793 flat angles P-C4'-P energy: -25.153 tors. eta vs tors. theta energy: -61.433 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 249 Temperature: 0.950000 Total energy: -675.973349 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -675.973349 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -675.973349 (E_RNA) where: Base-Base interactions energy: -463.651 where: short stacking energy: -202.908 Base-Backbone interact. energy: -1.138 local terms energy: -211.183769 where: bonds (distance) C4'-P energy: -31.437 bonds (distance) P-C4' energy: -37.610 flat angles C4'-P-C4' energy: -48.518 flat angles P-C4'-P energy: -30.187 tors. eta vs tors. theta energy: -63.431 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: 3 ===================================== Write number: 249 Temperature: 1.000000 Total energy: -653.381443 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -653.381443 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -653.381443 (E_RNA) where: Base-Base interactions energy: -451.185 where: short stacking energy: -177.342 Base-Backbone interact. energy: -0.538 local terms energy: -201.658783 where: bonds (distance) C4'-P energy: -35.878 bonds (distance) P-C4' energy: -38.293 flat angles C4'-P-C4' energy: -48.288 flat angles P-C4'-P energy: -25.366 tors. eta vs tors. theta energy: -53.834 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: 4, replica: 2 ===================================== Write number: 249 Temperature: 1.050000 Total energy: -633.315253 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -633.315253 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -633.315253 (E_RNA) where: Base-Base interactions energy: -428.358 where: short stacking energy: -172.735 Base-Backbone interact. energy: -1.445 local terms energy: -203.512109 where: bonds (distance) C4'-P energy: -36.810 bonds (distance) P-C4' energy: -41.484 flat angles C4'-P-C4' energy: -38.712 flat angles P-C4'-P energy: -26.679 tors. eta vs tors. theta energy: -59.826 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: 1 ===================================== Write number: 249 Temperature: 1.100000 Total energy: -570.822188 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.822188 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.822188 (E_RNA) where: Base-Base interactions energy: -387.420 where: short stacking energy: -164.733 Base-Backbone interact. energy: 0.439 local terms energy: -183.841891 where: bonds (distance) C4'-P energy: -35.201 bonds (distance) P-C4' energy: -38.529 flat angles C4'-P-C4' energy: -39.364 flat angles P-C4'-P energy: -25.855 tors. eta vs tors. theta energy: -44.893 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: 6, replica: 8 ===================================== Write number: 249 Temperature: 1.150000 Total energy: -584.007407 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.007407 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.007407 (E_RNA) where: Base-Base interactions energy: -377.475 where: short stacking energy: -180.200 Base-Backbone interact. energy: -0.190 local terms energy: -206.342264 where: bonds (distance) C4'-P energy: -40.078 bonds (distance) P-C4' energy: -44.322 flat angles C4'-P-C4' energy: -48.351 flat angles P-C4'-P energy: -20.793 tors. eta vs tors. theta energy: -52.798 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 249 Temperature: 1.200000 Total energy: -443.519197 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -443.519197 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -443.519197 (E_RNA) where: Base-Base interactions energy: -280.894 where: short stacking energy: -135.685 Base-Backbone interact. energy: -0.227 local terms energy: -162.397966 where: bonds (distance) C4'-P energy: -40.988 bonds (distance) P-C4' energy: -28.412 flat angles C4'-P-C4' energy: -33.548 flat angles P-C4'-P energy: -26.487 tors. eta vs tors. theta energy: -32.964 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 249 Temperature: 1.250000 Total energy: -417.576793 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -417.576793 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -417.576793 (E_RNA) where: Base-Base interactions energy: -263.211 where: short stacking energy: -120.559 Base-Backbone interact. energy: 1.596 local terms energy: -155.962267 where: bonds (distance) C4'-P energy: -32.204 bonds (distance) P-C4' energy: -31.848 flat angles C4'-P-C4' energy: -40.986 flat angles P-C4'-P energy: -23.925 tors. eta vs tors. theta energy: -26.999 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 249 Temperature: 1.300000 Total energy: -357.372779 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -357.372779 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -357.372779 (E_RNA) where: Base-Base interactions energy: -210.568 where: short stacking energy: -98.676 Base-Backbone interact. energy: -1.744 local terms energy: -145.060673 where: bonds (distance) C4'-P energy: -34.924 bonds (distance) P-C4' energy: -26.136 flat angles C4'-P-C4' energy: -40.004 flat angles P-C4'-P energy: -29.944 tors. eta vs tors. theta energy: -14.053 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 249 Temperature: 1.350000 Total energy: -173.579719 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -173.579719 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -173.579719 (E_RNA) where: Base-Base interactions energy: -56.945 where: short stacking energy: -53.412 Base-Backbone interact. energy: -0.863 local terms energy: -115.771283 where: bonds (distance) C4'-P energy: -31.028 bonds (distance) P-C4' energy: -32.898 flat angles C4'-P-C4' energy: -32.767 flat angles P-C4'-P energy: -13.265 tors. eta vs tors. theta energy: -5.814 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 250 Temperature: 0.900000 Total energy: -703.628935 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -703.628935 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -703.628935 (E_RNA) where: Base-Base interactions energy: -494.006 where: short stacking energy: -190.506 Base-Backbone interact. energy: -0.555 local terms energy: -209.067974 where: bonds (distance) C4'-P energy: -37.841 bonds (distance) P-C4' energy: -43.428 flat angles C4'-P-C4' energy: -44.438 flat angles P-C4'-P energy: -28.490 tors. eta vs tors. theta energy: -54.871 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: 7 ===================================== Write number: 250 Temperature: 0.950000 Total energy: -684.025486 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -684.025486 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -684.025486 (E_RNA) where: Base-Base interactions energy: -455.910 where: short stacking energy: -215.923 Base-Backbone interact. energy: -0.135 local terms energy: -227.979950 where: bonds (distance) C4'-P energy: -36.948 bonds (distance) P-C4' energy: -41.250 flat angles C4'-P-C4' energy: -51.869 flat angles P-C4'-P energy: -33.617 tors. eta vs tors. theta energy: -64.296 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 250 Temperature: 1.000000 Total energy: -656.760277 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -656.760277 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -656.760277 (E_RNA) where: Base-Base interactions energy: -453.577 where: short stacking energy: -194.340 Base-Backbone interact. energy: -1.017 local terms energy: -202.166028 where: bonds (distance) C4'-P energy: -43.490 bonds (distance) P-C4' energy: -37.614 flat angles C4'-P-C4' energy: -45.151 flat angles P-C4'-P energy: -29.107 tors. eta vs tors. theta energy: -46.804 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 250 Temperature: 1.050000 Total energy: -632.263784 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -632.263784 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -632.263784 (E_RNA) where: Base-Base interactions energy: -430.624 where: short stacking energy: -182.512 Base-Backbone interact. energy: 2.977 local terms energy: -204.616742 where: bonds (distance) C4'-P energy: -32.844 bonds (distance) P-C4' energy: -39.104 flat angles C4'-P-C4' energy: -45.636 flat angles P-C4'-P energy: -31.021 tors. eta vs tors. theta energy: -56.012 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: 5, replica: 8 ===================================== Write number: 250 Temperature: 1.100000 Total energy: -608.549407 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.549407 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.549407 (E_RNA) where: Base-Base interactions energy: -398.977 where: short stacking energy: -179.738 Base-Backbone interact. energy: -0.057 local terms energy: -209.515500 where: bonds (distance) C4'-P energy: -41.638 bonds (distance) P-C4' energy: -39.668 flat angles C4'-P-C4' energy: -48.453 flat angles P-C4'-P energy: -28.368 tors. eta vs tors. theta energy: -51.388 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 250 Temperature: 1.150000 Total energy: -565.506038 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.506038 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.506038 (E_RNA) where: Base-Base interactions energy: -381.688 where: short stacking energy: -162.641 Base-Backbone interact. energy: -0.209 local terms energy: -183.609530 where: bonds (distance) C4'-P energy: -36.671 bonds (distance) P-C4' energy: -49.396 flat angles C4'-P-C4' energy: -41.944 flat angles P-C4'-P energy: -20.703 tors. eta vs tors. theta energy: -34.895 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: 7, replica: 6 ===================================== Write number: 250 Temperature: 1.200000 Total energy: -433.606477 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -433.606477 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -433.606477 (E_RNA) where: Base-Base interactions energy: -265.744 where: short stacking energy: -126.517 Base-Backbone interact. energy: -1.272 local terms energy: -166.589943 where: bonds (distance) C4'-P energy: -33.818 bonds (distance) P-C4' energy: -39.686 flat angles C4'-P-C4' energy: -34.215 flat angles P-C4'-P energy: -29.052 tors. eta vs tors. theta energy: -29.818 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: 9 ===================================== Write number: 250 Temperature: 1.250000 Total energy: -381.878925 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -381.878925 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -381.878925 (E_RNA) where: Base-Base interactions energy: -235.505 where: short stacking energy: -115.089 Base-Backbone interact. energy: 0.135 local terms energy: -146.508680 where: bonds (distance) C4'-P energy: -31.883 bonds (distance) P-C4' energy: -35.936 flat angles C4'-P-C4' energy: -35.902 flat angles P-C4'-P energy: -15.306 tors. eta vs tors. theta energy: -27.482 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: 9, replica: 5 ===================================== Write number: 250 Temperature: 1.300000 Total energy: -352.179854 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -352.179854 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -352.179854 (E_RNA) where: Base-Base interactions energy: -214.152 where: short stacking energy: -107.808 Base-Backbone interact. energy: -0.770 local terms energy: -137.257909 where: bonds (distance) C4'-P energy: -31.879 bonds (distance) P-C4' energy: -42.798 flat angles C4'-P-C4' energy: -22.567 flat angles P-C4'-P energy: -22.091 tors. eta vs tors. theta energy: -17.923 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 250 Temperature: 1.350000 Total energy: -192.419200 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -192.419200 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -192.419200 (E_RNA) where: Base-Base interactions energy: -81.644 where: short stacking energy: -61.676 Base-Backbone interact. energy: 0.229 local terms energy: -111.004592 where: bonds (distance) C4'-P energy: -31.351 bonds (distance) P-C4' energy: -30.001 flat angles C4'-P-C4' energy: -32.119 flat angles P-C4'-P energy: -22.747 tors. eta vs tors. theta energy: 5.214 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: 4 ===================================== Write number: 251 Temperature: 0.900000 Total energy: -697.435193 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -697.435193 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -697.435193 (E_RNA) where: Base-Base interactions energy: -483.207 where: short stacking energy: -200.975 Base-Backbone interact. energy: -1.024 local terms energy: -213.204988 where: bonds (distance) C4'-P energy: -36.902 bonds (distance) P-C4' energy: -42.921 flat angles C4'-P-C4' energy: -45.156 flat angles P-C4'-P energy: -26.474 tors. eta vs tors. theta energy: -61.751 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 251 Temperature: 0.950000 Total energy: -703.964057 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -703.964057 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -703.964057 (E_RNA) where: Base-Base interactions energy: -480.715 where: short stacking energy: -199.236 Base-Backbone interact. energy: -1.531 local terms energy: -221.717636 where: bonds (distance) C4'-P energy: -46.012 bonds (distance) P-C4' energy: -43.513 flat angles C4'-P-C4' energy: -43.002 flat angles P-C4'-P energy: -30.390 tors. eta vs tors. theta energy: -58.801 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 251 Temperature: 1.000000 Total energy: -666.226195 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -666.226195 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -666.226195 (E_RNA) where: Base-Base interactions energy: -440.631 where: short stacking energy: -194.817 Base-Backbone interact. energy: -0.265 local terms energy: -225.329910 where: bonds (distance) C4'-P energy: -41.197 bonds (distance) P-C4' energy: -45.812 flat angles C4'-P-C4' energy: -46.623 flat angles P-C4'-P energy: -30.927 tors. eta vs tors. theta energy: -60.771 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 251 Temperature: 1.050000 Total energy: -638.685921 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -638.685921 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -638.685921 (E_RNA) where: Base-Base interactions energy: -435.638 where: short stacking energy: -188.419 Base-Backbone interact. energy: -1.277 local terms energy: -201.770787 where: bonds (distance) C4'-P energy: -39.523 bonds (distance) P-C4' energy: -33.838 flat angles C4'-P-C4' energy: -37.593 flat angles P-C4'-P energy: -27.380 tors. eta vs tors. theta energy: -63.436 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: 8 ===================================== Write number: 251 Temperature: 1.100000 Total energy: -570.985414 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.985414 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.985414 (E_RNA) where: Base-Base interactions energy: -398.153 where: short stacking energy: -168.783 Base-Backbone interact. energy: 3.584 local terms energy: -176.416505 where: bonds (distance) C4'-P energy: -32.413 bonds (distance) P-C4' energy: -32.547 flat angles C4'-P-C4' energy: -36.649 flat angles P-C4'-P energy: -31.861 tors. eta vs tors. theta energy: -42.946 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: 1 ===================================== Write number: 251 Temperature: 1.150000 Total energy: -561.396073 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.396073 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.396073 (E_RNA) where: Base-Base interactions energy: -365.158 where: short stacking energy: -173.930 Base-Backbone interact. energy: -0.432 local terms energy: -195.805249 where: bonds (distance) C4'-P energy: -37.239 bonds (distance) P-C4' energy: -34.496 flat angles C4'-P-C4' energy: -44.496 flat angles P-C4'-P energy: -27.830 tors. eta vs tors. theta energy: -51.745 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 251 Temperature: 1.200000 Total energy: -433.323250 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -433.323250 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -433.323250 (E_RNA) where: Base-Base interactions energy: -273.896 where: short stacking energy: -136.905 Base-Backbone interact. energy: -0.092 local terms energy: -159.335277 where: bonds (distance) C4'-P energy: -29.262 bonds (distance) P-C4' energy: -37.595 flat angles C4'-P-C4' energy: -35.966 flat angles P-C4'-P energy: -22.818 tors. eta vs tors. theta energy: -33.695 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: 5 ===================================== Write number: 251 Temperature: 1.250000 Total energy: -365.476495 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -365.476495 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -365.476495 (E_RNA) where: Base-Base interactions energy: -224.083 where: short stacking energy: -103.123 Base-Backbone interact. energy: -0.609 local terms energy: -140.784934 where: bonds (distance) C4'-P energy: -42.021 bonds (distance) P-C4' energy: -29.153 flat angles C4'-P-C4' energy: -25.802 flat angles P-C4'-P energy: -18.952 tors. eta vs tors. theta energy: -24.857 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: 9, replica: 9 ===================================== Write number: 251 Temperature: 1.300000 Total energy: -342.015219 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -342.015219 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -342.015219 (E_RNA) where: Base-Base interactions energy: -192.764 where: short stacking energy: -96.224 Base-Backbone interact. energy: -0.929 local terms energy: -148.321828 where: bonds (distance) C4'-P energy: -37.490 bonds (distance) P-C4' energy: -38.417 flat angles C4'-P-C4' energy: -31.142 flat angles P-C4'-P energy: -24.473 tors. eta vs tors. theta energy: -16.799 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 251 Temperature: 1.350000 Total energy: -186.266922 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -186.266922 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -186.266922 (E_RNA) where: Base-Base interactions energy: -83.629 where: short stacking energy: -56.346 Base-Backbone interact. energy: -0.438 local terms energy: -102.199749 where: bonds (distance) C4'-P energy: -22.842 bonds (distance) P-C4' energy: -36.960 flat angles C4'-P-C4' energy: -21.759 flat angles P-C4'-P energy: -24.159 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: 3 ===================================== Write number: 252 Temperature: 0.900000 Total energy: -687.951437 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -687.951437 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -687.951437 (E_RNA) where: Base-Base interactions energy: -471.573 where: short stacking energy: -191.066 Base-Backbone interact. energy: 0.713 local terms energy: -217.091662 where: bonds (distance) C4'-P energy: -38.253 bonds (distance) P-C4' energy: -45.491 flat angles C4'-P-C4' energy: -42.883 flat angles P-C4'-P energy: -30.529 tors. eta vs tors. theta energy: -59.936 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 252 Temperature: 0.950000 Total energy: -674.812825 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -674.812825 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -674.812825 (E_RNA) where: Base-Base interactions energy: -472.670 where: short stacking energy: -189.529 Base-Backbone interact. energy: -1.481 local terms energy: -200.662460 where: bonds (distance) C4'-P energy: -30.581 bonds (distance) P-C4' energy: -39.938 flat angles C4'-P-C4' energy: -42.315 flat angles P-C4'-P energy: -28.667 tors. eta vs tors. theta energy: -59.162 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: 7 ===================================== Write number: 252 Temperature: 1.000000 Total energy: -662.322864 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -662.322864 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -662.322864 (E_RNA) where: Base-Base interactions energy: -445.742 where: short stacking energy: -184.820 Base-Backbone interact. energy: -0.456 local terms energy: -216.124842 where: bonds (distance) C4'-P energy: -35.475 bonds (distance) P-C4' energy: -45.944 flat angles C4'-P-C4' energy: -42.817 flat angles P-C4'-P energy: -33.643 tors. eta vs tors. theta energy: -58.247 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 252 Temperature: 1.050000 Total energy: -649.490770 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -649.490770 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -649.490770 (E_RNA) where: Base-Base interactions energy: -447.278 where: short stacking energy: -184.405 Base-Backbone interact. energy: 0.251 local terms energy: -202.463647 where: bonds (distance) C4'-P energy: -32.353 bonds (distance) P-C4' energy: -39.452 flat angles C4'-P-C4' energy: -40.383 flat angles P-C4'-P energy: -32.081 tors. eta vs tors. theta energy: -58.194 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 252 Temperature: 1.100000 Total energy: -587.096214 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.096214 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.096214 (E_RNA) where: Base-Base interactions energy: -388.720 where: short stacking energy: -173.643 Base-Backbone interact. energy: 0.162 local terms energy: -198.537569 where: bonds (distance) C4'-P energy: -40.226 bonds (distance) P-C4' energy: -38.160 flat angles C4'-P-C4' energy: -40.428 flat angles P-C4'-P energy: -27.345 tors. eta vs tors. theta energy: -52.379 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 252 Temperature: 1.150000 Total energy: -539.724301 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.724301 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.724301 (E_RNA) where: Base-Base interactions energy: -357.330 where: short stacking energy: -166.475 Base-Backbone interact. energy: -1.476 local terms energy: -180.918024 where: bonds (distance) C4'-P energy: -37.579 bonds (distance) P-C4' energy: -40.575 flat angles C4'-P-C4' energy: -32.504 flat angles P-C4'-P energy: -27.135 tors. eta vs tors. theta energy: -43.124 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: 7, replica: 6 ===================================== Write number: 252 Temperature: 1.200000 Total energy: -430.819432 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -430.819432 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -430.819432 (E_RNA) where: Base-Base interactions energy: -268.178 where: short stacking energy: -132.331 Base-Backbone interact. energy: -0.064 local terms energy: -162.577205 where: bonds (distance) C4'-P energy: -29.922 bonds (distance) P-C4' energy: -44.564 flat angles C4'-P-C4' energy: -38.453 flat angles P-C4'-P energy: -26.971 tors. eta vs tors. theta energy: -22.667 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: 8, replica: 5 ===================================== Write number: 252 Temperature: 1.250000 Total energy: -373.506994 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -373.506994 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -373.506994 (E_RNA) where: Base-Base interactions energy: -223.004 where: short stacking energy: -112.321 Base-Backbone interact. energy: -1.382 local terms energy: -149.121197 where: bonds (distance) C4'-P energy: -35.910 bonds (distance) P-C4' energy: -36.322 flat angles C4'-P-C4' energy: -28.432 flat angles P-C4'-P energy: -24.150 tors. eta vs tors. theta energy: -24.307 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: 9 ===================================== Write number: 252 Temperature: 1.300000 Total energy: -346.965521 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -346.965521 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -346.965521 (E_RNA) where: Base-Base interactions energy: -208.009 where: short stacking energy: -89.663 Base-Backbone interact. energy: -1.323 local terms energy: -137.633185 where: bonds (distance) C4'-P energy: -29.687 bonds (distance) P-C4' energy: -36.573 flat angles C4'-P-C4' energy: -28.364 flat angles P-C4'-P energy: -31.734 tors. eta vs tors. theta energy: -11.275 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: 10, replica: 10 ===================================== Write number: 252 Temperature: 1.350000 Total energy: -189.740187 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -189.740187 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -189.740187 (E_RNA) where: Base-Base interactions energy: -73.697 where: short stacking energy: -37.819 Base-Backbone interact. energy: -0.036 local terms energy: -116.007498 where: bonds (distance) C4'-P energy: -33.462 bonds (distance) P-C4' energy: -43.062 flat angles C4'-P-C4' energy: -32.554 flat angles P-C4'-P energy: -18.932 tors. eta vs tors. theta energy: 12.003 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: 1, replica: 3 ===================================== Write number: 253 Temperature: 0.900000 Total energy: -685.348614 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -685.348614 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -685.348614 (E_RNA) where: Base-Base interactions energy: -460.745 where: short stacking energy: -199.758 Base-Backbone interact. energy: -1.475 local terms energy: -223.128670 where: bonds (distance) C4'-P energy: -37.130 bonds (distance) P-C4' energy: -38.226 flat angles C4'-P-C4' energy: -44.829 flat angles P-C4'-P energy: -35.953 tors. eta vs tors. theta energy: -66.991 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: 7 ===================================== Write number: 253 Temperature: 0.950000 Total energy: -668.582084 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -668.582084 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -668.582084 (E_RNA) where: Base-Base interactions energy: -449.419 where: short stacking energy: -194.466 Base-Backbone interact. energy: -1.115 local terms energy: -218.048406 where: bonds (distance) C4'-P energy: -43.651 bonds (distance) P-C4' energy: -39.692 flat angles C4'-P-C4' energy: -45.203 flat angles P-C4'-P energy: -28.159 tors. eta vs tors. theta energy: -61.344 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: 4 ===================================== Write number: 253 Temperature: 1.000000 Total energy: -673.078174 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -673.078174 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -673.078174 (E_RNA) where: Base-Base interactions energy: -462.253 where: short stacking energy: -194.623 Base-Backbone interact. energy: -1.424 local terms energy: -209.401464 where: bonds (distance) C4'-P energy: -45.093 bonds (distance) P-C4' energy: -33.882 flat angles C4'-P-C4' energy: -42.776 flat angles P-C4'-P energy: -30.436 tors. eta vs tors. theta energy: -57.213 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 253 Temperature: 1.050000 Total energy: -643.046084 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -643.046084 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -643.046084 (E_RNA) where: Base-Base interactions energy: -423.183 where: short stacking energy: -177.031 Base-Backbone interact. energy: 0.484 local terms energy: -220.347796 where: bonds (distance) C4'-P energy: -39.391 bonds (distance) P-C4' energy: -41.711 flat angles C4'-P-C4' energy: -42.989 flat angles P-C4'-P energy: -32.260 tors. eta vs tors. theta energy: -63.997 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 253 Temperature: 1.100000 Total energy: -576.469011 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.469011 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.469011 (E_RNA) where: Base-Base interactions energy: -376.257 where: short stacking energy: -171.194 Base-Backbone interact. energy: -0.821 local terms energy: -199.390784 where: bonds (distance) C4'-P energy: -37.296 bonds (distance) P-C4' energy: -35.412 flat angles C4'-P-C4' energy: -45.337 flat angles P-C4'-P energy: -31.913 tors. eta vs tors. theta energy: -49.433 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: 8 ===================================== Write number: 253 Temperature: 1.150000 Total energy: -581.615638 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.615638 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.615638 (E_RNA) where: Base-Base interactions energy: -386.777 where: short stacking energy: -166.455 Base-Backbone interact. energy: -1.181 local terms energy: -193.657786 where: bonds (distance) C4'-P energy: -33.325 bonds (distance) P-C4' energy: -41.062 flat angles C4'-P-C4' energy: -37.168 flat angles P-C4'-P energy: -30.676 tors. eta vs tors. theta energy: -51.427 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: 7, replica: 6 ===================================== Write number: 253 Temperature: 1.200000 Total energy: -411.940332 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -411.940332 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -411.940332 (E_RNA) where: Base-Base interactions energy: -255.178 where: short stacking energy: -125.154 Base-Backbone interact. energy: -0.514 local terms energy: -156.248558 where: bonds (distance) C4'-P energy: -29.145 bonds (distance) P-C4' energy: -31.172 flat angles C4'-P-C4' energy: -34.703 flat angles P-C4'-P energy: -30.426 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: 8, replica: 5 ===================================== Write number: 253 Temperature: 1.250000 Total energy: -361.358878 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -361.358878 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -361.358878 (E_RNA) where: Base-Base interactions energy: -214.002 where: short stacking energy: -119.080 Base-Backbone interact. energy: -1.922 local terms energy: -145.434679 where: bonds (distance) C4'-P energy: -29.924 bonds (distance) P-C4' energy: -39.769 flat angles C4'-P-C4' energy: -34.080 flat angles P-C4'-P energy: -25.590 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: 9, replica: 9 ===================================== Write number: 253 Temperature: 1.300000 Total energy: -379.222925 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -379.222925 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -379.222925 (E_RNA) where: Base-Base interactions energy: -237.840 where: short stacking energy: -113.555 Base-Backbone interact. energy: -0.213 local terms energy: -141.170334 where: bonds (distance) C4'-P energy: -26.374 bonds (distance) P-C4' energy: -31.592 flat angles C4'-P-C4' energy: -37.049 flat angles P-C4'-P energy: -23.366 tors. eta vs tors. theta energy: -22.789 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 253 Temperature: 1.350000 Total energy: -185.031950 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -185.031950 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -185.031950 (E_RNA) where: Base-Base interactions energy: -80.540 where: short stacking energy: -58.132 Base-Backbone interact. energy: 2.610 local terms energy: -107.102198 where: bonds (distance) C4'-P energy: -33.483 bonds (distance) P-C4' energy: -36.959 flat angles C4'-P-C4' energy: -24.939 flat angles P-C4'-P energy: -22.943 tors. eta vs tors. theta energy: 11.221 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 254 Temperature: 0.900000 Total energy: -700.480679 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -700.480679 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -700.480679 (E_RNA) where: Base-Base interactions energy: -457.455 where: short stacking energy: -216.523 Base-Backbone interact. energy: -0.183 local terms energy: -242.842532 where: bonds (distance) C4'-P energy: -40.772 bonds (distance) P-C4' energy: -47.047 flat angles C4'-P-C4' energy: -45.904 flat angles P-C4'-P energy: -38.072 tors. eta vs tors. theta energy: -71.047 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 254 Temperature: 0.950000 Total energy: -669.607163 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -669.607163 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -669.607163 (E_RNA) where: Base-Base interactions energy: -449.644 where: short stacking energy: -203.383 Base-Backbone interact. energy: -0.362 local terms energy: -219.600803 where: bonds (distance) C4'-P energy: -40.720 bonds (distance) P-C4' energy: -38.029 flat angles C4'-P-C4' energy: -48.218 flat angles P-C4'-P energy: -33.254 tors. eta vs tors. theta energy: -59.379 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 254 Temperature: 1.000000 Total energy: -629.215484 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -629.215484 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -629.215484 (E_RNA) where: Base-Base interactions energy: -420.416 where: short stacking energy: -190.742 Base-Backbone interact. energy: -0.492 local terms energy: -208.307432 where: bonds (distance) C4'-P energy: -37.212 bonds (distance) P-C4' energy: -41.567 flat angles C4'-P-C4' energy: -41.556 flat angles P-C4'-P energy: -31.224 tors. eta vs tors. theta energy: -56.749 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: 4 ===================================== Write number: 254 Temperature: 1.050000 Total energy: -664.968506 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -664.968506 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -664.968506 (E_RNA) where: Base-Base interactions energy: -452.982 where: short stacking energy: -202.001 Base-Backbone interact. energy: -1.072 local terms energy: -210.915180 where: bonds (distance) C4'-P energy: -36.669 bonds (distance) P-C4' energy: -34.816 flat angles C4'-P-C4' energy: -45.598 flat angles P-C4'-P energy: -28.925 tors. eta vs tors. theta energy: -64.907 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: 8 ===================================== Write number: 254 Temperature: 1.100000 Total energy: -587.781389 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.781389 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.781389 (E_RNA) where: Base-Base interactions energy: -398.415 where: short stacking energy: -169.469 Base-Backbone interact. energy: -2.652 local terms energy: -186.714228 where: bonds (distance) C4'-P energy: -32.697 bonds (distance) P-C4' energy: -40.550 flat angles C4'-P-C4' energy: -40.275 flat angles P-C4'-P energy: -24.658 tors. eta vs tors. theta energy: -48.533 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 254 Temperature: 1.150000 Total energy: -549.702921 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.702921 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.702921 (E_RNA) where: Base-Base interactions energy: -373.104 where: short stacking energy: -160.970 Base-Backbone interact. energy: 0.467 local terms energy: -177.065899 where: bonds (distance) C4'-P energy: -32.601 bonds (distance) P-C4' energy: -41.711 flat angles C4'-P-C4' energy: -42.521 flat angles P-C4'-P energy: -20.314 tors. eta vs tors. theta energy: -39.918 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 254 Temperature: 1.200000 Total energy: -403.219771 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -403.219771 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -403.219771 (E_RNA) where: Base-Base interactions energy: -247.913 where: short stacking energy: -129.107 Base-Backbone interact. energy: -0.969 local terms energy: -154.336944 where: bonds (distance) C4'-P energy: -32.384 bonds (distance) P-C4' energy: -40.033 flat angles C4'-P-C4' energy: -29.865 flat angles P-C4'-P energy: -24.079 tors. eta vs tors. theta energy: -27.975 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 254 Temperature: 1.250000 Total energy: -391.216585 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -391.216585 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -391.216585 (E_RNA) where: Base-Base interactions energy: -232.827 where: short stacking energy: -109.367 Base-Backbone interact. energy: -1.109 local terms energy: -157.280548 where: bonds (distance) C4'-P energy: -40.202 bonds (distance) P-C4' energy: -30.594 flat angles C4'-P-C4' energy: -37.906 flat angles P-C4'-P energy: -27.696 tors. eta vs tors. theta energy: -20.883 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: 9, replica: 9 ===================================== Write number: 254 Temperature: 1.300000 Total energy: -368.519102 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -368.519102 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -368.519102 (E_RNA) where: Base-Base interactions energy: -235.249 where: short stacking energy: -103.193 Base-Backbone interact. energy: -0.489 local terms energy: -132.781418 where: bonds (distance) C4'-P energy: -35.820 bonds (distance) P-C4' energy: -39.203 flat angles C4'-P-C4' energy: -32.508 flat angles P-C4'-P energy: -10.915 tors. eta vs tors. theta energy: -14.336 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: 10 ===================================== Write number: 254 Temperature: 1.350000 Total energy: -186.876003 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -186.876003 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -186.876003 (E_RNA) where: Base-Base interactions energy: -66.534 where: short stacking energy: -62.000 Base-Backbone interact. energy: -0.849 local terms energy: -119.493340 where: bonds (distance) C4'-P energy: -29.109 bonds (distance) P-C4' energy: -42.466 flat angles C4'-P-C4' energy: -31.090 flat angles P-C4'-P energy: -8.884 tors. eta vs tors. theta energy: -7.944 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 255 Temperature: 0.900000 Total energy: -696.091855 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -696.091855 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -696.091855 (E_RNA) where: Base-Base interactions energy: -473.240 where: short stacking energy: -208.913 Base-Backbone interact. energy: -0.226 local terms energy: -222.625846 where: bonds (distance) C4'-P energy: -36.256 bonds (distance) P-C4' energy: -43.445 flat angles C4'-P-C4' energy: -50.304 flat angles P-C4'-P energy: -26.315 tors. eta vs tors. theta energy: -66.306 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 255 Temperature: 0.950000 Total energy: -673.263337 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -673.263337 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -673.263337 (E_RNA) where: Base-Base interactions energy: -464.866 where: short stacking energy: -208.895 Base-Backbone interact. energy: 0.760 local terms energy: -209.156581 where: bonds (distance) C4'-P energy: -41.707 bonds (distance) P-C4' energy: -38.304 flat angles C4'-P-C4' energy: -44.243 flat angles P-C4'-P energy: -25.973 tors. eta vs tors. theta energy: -58.929 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: 2 ===================================== Write number: 255 Temperature: 1.000000 Total energy: -641.969762 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -641.969762 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -641.969762 (E_RNA) where: Base-Base interactions energy: -428.396 where: short stacking energy: -194.084 Base-Backbone interact. energy: -0.622 local terms energy: -212.951216 where: bonds (distance) C4'-P energy: -27.497 bonds (distance) P-C4' energy: -37.358 flat angles C4'-P-C4' energy: -48.179 flat angles P-C4'-P energy: -30.450 tors. eta vs tors. theta energy: -69.467 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 255 Temperature: 1.050000 Total energy: -667.691183 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -667.691183 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -667.691183 (E_RNA) where: Base-Base interactions energy: -458.757 where: short stacking energy: -190.736 Base-Backbone interact. energy: 1.039 local terms energy: -209.972565 where: bonds (distance) C4'-P energy: -39.212 bonds (distance) P-C4' energy: -36.503 flat angles C4'-P-C4' energy: -44.264 flat angles P-C4'-P energy: -27.697 tors. eta vs tors. theta energy: -62.297 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 255 Temperature: 1.100000 Total energy: -563.911704 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.911704 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.911704 (E_RNA) where: Base-Base interactions energy: -394.557 where: short stacking energy: -162.305 Base-Backbone interact. energy: 0.205 local terms energy: -169.559543 where: bonds (distance) C4'-P energy: -30.611 bonds (distance) P-C4' energy: -34.814 flat angles C4'-P-C4' energy: -35.537 flat angles P-C4'-P energy: -28.755 tors. eta vs tors. theta energy: -39.843 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 255 Temperature: 1.150000 Total energy: -567.863158 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.863158 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.863158 (E_RNA) where: Base-Base interactions energy: -380.857 where: short stacking energy: -155.045 Base-Backbone interact. energy: -0.362 local terms energy: -186.643934 where: bonds (distance) C4'-P energy: -44.063 bonds (distance) P-C4' energy: -40.901 flat angles C4'-P-C4' energy: -32.073 flat angles P-C4'-P energy: -24.437 tors. eta vs tors. theta energy: -45.169 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: 5 ===================================== Write number: 255 Temperature: 1.200000 Total energy: -386.284836 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -386.284836 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -386.284836 (E_RNA) where: Base-Base interactions energy: -223.928 where: short stacking energy: -112.100 Base-Backbone interact. energy: 1.256 local terms energy: -163.613182 where: bonds (distance) C4'-P energy: -40.132 bonds (distance) P-C4' energy: -42.123 flat angles C4'-P-C4' energy: -34.184 flat angles P-C4'-P energy: -24.245 tors. eta vs tors. theta energy: -22.929 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: 9 ===================================== Write number: 255 Temperature: 1.250000 Total energy: -334.078595 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -334.078595 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -334.078595 (E_RNA) where: Base-Base interactions energy: -208.487 where: short stacking energy: -103.545 Base-Backbone interact. energy: -0.837 local terms energy: -124.754820 where: bonds (distance) C4'-P energy: -32.552 bonds (distance) P-C4' energy: -27.345 flat angles C4'-P-C4' energy: -34.681 flat angles P-C4'-P energy: -17.595 tors. eta vs tors. theta energy: -12.583 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 255 Temperature: 1.300000 Total energy: -375.548717 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -375.548717 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -375.548717 (E_RNA) where: Base-Base interactions energy: -229.135 where: short stacking energy: -109.148 Base-Backbone interact. energy: -0.198 local terms energy: -146.216061 where: bonds (distance) C4'-P energy: -31.420 bonds (distance) P-C4' energy: -39.034 flat angles C4'-P-C4' energy: -29.692 flat angles P-C4'-P energy: -21.408 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: 10, replica: 10 ===================================== Write number: 255 Temperature: 1.350000 Total energy: -266.307240 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -266.307240 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -266.307240 (E_RNA) where: Base-Base interactions energy: -134.973 where: short stacking energy: -57.170 Base-Backbone interact. energy: -0.971 local terms energy: -130.363201 where: bonds (distance) C4'-P energy: -36.231 bonds (distance) P-C4' energy: -38.529 flat angles C4'-P-C4' energy: -28.790 flat angles P-C4'-P energy: -23.032 tors. eta vs tors. theta energy: -3.783 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 256 Temperature: 0.900000 Total energy: -702.404605 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -702.404605 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -702.404605 (E_RNA) where: Base-Base interactions energy: -485.824 where: short stacking energy: -208.704 Base-Backbone interact. energy: -0.904 local terms energy: -215.676301 where: bonds (distance) C4'-P energy: -36.595 bonds (distance) P-C4' energy: -43.382 flat angles C4'-P-C4' energy: -43.765 flat angles P-C4'-P energy: -27.623 tors. eta vs tors. theta energy: -64.311 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: 2, replica: 3 ===================================== Write number: 256 Temperature: 0.950000 Total energy: -674.983795 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -674.983795 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -674.983795 (E_RNA) where: Base-Base interactions energy: -463.100 where: short stacking energy: -207.835 Base-Backbone interact. energy: -0.478 local terms energy: -211.405696 where: bonds (distance) C4'-P energy: -38.282 bonds (distance) P-C4' energy: -40.361 flat angles C4'-P-C4' energy: -41.763 flat angles P-C4'-P energy: -29.919 tors. eta vs tors. theta energy: -61.081 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 256 Temperature: 1.000000 Total energy: -657.109731 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -657.109731 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -657.109731 (E_RNA) where: Base-Base interactions energy: -440.941 where: short stacking energy: -195.839 Base-Backbone interact. energy: -0.014 local terms energy: -216.155579 where: bonds (distance) C4'-P energy: -36.404 bonds (distance) P-C4' energy: -40.674 flat angles C4'-P-C4' energy: -46.722 flat angles P-C4'-P energy: -30.446 tors. eta vs tors. theta energy: -61.910 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 256 Temperature: 1.050000 Total energy: -674.597461 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -674.597461 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -674.597461 (E_RNA) where: Base-Base interactions energy: -462.580 where: short stacking energy: -203.704 Base-Backbone interact. energy: -0.184 local terms energy: -211.832996 where: bonds (distance) C4'-P energy: -35.876 bonds (distance) P-C4' energy: -38.840 flat angles C4'-P-C4' energy: -43.730 flat angles P-C4'-P energy: -30.616 tors. eta vs tors. theta energy: -62.771 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 256 Temperature: 1.100000 Total energy: -569.894431 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.894431 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.894431 (E_RNA) where: Base-Base interactions energy: -378.456 where: short stacking energy: -161.722 Base-Backbone interact. energy: -0.718 local terms energy: -190.719996 where: bonds (distance) C4'-P energy: -42.450 bonds (distance) P-C4' energy: -40.640 flat angles C4'-P-C4' energy: -36.189 flat angles P-C4'-P energy: -27.822 tors. eta vs tors. theta energy: -43.619 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 256 Temperature: 1.150000 Total energy: -577.020209 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.020209 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.020209 (E_RNA) where: Base-Base interactions energy: -396.153 where: short stacking energy: -172.122 Base-Backbone interact. energy: -0.343 local terms energy: -180.524521 where: bonds (distance) C4'-P energy: -28.808 bonds (distance) P-C4' energy: -39.725 flat angles C4'-P-C4' energy: -34.966 flat angles P-C4'-P energy: -26.697 tors. eta vs tors. theta energy: -50.328 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: 256 Temperature: 1.200000 Total energy: -416.125550 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -416.125550 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -416.125550 (E_RNA) where: Base-Base interactions energy: -252.680 where: short stacking energy: -120.414 Base-Backbone interact. energy: -1.058 local terms energy: -162.386610 where: bonds (distance) C4'-P energy: -36.059 bonds (distance) P-C4' energy: -40.214 flat angles C4'-P-C4' energy: -40.548 flat angles P-C4'-P energy: -19.381 tors. eta vs tors. theta energy: -26.184 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: 9 ===================================== Write number: 256 Temperature: 1.250000 Total energy: -375.370015 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -375.370015 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -375.370015 (E_RNA) where: Base-Base interactions energy: -238.141 where: short stacking energy: -104.233 Base-Backbone interact. energy: -1.053 local terms energy: -136.175872 where: bonds (distance) C4'-P energy: -33.624 bonds (distance) P-C4' energy: -31.118 flat angles C4'-P-C4' energy: -34.726 flat angles P-C4'-P energy: -17.925 tors. eta vs tors. theta energy: -18.783 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 256 Temperature: 1.300000 Total energy: -370.629398 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -370.629398 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -370.629398 (E_RNA) where: Base-Base interactions energy: -234.141 where: short stacking energy: -109.866 Base-Backbone interact. energy: 0.982 local terms energy: -137.470661 where: bonds (distance) C4'-P energy: -36.300 bonds (distance) P-C4' energy: -32.303 flat angles C4'-P-C4' energy: -25.636 flat angles P-C4'-P energy: -19.838 tors. eta vs tors. theta energy: -23.393 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 256 Temperature: 1.350000 Total energy: -191.521146 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -191.521146 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -191.521146 (E_RNA) where: Base-Base interactions energy: -63.626 where: short stacking energy: -41.061 Base-Backbone interact. energy: -1.174 local terms energy: -126.721539 where: bonds (distance) C4'-P energy: -37.366 bonds (distance) P-C4' energy: -41.993 flat angles C4'-P-C4' energy: -29.896 flat angles P-C4'-P energy: -18.838 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: 1, replica: 7 ===================================== Write number: 257 Temperature: 0.900000 Total energy: -697.680410 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -697.680410 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -697.680410 (E_RNA) where: Base-Base interactions energy: -468.842 where: short stacking energy: -211.049 Base-Backbone interact. energy: -0.885 local terms energy: -227.953944 where: bonds (distance) C4'-P energy: -39.927 bonds (distance) P-C4' energy: -39.710 flat angles C4'-P-C4' energy: -50.889 flat angles P-C4'-P energy: -30.901 tors. eta vs tors. theta energy: -66.527 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 257 Temperature: 0.950000 Total energy: -660.338737 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -660.338737 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -660.338737 (E_RNA) where: Base-Base interactions energy: -444.090 where: short stacking energy: -201.971 Base-Backbone interact. energy: -0.184 local terms energy: -216.064491 where: bonds (distance) C4'-P energy: -39.952 bonds (distance) P-C4' energy: -38.633 flat angles C4'-P-C4' energy: -41.241 flat angles P-C4'-P energy: -30.617 tors. eta vs tors. theta energy: -65.621 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 257 Temperature: 1.000000 Total energy: -665.809555 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -665.809555 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -665.809555 (E_RNA) where: Base-Base interactions energy: -449.409 where: short stacking energy: -203.010 Base-Backbone interact. energy: -0.764 local terms energy: -215.636805 where: bonds (distance) C4'-P energy: -42.462 bonds (distance) P-C4' energy: -30.843 flat angles C4'-P-C4' energy: -46.657 flat angles P-C4'-P energy: -35.645 tors. eta vs tors. theta energy: -60.029 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 257 Temperature: 1.050000 Total energy: -661.609288 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -661.609288 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -661.609288 (E_RNA) where: Base-Base interactions energy: -471.772 where: short stacking energy: -192.756 Base-Backbone interact. energy: -1.260 local terms energy: -188.577137 where: bonds (distance) C4'-P energy: -34.853 bonds (distance) P-C4' energy: -37.157 flat angles C4'-P-C4' energy: -38.163 flat angles P-C4'-P energy: -22.949 tors. eta vs tors. theta energy: -55.454 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: 5, replica: 1 ===================================== Write number: 257 Temperature: 1.100000 Total energy: -567.237694 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.237694 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.237694 (E_RNA) where: Base-Base interactions energy: -395.427 where: short stacking energy: -156.144 Base-Backbone interact. energy: -0.703 local terms energy: -171.107362 where: bonds (distance) C4'-P energy: -32.035 bonds (distance) P-C4' energy: -36.340 flat angles C4'-P-C4' energy: -39.955 flat angles P-C4'-P energy: -24.262 tors. eta vs tors. theta energy: -38.515 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: 8 ===================================== Write number: 257 Temperature: 1.150000 Total energy: -595.780256 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.780256 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.780256 (E_RNA) where: Base-Base interactions energy: -407.655 where: short stacking energy: -168.180 Base-Backbone interact. energy: -0.551 local terms energy: -187.574007 where: bonds (distance) C4'-P energy: -32.181 bonds (distance) P-C4' energy: -41.069 flat angles C4'-P-C4' energy: -44.802 flat angles P-C4'-P energy: -26.939 tors. eta vs tors. theta energy: -42.582 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 257 Temperature: 1.200000 Total energy: -417.274642 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -417.274642 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -417.274642 (E_RNA) where: Base-Base interactions energy: -256.740 where: short stacking energy: -118.708 Base-Backbone interact. energy: -0.456 local terms energy: -160.078461 where: bonds (distance) C4'-P energy: -40.025 bonds (distance) P-C4' energy: -35.989 flat angles C4'-P-C4' energy: -39.376 flat angles P-C4'-P energy: -18.718 tors. eta vs tors. theta energy: -25.970 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 257 Temperature: 1.250000 Total energy: -365.544158 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -365.544158 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -365.544158 (E_RNA) where: Base-Base interactions energy: -215.440 where: short stacking energy: -100.827 Base-Backbone interact. energy: -1.218 local terms energy: -148.886233 where: bonds (distance) C4'-P energy: -33.812 bonds (distance) P-C4' energy: -38.921 flat angles C4'-P-C4' energy: -39.830 flat angles P-C4'-P energy: -14.625 tors. eta vs tors. theta energy: -21.699 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: 9, replica: 9 ===================================== Write number: 257 Temperature: 1.300000 Total energy: -338.361179 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -338.361179 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -338.361179 (E_RNA) where: Base-Base interactions energy: -199.396 where: short stacking energy: -96.594 Base-Backbone interact. energy: -1.044 local terms energy: -137.921063 where: bonds (distance) C4'-P energy: -40.476 bonds (distance) P-C4' energy: -35.591 flat angles C4'-P-C4' energy: -35.676 flat angles P-C4'-P energy: -19.020 tors. eta vs tors. theta energy: -7.158 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: 10, replica: 10 ===================================== Write number: 257 Temperature: 1.350000 Total energy: -179.651879 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -179.651879 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -179.651879 (E_RNA) where: Base-Base interactions energy: -74.956 where: short stacking energy: -48.825 Base-Backbone interact. energy: 2.055 local terms energy: -106.750872 where: bonds (distance) C4'-P energy: -38.746 bonds (distance) P-C4' energy: -30.250 flat angles C4'-P-C4' energy: -26.491 flat angles P-C4'-P energy: -18.217 tors. eta vs tors. theta energy: 6.954 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: 1, replica: 2 ===================================== Write number: 258 Temperature: 0.900000 Total energy: -675.140268 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -675.140268 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -675.140268 (E_RNA) where: Base-Base interactions energy: -458.915 where: short stacking energy: -205.135 Base-Backbone interact. energy: 0.439 local terms energy: -216.664224 where: bonds (distance) C4'-P energy: -39.217 bonds (distance) P-C4' energy: -37.683 flat angles C4'-P-C4' energy: -46.393 flat angles P-C4'-P energy: -31.467 tors. eta vs tors. theta energy: -61.905 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 258 Temperature: 0.950000 Total energy: -679.509877 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -679.509877 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -679.509877 (E_RNA) where: Base-Base interactions energy: -477.167 where: short stacking energy: -201.914 Base-Backbone interact. energy: -0.265 local terms energy: -202.077887 where: bonds (distance) C4'-P energy: -33.155 bonds (distance) P-C4' energy: -33.597 flat angles C4'-P-C4' energy: -41.924 flat angles P-C4'-P energy: -31.280 tors. eta vs tors. theta energy: -62.123 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 258 Temperature: 1.000000 Total energy: -649.149846 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -649.149846 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -649.149846 (E_RNA) where: Base-Base interactions energy: -443.538 where: short stacking energy: -185.746 Base-Backbone interact. energy: -1.180 local terms energy: -204.431958 where: bonds (distance) C4'-P energy: -36.157 bonds (distance) P-C4' energy: -37.194 flat angles C4'-P-C4' energy: -46.366 flat angles P-C4'-P energy: -31.814 tors. eta vs tors. theta energy: -52.902 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: 4, replica: 4 ===================================== Write number: 258 Temperature: 1.050000 Total energy: -655.549476 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -655.549476 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -655.549476 (E_RNA) where: Base-Base interactions energy: -451.311 where: short stacking energy: -181.613 Base-Backbone interact. energy: -1.010 local terms energy: -203.229196 where: bonds (distance) C4'-P energy: -40.530 bonds (distance) P-C4' energy: -39.276 flat angles C4'-P-C4' energy: -41.158 flat angles P-C4'-P energy: -29.690 tors. eta vs tors. theta energy: -52.575 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 258 Temperature: 1.100000 Total energy: -596.798570 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.798570 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.798570 (E_RNA) where: Base-Base interactions energy: -417.544 where: short stacking energy: -182.869 Base-Backbone interact. energy: -0.417 local terms energy: -178.836967 where: bonds (distance) C4'-P energy: -36.080 bonds (distance) P-C4' energy: -34.476 flat angles C4'-P-C4' energy: -40.722 flat angles P-C4'-P energy: -21.707 tors. eta vs tors. theta energy: -45.853 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: 258 Temperature: 1.150000 Total energy: -565.449881 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.449881 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.449881 (E_RNA) where: Base-Base interactions energy: -398.166 where: short stacking energy: -145.334 Base-Backbone interact. energy: -1.841 local terms energy: -165.442337 where: bonds (distance) C4'-P energy: -31.010 bonds (distance) P-C4' energy: -37.719 flat angles C4'-P-C4' energy: -36.832 flat angles P-C4'-P energy: -26.960 tors. eta vs tors. theta energy: -32.921 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: 5 ===================================== Write number: 258 Temperature: 1.200000 Total energy: -414.542631 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -414.542631 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -414.542631 (E_RNA) where: Base-Base interactions energy: -257.887 where: short stacking energy: -134.735 Base-Backbone interact. energy: -0.551 local terms energy: -156.104484 where: bonds (distance) C4'-P energy: -37.581 bonds (distance) P-C4' energy: -34.221 flat angles C4'-P-C4' energy: -40.520 flat angles P-C4'-P energy: -17.279 tors. eta vs tors. theta energy: -26.503 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 258 Temperature: 1.250000 Total energy: -384.265815 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -384.265815 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -384.265815 (E_RNA) where: Base-Base interactions energy: -237.545 where: short stacking energy: -99.275 Base-Backbone interact. energy: -0.957 local terms energy: -145.763849 where: bonds (distance) C4'-P energy: -31.189 bonds (distance) P-C4' energy: -35.267 flat angles C4'-P-C4' energy: -44.571 flat angles P-C4'-P energy: -21.041 tors. eta vs tors. theta energy: -13.696 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: 9 ===================================== Write number: 258 Temperature: 1.300000 Total energy: -329.043554 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -329.043554 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -329.043554 (E_RNA) where: Base-Base interactions energy: -194.101 where: short stacking energy: -87.197 Base-Backbone interact. energy: -1.295 local terms energy: -133.647315 where: bonds (distance) C4'-P energy: -32.931 bonds (distance) P-C4' energy: -34.682 flat angles C4'-P-C4' energy: -26.785 flat angles P-C4'-P energy: -23.213 tors. eta vs tors. theta energy: -16.036 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 258 Temperature: 1.350000 Total energy: -188.452418 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -188.452418 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -188.452418 (E_RNA) where: Base-Base interactions energy: -83.353 where: short stacking energy: -70.739 Base-Backbone interact. energy: -0.199 local terms energy: -104.900272 where: bonds (distance) C4'-P energy: -33.408 bonds (distance) P-C4' energy: -30.595 flat angles C4'-P-C4' energy: -29.974 flat angles P-C4'-P energy: -9.629 tors. eta vs tors. theta energy: -1.294 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: 2 ===================================== Write number: 259 Temperature: 0.900000 Total energy: -685.756005 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -685.756005 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -685.756005 (E_RNA) where: Base-Base interactions energy: -455.910 where: short stacking energy: -199.737 Base-Backbone interact. energy: -0.078 local terms energy: -229.767855 where: bonds (distance) C4'-P energy: -40.799 bonds (distance) P-C4' energy: -42.836 flat angles C4'-P-C4' energy: -48.984 flat angles P-C4'-P energy: -35.232 tors. eta vs tors. theta energy: -61.918 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 259 Temperature: 0.950000 Total energy: -678.602002 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -678.602002 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -678.602002 (E_RNA) where: Base-Base interactions energy: -466.023 where: short stacking energy: -205.652 Base-Backbone interact. energy: -0.293 local terms energy: -212.285290 where: bonds (distance) C4'-P energy: -30.544 bonds (distance) P-C4' energy: -41.431 flat angles C4'-P-C4' energy: -44.942 flat angles P-C4'-P energy: -30.257 tors. eta vs tors. theta energy: -65.111 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: 3 ===================================== Write number: 259 Temperature: 1.000000 Total energy: -667.355632 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -667.355632 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -667.355632 (E_RNA) where: Base-Base interactions energy: -460.990 where: short stacking energy: -204.758 Base-Backbone interact. energy: -0.056 local terms energy: -206.309845 where: bonds (distance) C4'-P energy: -35.765 bonds (distance) P-C4' energy: -35.729 flat angles C4'-P-C4' energy: -40.695 flat angles P-C4'-P energy: -31.174 tors. eta vs tors. theta energy: -62.947 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 259 Temperature: 1.050000 Total energy: -656.179173 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -656.179173 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -656.179173 (E_RNA) where: Base-Base interactions energy: -443.352 where: short stacking energy: -188.130 Base-Backbone interact. energy: -0.159 local terms energy: -212.668091 where: bonds (distance) C4'-P energy: -36.306 bonds (distance) P-C4' energy: -35.432 flat angles C4'-P-C4' energy: -46.271 flat angles P-C4'-P energy: -34.479 tors. eta vs tors. theta energy: -60.180 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: 8 ===================================== Write number: 259 Temperature: 1.100000 Total energy: -600.726244 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.726244 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.726244 (E_RNA) where: Base-Base interactions energy: -407.327 where: short stacking energy: -175.803 Base-Backbone interact. energy: -1.104 local terms energy: -192.294983 where: bonds (distance) C4'-P energy: -33.456 bonds (distance) P-C4' energy: -42.644 flat angles C4'-P-C4' energy: -38.339 flat angles P-C4'-P energy: -28.828 tors. eta vs tors. theta energy: -49.029 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 259 Temperature: 1.150000 Total energy: -564.011985 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.011985 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.011985 (E_RNA) where: Base-Base interactions energy: -390.736 where: short stacking energy: -151.138 Base-Backbone interact. energy: -2.022 local terms energy: -171.253584 where: bonds (distance) C4'-P energy: -39.675 bonds (distance) P-C4' energy: -32.026 flat angles C4'-P-C4' energy: -39.022 flat angles P-C4'-P energy: -23.076 tors. eta vs tors. theta energy: -37.456 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 259 Temperature: 1.200000 Total energy: -416.908822 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -416.908822 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -416.908822 (E_RNA) where: Base-Base interactions energy: -258.331 where: short stacking energy: -117.823 Base-Backbone interact. energy: -0.237 local terms energy: -158.341492 where: bonds (distance) C4'-P energy: -38.348 bonds (distance) P-C4' energy: -33.915 flat angles C4'-P-C4' energy: -37.671 flat angles P-C4'-P energy: -23.089 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: 8, replica: 6 ===================================== Write number: 259 Temperature: 1.250000 Total energy: -408.056853 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -408.056853 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -408.056853 (E_RNA) where: Base-Base interactions energy: -252.057 where: short stacking energy: -116.956 Base-Backbone interact. energy: 1.970 local terms energy: -157.969772 where: bonds (distance) C4'-P energy: -30.075 bonds (distance) P-C4' energy: -40.633 flat angles C4'-P-C4' energy: -38.611 flat angles P-C4'-P energy: -24.565 tors. eta vs tors. theta energy: -24.085 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 259 Temperature: 1.300000 Total energy: -298.849638 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -298.849638 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -298.849638 (E_RNA) where: Base-Base interactions energy: -160.193 where: short stacking energy: -81.559 Base-Backbone interact. energy: -0.838 local terms energy: -137.818311 where: bonds (distance) C4'-P energy: -31.457 bonds (distance) P-C4' energy: -37.199 flat angles C4'-P-C4' energy: -34.701 flat angles P-C4'-P energy: -17.407 tors. eta vs tors. theta energy: -17.055 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 259 Temperature: 1.350000 Total energy: -191.156859 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -191.156859 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -191.156859 (E_RNA) where: Base-Base interactions energy: -69.682 where: short stacking energy: -61.710 Base-Backbone interact. energy: -0.764 local terms energy: -120.710463 where: bonds (distance) C4'-P energy: -34.572 bonds (distance) P-C4' energy: -34.802 flat angles C4'-P-C4' energy: -35.478 flat angles P-C4'-P energy: -15.710 tors. eta vs tors. theta energy: -0.148 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: 1, replica: 2 ===================================== Write number: 260 Temperature: 0.900000 Total energy: -688.840867 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -688.840867 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -688.840867 (E_RNA) where: Base-Base interactions energy: -467.906 where: short stacking energy: -204.292 Base-Backbone interact. energy: -0.695 local terms energy: -220.240287 where: bonds (distance) C4'-P energy: -36.447 bonds (distance) P-C4' energy: -40.603 flat angles C4'-P-C4' energy: -46.461 flat angles P-C4'-P energy: -32.168 tors. eta vs tors. theta energy: -64.561 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: 2, replica: 7 ===================================== Write number: 260 Temperature: 0.950000 Total energy: -690.663506 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -690.663506 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -690.663506 (E_RNA) where: Base-Base interactions energy: -464.841 where: short stacking energy: -214.089 Base-Backbone interact. energy: 0.206 local terms energy: -226.028424 where: bonds (distance) C4'-P energy: -41.026 bonds (distance) P-C4' energy: -42.938 flat angles C4'-P-C4' energy: -44.698 flat angles P-C4'-P energy: -31.811 tors. eta vs tors. theta energy: -65.555 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: 4 ===================================== Write number: 260 Temperature: 1.000000 Total energy: -667.488547 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -667.488547 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -667.488547 (E_RNA) where: Base-Base interactions energy: -456.363 where: short stacking energy: -192.923 Base-Backbone interact. energy: -0.793 local terms energy: -210.332375 where: bonds (distance) C4'-P energy: -36.043 bonds (distance) P-C4' energy: -39.579 flat angles C4'-P-C4' energy: -42.041 flat angles P-C4'-P energy: -33.132 tors. eta vs tors. theta energy: -59.537 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 260 Temperature: 1.050000 Total energy: -642.300090 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -642.300090 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -642.300090 (E_RNA) where: Base-Base interactions energy: -433.231 where: short stacking energy: -183.352 Base-Backbone interact. energy: -0.468 local terms energy: -208.600833 where: bonds (distance) C4'-P energy: -37.555 bonds (distance) P-C4' energy: -39.507 flat angles C4'-P-C4' energy: -44.286 flat angles P-C4'-P energy: -30.184 tors. eta vs tors. theta energy: -57.069 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 260 Temperature: 1.100000 Total energy: -601.823979 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.823979 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.823979 (E_RNA) where: Base-Base interactions energy: -419.673 where: short stacking energy: -165.965 Base-Backbone interact. energy: 1.857 local terms energy: -184.008514 where: bonds (distance) C4'-P energy: -40.126 bonds (distance) P-C4' energy: -30.551 flat angles C4'-P-C4' energy: -43.859 flat angles P-C4'-P energy: -20.060 tors. eta vs tors. theta energy: -49.412 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: 6, replica: 1 ===================================== Write number: 260 Temperature: 1.150000 Total energy: -524.836129 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.836129 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.836129 (E_RNA) where: Base-Base interactions energy: -353.292 where: short stacking energy: -150.220 Base-Backbone interact. energy: -0.728 local terms energy: -170.816444 where: bonds (distance) C4'-P energy: -36.169 bonds (distance) P-C4' energy: -33.988 flat angles C4'-P-C4' energy: -39.936 flat angles P-C4'-P energy: -20.182 tors. eta vs tors. theta energy: -40.543 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: 5 ===================================== Write number: 260 Temperature: 1.200000 Total energy: -419.960486 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -419.960486 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -419.960486 (E_RNA) where: Base-Base interactions energy: -261.695 where: short stacking energy: -133.306 Base-Backbone interact. energy: -0.164 local terms energy: -158.100891 where: bonds (distance) C4'-P energy: -41.503 bonds (distance) P-C4' energy: -31.349 flat angles C4'-P-C4' energy: -33.256 flat angles P-C4'-P energy: -18.016 tors. eta vs tors. theta energy: -33.976 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: 6 ===================================== Write number: 260 Temperature: 1.250000 Total energy: -406.826118 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -406.826118 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -406.826118 (E_RNA) where: Base-Base interactions energy: -262.903 where: short stacking energy: -125.459 Base-Backbone interact. energy: 0.276 local terms energy: -144.199516 where: bonds (distance) C4'-P energy: -42.171 bonds (distance) P-C4' energy: -29.788 flat angles C4'-P-C4' energy: -30.057 flat angles P-C4'-P energy: -19.679 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: 9, replica: 9 ===================================== Write number: 260 Temperature: 1.300000 Total energy: -328.953776 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -328.953776 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -328.953776 (E_RNA) where: Base-Base interactions energy: -195.195 where: short stacking energy: -96.153 Base-Backbone interact. energy: -0.823 local terms energy: -132.935739 where: bonds (distance) C4'-P energy: -32.701 bonds (distance) P-C4' energy: -42.105 flat angles C4'-P-C4' energy: -32.084 flat angles P-C4'-P energy: -18.106 tors. eta vs tors. theta energy: -7.940 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: 10, replica: 10 ===================================== Write number: 260 Temperature: 1.350000 Total energy: -201.086935 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -201.086935 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -201.086935 (E_RNA) where: Base-Base interactions energy: -98.968 where: short stacking energy: -73.723 Base-Backbone interact. energy: -0.547 local terms energy: -101.571022 where: bonds (distance) C4'-P energy: -28.176 bonds (distance) P-C4' energy: -33.335 flat angles C4'-P-C4' energy: -24.637 flat angles P-C4'-P energy: -17.693 tors. eta vs tors. theta energy: 2.269 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 261 Temperature: 0.900000 Total energy: -695.613961 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -695.613961 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -695.613961 (E_RNA) where: Base-Base interactions energy: -464.546 where: short stacking energy: -215.927 Base-Backbone interact. energy: -0.634 local terms energy: -230.433406 where: bonds (distance) C4'-P energy: -45.434 bonds (distance) P-C4' energy: -39.228 flat angles C4'-P-C4' energy: -42.115 flat angles P-C4'-P energy: -34.060 tors. eta vs tors. theta energy: -69.597 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: 2, replica: 7 ===================================== Write number: 261 Temperature: 0.950000 Total energy: -663.475044 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -663.475044 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -663.475044 (E_RNA) where: Base-Base interactions energy: -453.546 where: short stacking energy: -200.572 Base-Backbone interact. energy: -0.276 local terms energy: -209.652612 where: bonds (distance) C4'-P energy: -35.908 bonds (distance) P-C4' energy: -43.370 flat angles C4'-P-C4' energy: -42.884 flat angles P-C4'-P energy: -24.718 tors. eta vs tors. theta energy: -62.773 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 261 Temperature: 1.000000 Total energy: -665.953547 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -665.953547 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -665.953547 (E_RNA) where: Base-Base interactions energy: -452.743 where: short stacking energy: -188.403 Base-Backbone interact. energy: -1.208 local terms energy: -212.002605 where: bonds (distance) C4'-P energy: -41.289 bonds (distance) P-C4' energy: -41.489 flat angles C4'-P-C4' energy: -39.740 flat angles P-C4'-P energy: -32.082 tors. eta vs tors. theta energy: -57.403 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: 4, replica: 3 ===================================== Write number: 261 Temperature: 1.050000 Total energy: -636.906733 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -636.906733 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -636.906733 (E_RNA) where: Base-Base interactions energy: -437.192 where: short stacking energy: -189.705 Base-Backbone interact. energy: -1.942 local terms energy: -197.772730 where: bonds (distance) C4'-P energy: -34.408 bonds (distance) P-C4' energy: -43.901 flat angles C4'-P-C4' energy: -46.878 flat angles P-C4'-P energy: -18.540 tors. eta vs tors. theta energy: -54.046 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 261 Temperature: 1.100000 Total energy: -573.674574 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.674574 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.674574 (E_RNA) where: Base-Base interactions energy: -392.833 where: short stacking energy: -164.606 Base-Backbone interact. energy: -0.910 local terms energy: -179.931242 where: bonds (distance) C4'-P energy: -36.446 bonds (distance) P-C4' energy: -35.409 flat angles C4'-P-C4' energy: -36.565 flat angles P-C4'-P energy: -26.493 tors. eta vs tors. theta energy: -45.018 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 261 Temperature: 1.150000 Total energy: -497.572792 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -497.572792 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.572792 (E_RNA) where: Base-Base interactions energy: -319.512 where: short stacking energy: -133.851 Base-Backbone interact. energy: -1.760 local terms energy: -176.300832 where: bonds (distance) C4'-P energy: -32.743 bonds (distance) P-C4' energy: -43.302 flat angles C4'-P-C4' energy: -39.775 flat angles P-C4'-P energy: -29.302 tors. eta vs tors. theta energy: -31.179 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 261 Temperature: 1.200000 Total energy: -427.221633 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -427.221633 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -427.221633 (E_RNA) where: Base-Base interactions energy: -276.961 where: short stacking energy: -134.515 Base-Backbone interact. energy: -1.542 local terms energy: -148.718870 where: bonds (distance) C4'-P energy: -31.211 bonds (distance) P-C4' energy: -40.309 flat angles C4'-P-C4' energy: -27.814 flat angles P-C4'-P energy: -22.910 tors. eta vs tors. theta energy: -26.475 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 261 Temperature: 1.250000 Total energy: -402.073365 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -402.073365 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -402.073365 (E_RNA) where: Base-Base interactions energy: -256.401 where: short stacking energy: -118.938 Base-Backbone interact. energy: 0.398 local terms energy: -146.070281 where: bonds (distance) C4'-P energy: -38.198 bonds (distance) P-C4' energy: -34.641 flat angles C4'-P-C4' energy: -31.922 flat angles P-C4'-P energy: -19.065 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: 9, replica: 9 ===================================== Write number: 261 Temperature: 1.300000 Total energy: -294.882506 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -294.882506 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -294.882506 (E_RNA) where: Base-Base interactions energy: -156.793 where: short stacking energy: -66.946 Base-Backbone interact. energy: 0.043 local terms energy: -138.132618 where: bonds (distance) C4'-P energy: -42.243 bonds (distance) P-C4' energy: -34.626 flat angles C4'-P-C4' energy: -35.349 flat angles P-C4'-P energy: -16.093 tors. eta vs tors. theta energy: -9.821 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: 10 ===================================== Write number: 261 Temperature: 1.350000 Total energy: -184.962842 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -184.962842 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -184.962842 (E_RNA) where: Base-Base interactions energy: -79.190 where: short stacking energy: -62.834 Base-Backbone interact. energy: -0.413 local terms energy: -105.359124 where: bonds (distance) C4'-P energy: -36.691 bonds (distance) P-C4' energy: -23.195 flat angles C4'-P-C4' energy: -22.825 flat angles P-C4'-P energy: -20.428 tors. eta vs tors. theta energy: -2.221 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 262 Temperature: 0.900000 Total energy: -684.513378 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -684.513378 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -684.513378 (E_RNA) where: Base-Base interactions energy: -468.068 where: short stacking energy: -202.120 Base-Backbone interact. energy: 1.465 local terms energy: -217.910471 where: bonds (distance) C4'-P energy: -45.726 bonds (distance) P-C4' energy: -32.521 flat angles C4'-P-C4' energy: -47.482 flat angles P-C4'-P energy: -29.661 tors. eta vs tors. theta energy: -62.521 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: 2 ===================================== Write number: 262 Temperature: 0.950000 Total energy: -683.830137 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -683.830137 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -683.830137 (E_RNA) where: Base-Base interactions energy: -471.594 where: short stacking energy: -214.669 Base-Backbone interact. energy: -0.013 local terms energy: -212.223567 where: bonds (distance) C4'-P energy: -36.381 bonds (distance) P-C4' energy: -39.353 flat angles C4'-P-C4' energy: -40.257 flat angles P-C4'-P energy: -32.306 tors. eta vs tors. theta energy: -63.926 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: 3, replica: 4 ===================================== Write number: 262 Temperature: 1.000000 Total energy: -670.964727 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -670.964727 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -670.964727 (E_RNA) where: Base-Base interactions energy: -468.626 where: short stacking energy: -175.412 Base-Backbone interact. energy: -1.563 local terms energy: -200.774830 where: bonds (distance) C4'-P energy: -34.765 bonds (distance) P-C4' energy: -38.093 flat angles C4'-P-C4' energy: -38.704 flat angles P-C4'-P energy: -29.755 tors. eta vs tors. theta energy: -59.457 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: 262 Temperature: 1.050000 Total energy: -649.831064 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -649.831064 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -649.831064 (E_RNA) where: Base-Base interactions energy: -446.684 where: short stacking energy: -186.367 Base-Backbone interact. energy: -0.127 local terms energy: -203.019970 where: bonds (distance) C4'-P energy: -41.161 bonds (distance) P-C4' energy: -39.412 flat angles C4'-P-C4' energy: -40.341 flat angles P-C4'-P energy: -27.833 tors. eta vs tors. theta energy: -54.274 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 262 Temperature: 1.100000 Total energy: -588.710142 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.710142 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.710142 (E_RNA) where: Base-Base interactions energy: -407.304 where: short stacking energy: -169.350 Base-Backbone interact. energy: -0.812 local terms energy: -180.594869 where: bonds (distance) C4'-P energy: -28.263 bonds (distance) P-C4' energy: -38.492 flat angles C4'-P-C4' energy: -39.404 flat angles P-C4'-P energy: -27.868 tors. eta vs tors. theta energy: -46.568 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 262 Temperature: 1.150000 Total energy: -528.632657 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.632657 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.632657 (E_RNA) where: Base-Base interactions energy: -367.938 where: short stacking energy: -141.810 Base-Backbone interact. energy: -0.762 local terms energy: -159.933151 where: bonds (distance) C4'-P energy: -32.837 bonds (distance) P-C4' energy: -38.506 flat angles C4'-P-C4' energy: -36.801 flat angles P-C4'-P energy: -23.618 tors. eta vs tors. theta energy: -28.172 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 262 Temperature: 1.200000 Total energy: -396.206798 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -396.206798 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -396.206798 (E_RNA) where: Base-Base interactions energy: -241.398 where: short stacking energy: -102.922 Base-Backbone interact. energy: -0.692 local terms energy: -154.116262 where: bonds (distance) C4'-P energy: -28.855 bonds (distance) P-C4' energy: -38.343 flat angles C4'-P-C4' energy: -37.265 flat angles P-C4'-P energy: -25.921 tors. eta vs tors. theta energy: -23.732 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 262 Temperature: 1.250000 Total energy: -425.857322 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -425.857322 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -425.857322 (E_RNA) where: Base-Base interactions energy: -265.105 where: short stacking energy: -137.811 Base-Backbone interact. energy: -1.999 local terms energy: -158.753287 where: bonds (distance) C4'-P energy: -29.241 bonds (distance) P-C4' energy: -44.017 flat angles C4'-P-C4' energy: -34.532 flat angles P-C4'-P energy: -14.707 tors. eta vs tors. theta energy: -36.258 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: 9 ===================================== Write number: 262 Temperature: 1.300000 Total energy: -354.022543 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -354.022543 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -354.022543 (E_RNA) where: Base-Base interactions energy: -213.007 where: short stacking energy: -109.887 Base-Backbone interact. energy: -1.211 local terms energy: -139.805070 where: bonds (distance) C4'-P energy: -35.860 bonds (distance) P-C4' energy: -35.423 flat angles C4'-P-C4' energy: -19.499 flat angles P-C4'-P energy: -29.219 tors. eta vs tors. theta energy: -19.803 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: 10, replica: 10 ===================================== Write number: 262 Temperature: 1.350000 Total energy: -180.624596 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -180.624596 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -180.624596 (E_RNA) where: Base-Base interactions energy: -67.281 where: short stacking energy: -61.701 Base-Backbone interact. energy: -0.708 local terms energy: -112.635304 where: bonds (distance) C4'-P energy: -38.109 bonds (distance) P-C4' energy: -34.003 flat angles C4'-P-C4' energy: -33.873 flat angles P-C4'-P energy: -11.487 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: 1, replica: 7 ===================================== Write number: 263 Temperature: 0.900000 Total energy: -676.592316 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -676.592316 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -676.592316 (E_RNA) where: Base-Base interactions energy: -467.075 where: short stacking energy: -201.111 Base-Backbone interact. energy: -0.386 local terms energy: -209.131704 where: bonds (distance) C4'-P energy: -35.852 bonds (distance) P-C4' energy: -39.722 flat angles C4'-P-C4' energy: -45.574 flat angles P-C4'-P energy: -29.697 tors. eta vs tors. theta energy: -58.287 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 263 Temperature: 0.950000 Total energy: -673.930606 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -673.930606 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -673.930606 (E_RNA) where: Base-Base interactions energy: -465.865 where: short stacking energy: -184.560 Base-Backbone interact. energy: -2.366 local terms energy: -205.700373 where: bonds (distance) C4'-P energy: -39.681 bonds (distance) P-C4' energy: -38.372 flat angles C4'-P-C4' energy: -39.667 flat angles P-C4'-P energy: -28.538 tors. eta vs tors. theta energy: -59.443 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 263 Temperature: 1.000000 Total energy: -651.102298 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -651.102298 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -651.102298 (E_RNA) where: Base-Base interactions energy: -439.904 where: short stacking energy: -187.851 Base-Backbone interact. energy: 0.303 local terms energy: -211.501043 where: bonds (distance) C4'-P energy: -40.549 bonds (distance) P-C4' energy: -38.946 flat angles C4'-P-C4' energy: -41.237 flat angles P-C4'-P energy: -33.614 tors. eta vs tors. theta energy: -57.155 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 263 Temperature: 1.050000 Total energy: -630.266973 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -630.266973 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -630.266973 (E_RNA) where: Base-Base interactions energy: -423.126 where: short stacking energy: -178.399 Base-Backbone interact. energy: -0.037 local terms energy: -207.103493 where: bonds (distance) C4'-P energy: -43.655 bonds (distance) P-C4' energy: -39.452 flat angles C4'-P-C4' energy: -41.293 flat angles P-C4'-P energy: -31.735 tors. eta vs tors. theta energy: -50.969 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: 8 ===================================== Write number: 263 Temperature: 1.100000 Total energy: -595.926857 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.926857 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.926857 (E_RNA) where: Base-Base interactions energy: -413.178 where: short stacking energy: -184.093 Base-Backbone interact. energy: -0.478 local terms energy: -182.271638 where: bonds (distance) C4'-P energy: -36.270 bonds (distance) P-C4' energy: -30.143 flat angles C4'-P-C4' energy: -40.970 flat angles P-C4'-P energy: -22.661 tors. eta vs tors. theta energy: -52.228 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 263 Temperature: 1.150000 Total energy: -537.941928 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.941928 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.941928 (E_RNA) where: Base-Base interactions energy: -353.776 where: short stacking energy: -147.430 Base-Backbone interact. energy: -1.321 local terms energy: -182.844516 where: bonds (distance) C4'-P energy: -45.833 bonds (distance) P-C4' energy: -37.308 flat angles C4'-P-C4' energy: -37.103 flat angles P-C4'-P energy: -30.421 tors. eta vs tors. theta energy: -32.178 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 263 Temperature: 1.200000 Total energy: -399.365711 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -399.365711 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -399.365711 (E_RNA) where: Base-Base interactions energy: -249.470 where: short stacking energy: -128.247 Base-Backbone interact. energy: -0.363 local terms energy: -149.532340 where: bonds (distance) C4'-P energy: -37.750 bonds (distance) P-C4' energy: -31.289 flat angles C4'-P-C4' energy: -32.539 flat angles P-C4'-P energy: -21.407 tors. eta vs tors. theta energy: -26.548 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 263 Temperature: 1.250000 Total energy: -417.138987 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -417.138987 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -417.138987 (E_RNA) where: Base-Base interactions energy: -266.462 where: short stacking energy: -123.415 Base-Backbone interact. energy: 0.920 local terms energy: -151.597147 where: bonds (distance) C4'-P energy: -29.478 bonds (distance) P-C4' energy: -35.343 flat angles C4'-P-C4' energy: -37.668 flat angles P-C4'-P energy: -12.531 tors. eta vs tors. theta energy: -36.577 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: 9 ===================================== Write number: 263 Temperature: 1.300000 Total energy: -334.599439 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -334.599439 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -334.599439 (E_RNA) where: Base-Base interactions energy: -191.858 where: short stacking energy: -88.497 Base-Backbone interact. energy: -1.634 local terms energy: -141.107727 where: bonds (distance) C4'-P energy: -43.245 bonds (distance) P-C4' energy: -37.828 flat angles C4'-P-C4' energy: -36.915 flat angles P-C4'-P energy: -17.660 tors. eta vs tors. theta energy: -5.459 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 263 Temperature: 1.350000 Total energy: -175.080989 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -175.080989 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -175.080989 (E_RNA) where: Base-Base interactions energy: -64.177 where: short stacking energy: -61.141 Base-Backbone interact. energy: 1.359 local terms energy: -112.262895 where: bonds (distance) C4'-P energy: -36.772 bonds (distance) P-C4' energy: -35.067 flat angles C4'-P-C4' energy: -27.796 flat angles P-C4'-P energy: -11.222 tors. eta vs tors. theta energy: -1.405 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 264 Temperature: 0.900000 Total energy: -689.081689 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -689.081689 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -689.081689 (E_RNA) where: Base-Base interactions energy: -473.790 where: short stacking energy: -196.929 Base-Backbone interact. energy: -0.970 local terms energy: -214.322136 where: bonds (distance) C4'-P energy: -40.234 bonds (distance) P-C4' energy: -39.944 flat angles C4'-P-C4' energy: -47.122 flat angles P-C4'-P energy: -36.618 tors. eta vs tors. theta energy: -50.404 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 264 Temperature: 0.950000 Total energy: -666.785128 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -666.785128 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -666.785128 (E_RNA) where: Base-Base interactions energy: -467.384 where: short stacking energy: -185.555 Base-Backbone interact. energy: -1.573 local terms energy: -197.828086 where: bonds (distance) C4'-P energy: -32.300 bonds (distance) P-C4' energy: -40.639 flat angles C4'-P-C4' energy: -38.332 flat angles P-C4'-P energy: -30.480 tors. eta vs tors. theta energy: -56.077 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 264 Temperature: 1.000000 Total energy: -658.340155 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -658.340155 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -658.340155 (E_RNA) where: Base-Base interactions energy: -443.855 where: short stacking energy: -175.483 Base-Backbone interact. energy: -0.584 local terms energy: -213.901355 where: bonds (distance) C4'-P energy: -40.531 bonds (distance) P-C4' energy: -38.483 flat angles C4'-P-C4' energy: -47.601 flat angles P-C4'-P energy: -33.185 tors. eta vs tors. theta energy: -54.101 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 264 Temperature: 1.050000 Total energy: -631.899481 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -631.899481 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -631.899481 (E_RNA) where: Base-Base interactions energy: -422.510 where: short stacking energy: -180.563 Base-Backbone interact. energy: -0.027 local terms energy: -209.362538 where: bonds (distance) C4'-P energy: -31.929 bonds (distance) P-C4' energy: -40.525 flat angles C4'-P-C4' energy: -42.646 flat angles P-C4'-P energy: -33.828 tors. eta vs tors. theta energy: -60.435 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 264 Temperature: 1.100000 Total energy: -587.377426 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.377426 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.377426 (E_RNA) where: Base-Base interactions energy: -405.747 where: short stacking energy: -181.040 Base-Backbone interact. energy: -0.124 local terms energy: -181.505998 where: bonds (distance) C4'-P energy: -34.548 bonds (distance) P-C4' energy: -34.959 flat angles C4'-P-C4' energy: -41.541 flat angles P-C4'-P energy: -24.077 tors. eta vs tors. theta energy: -46.382 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 264 Temperature: 1.150000 Total energy: -548.728160 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.728160 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.728160 (E_RNA) where: Base-Base interactions energy: -365.495 where: short stacking energy: -160.412 Base-Backbone interact. energy: -1.656 local terms energy: -181.577921 where: bonds (distance) C4'-P energy: -39.250 bonds (distance) P-C4' energy: -38.438 flat angles C4'-P-C4' energy: -35.488 flat angles P-C4'-P energy: -26.574 tors. eta vs tors. theta energy: -41.827 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: 6 ===================================== Write number: 264 Temperature: 1.200000 Total energy: -407.517838 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -407.517838 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -407.517838 (E_RNA) where: Base-Base interactions energy: -256.264 where: short stacking energy: -115.786 Base-Backbone interact. energy: -0.187 local terms energy: -151.066770 where: bonds (distance) C4'-P energy: -33.882 bonds (distance) P-C4' energy: -30.763 flat angles C4'-P-C4' energy: -32.784 flat angles P-C4'-P energy: -30.321 tors. eta vs tors. theta energy: -23.316 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 264 Temperature: 1.250000 Total energy: -393.904073 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -393.904073 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -393.904073 (E_RNA) where: Base-Base interactions energy: -245.812 where: short stacking energy: -119.898 Base-Backbone interact. energy: -1.097 local terms energy: -146.994993 where: bonds (distance) C4'-P energy: -35.511 bonds (distance) P-C4' energy: -34.705 flat angles C4'-P-C4' energy: -29.904 flat angles P-C4'-P energy: -22.900 tors. eta vs tors. theta energy: -23.975 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 264 Temperature: 1.300000 Total energy: -331.837229 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -331.837229 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -331.837229 (E_RNA) where: Base-Base interactions energy: -192.378 where: short stacking energy: -93.254 Base-Backbone interact. energy: -0.055 local terms energy: -139.404555 where: bonds (distance) C4'-P energy: -31.476 bonds (distance) P-C4' energy: -39.240 flat angles C4'-P-C4' energy: -37.322 flat angles P-C4'-P energy: -18.803 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: 10, replica: 10 ===================================== Write number: 264 Temperature: 1.350000 Total energy: -196.957183 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -196.957183 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -196.957183 (E_RNA) where: Base-Base interactions energy: -90.718 where: short stacking energy: -44.327 Base-Backbone interact. energy: -0.891 local terms energy: -105.348153 where: bonds (distance) C4'-P energy: -20.786 bonds (distance) P-C4' energy: -39.689 flat angles C4'-P-C4' energy: -27.015 flat angles P-C4'-P energy: -21.956 tors. eta vs tors. theta energy: 4.098 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 265 Temperature: 0.900000 Total energy: -689.359277 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -689.359277 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -689.359277 (E_RNA) where: Base-Base interactions energy: -474.318 where: short stacking energy: -193.294 Base-Backbone interact. energy: -0.935 local terms energy: -214.106566 where: bonds (distance) C4'-P energy: -40.711 bonds (distance) P-C4' energy: -40.108 flat angles C4'-P-C4' energy: -44.574 flat angles P-C4'-P energy: -34.035 tors. eta vs tors. theta energy: -54.679 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 265 Temperature: 0.950000 Total energy: -671.224749 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -671.224749 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -671.224749 (E_RNA) where: Base-Base interactions energy: -460.183 where: short stacking energy: -181.241 Base-Backbone interact. energy: -1.013 local terms energy: -210.028988 where: bonds (distance) C4'-P energy: -40.276 bonds (distance) P-C4' energy: -41.738 flat angles C4'-P-C4' energy: -43.627 flat angles P-C4'-P energy: -33.288 tors. eta vs tors. theta energy: -51.101 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: 7 ===================================== Write number: 265 Temperature: 1.000000 Total energy: -661.956069 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -661.956069 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -661.956069 (E_RNA) where: Base-Base interactions energy: -454.708 where: short stacking energy: -188.387 Base-Backbone interact. energy: -0.749 local terms energy: -206.498904 where: bonds (distance) C4'-P energy: -40.662 bonds (distance) P-C4' energy: -35.639 flat angles C4'-P-C4' energy: -44.182 flat angles P-C4'-P energy: -30.324 tors. eta vs tors. theta energy: -55.692 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 265 Temperature: 1.050000 Total energy: -640.670498 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -640.670498 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -640.670498 (E_RNA) where: Base-Base interactions energy: -434.716 where: short stacking energy: -199.733 Base-Backbone interact. energy: -0.009 local terms energy: -205.944799 where: bonds (distance) C4'-P energy: -39.000 bonds (distance) P-C4' energy: -36.788 flat angles C4'-P-C4' energy: -39.167 flat angles P-C4'-P energy: -27.591 tors. eta vs tors. theta energy: -63.398 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: 8 ===================================== Write number: 265 Temperature: 1.100000 Total energy: -608.469335 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.469335 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.469335 (E_RNA) where: Base-Base interactions energy: -404.378 where: short stacking energy: -181.088 Base-Backbone interact. energy: -0.726 local terms energy: -203.365762 where: bonds (distance) C4'-P energy: -36.716 bonds (distance) P-C4' energy: -44.568 flat angles C4'-P-C4' energy: -44.948 flat angles P-C4'-P energy: -26.240 tors. eta vs tors. theta energy: -50.894 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 265 Temperature: 1.150000 Total energy: -565.695357 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.695357 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.695357 (E_RNA) where: Base-Base interactions energy: -384.411 where: short stacking energy: -161.990 Base-Backbone interact. energy: 1.425 local terms energy: -182.708628 where: bonds (distance) C4'-P energy: -42.908 bonds (distance) P-C4' energy: -39.038 flat angles C4'-P-C4' energy: -40.059 flat angles P-C4'-P energy: -18.189 tors. eta vs tors. theta energy: -42.514 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 265 Temperature: 1.200000 Total energy: -421.156838 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -421.156838 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -421.156838 (E_RNA) where: Base-Base interactions energy: -265.478 where: short stacking energy: -121.391 Base-Backbone interact. energy: -0.154 local terms energy: -155.524988 where: bonds (distance) C4'-P energy: -36.009 bonds (distance) P-C4' energy: -39.669 flat angles C4'-P-C4' energy: -24.027 flat angles P-C4'-P energy: -22.317 tors. eta vs tors. theta energy: -33.503 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: 265 Temperature: 1.250000 Total energy: -398.676838 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -398.676838 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -398.676838 (E_RNA) where: Base-Base interactions energy: -246.523 where: short stacking energy: -119.054 Base-Backbone interact. energy: 0.818 local terms energy: -152.971187 where: bonds (distance) C4'-P energy: -27.810 bonds (distance) P-C4' energy: -44.186 flat angles C4'-P-C4' energy: -31.899 flat angles P-C4'-P energy: -22.586 tors. eta vs tors. theta energy: -26.491 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 265 Temperature: 1.300000 Total energy: -325.367006 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -325.367006 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -325.367006 (E_RNA) where: Base-Base interactions energy: -186.026 where: short stacking energy: -101.491 Base-Backbone interact. energy: -0.688 local terms energy: -138.653457 where: bonds (distance) C4'-P energy: -36.058 bonds (distance) P-C4' energy: -34.819 flat angles C4'-P-C4' energy: -36.817 flat angles P-C4'-P energy: -11.129 tors. eta vs tors. theta energy: -19.831 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 265 Temperature: 1.350000 Total energy: -187.389576 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -187.389576 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -187.389576 (E_RNA) where: Base-Base interactions energy: -78.006 where: short stacking energy: -51.689 Base-Backbone interact. energy: -2.377 local terms energy: -107.006197 where: bonds (distance) C4'-P energy: -22.789 bonds (distance) P-C4' energy: -38.132 flat angles C4'-P-C4' energy: -25.911 flat angles P-C4'-P energy: -17.438 tors. eta vs tors. theta energy: -2.736 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 266 Temperature: 0.900000 Total energy: -703.224395 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -703.224395 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -703.224395 (E_RNA) where: Base-Base interactions energy: -473.140 where: short stacking energy: -185.755 Base-Backbone interact. energy: -0.772 local terms energy: -229.312014 where: bonds (distance) C4'-P energy: -43.759 bonds (distance) P-C4' energy: -44.795 flat angles C4'-P-C4' energy: -47.833 flat angles P-C4'-P energy: -33.831 tors. eta vs tors. theta energy: -59.093 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: 266 Temperature: 0.950000 Total energy: -686.380451 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -686.380451 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -686.380451 (E_RNA) where: Base-Base interactions energy: -487.369 where: short stacking energy: -196.189 Base-Backbone interact. energy: -0.818 local terms energy: -198.192989 where: bonds (distance) C4'-P energy: -42.302 bonds (distance) P-C4' energy: -29.709 flat angles C4'-P-C4' energy: -44.496 flat angles P-C4'-P energy: -24.868 tors. eta vs tors. theta energy: -56.818 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 266 Temperature: 1.000000 Total energy: -622.989738 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -622.989738 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -622.989738 (E_RNA) where: Base-Base interactions energy: -408.166 where: short stacking energy: -181.279 Base-Backbone interact. energy: -0.641 local terms energy: -214.182465 where: bonds (distance) C4'-P energy: -42.060 bonds (distance) P-C4' energy: -38.519 flat angles C4'-P-C4' energy: -41.163 flat angles P-C4'-P energy: -32.603 tors. eta vs tors. theta energy: -59.838 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: 4, replica: 7 ===================================== Write number: 266 Temperature: 1.050000 Total energy: -645.550427 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -645.550427 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -645.550427 (E_RNA) where: Base-Base interactions energy: -439.346 where: short stacking energy: -176.964 Base-Backbone interact. energy: 0.369 local terms energy: -206.573676 where: bonds (distance) C4'-P energy: -41.155 bonds (distance) P-C4' energy: -42.350 flat angles C4'-P-C4' energy: -44.145 flat angles P-C4'-P energy: -29.165 tors. eta vs tors. theta energy: -49.758 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 266 Temperature: 1.100000 Total energy: -580.045204 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.045204 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.045204 (E_RNA) where: Base-Base interactions energy: -402.486 where: short stacking energy: -158.485 Base-Backbone interact. energy: -0.748 local terms energy: -176.811021 where: bonds (distance) C4'-P energy: -30.199 bonds (distance) P-C4' energy: -40.231 flat angles C4'-P-C4' energy: -39.819 flat angles P-C4'-P energy: -33.639 tors. eta vs tors. theta energy: -32.923 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: 6, replica: 8 ===================================== Write number: 266 Temperature: 1.150000 Total energy: -595.648269 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.648269 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.648269 (E_RNA) where: Base-Base interactions energy: -402.360 where: short stacking energy: -162.684 Base-Backbone interact. energy: -0.223 local terms energy: -193.065478 where: bonds (distance) C4'-P energy: -28.325 bonds (distance) P-C4' energy: -42.091 flat angles C4'-P-C4' energy: -42.609 flat angles P-C4'-P energy: -33.260 tors. eta vs tors. theta energy: -46.780 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: 7, replica: 5 ===================================== Write number: 266 Temperature: 1.200000 Total energy: -406.506328 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -406.506328 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -406.506328 (E_RNA) where: Base-Base interactions energy: -249.317 where: short stacking energy: -118.309 Base-Backbone interact. energy: -1.492 local terms energy: -155.697643 where: bonds (distance) C4'-P energy: -39.656 bonds (distance) P-C4' energy: -42.006 flat angles C4'-P-C4' energy: -33.093 flat angles P-C4'-P energy: -15.084 tors. eta vs tors. theta energy: -25.858 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: 8, replica: 6 ===================================== Write number: 266 Temperature: 1.250000 Total energy: -419.681064 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -419.681064 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -419.681064 (E_RNA) where: Base-Base interactions energy: -274.601 where: short stacking energy: -119.319 Base-Backbone interact. energy: -0.345 local terms energy: -144.735775 where: bonds (distance) C4'-P energy: -27.335 bonds (distance) P-C4' energy: -31.128 flat angles C4'-P-C4' energy: -34.954 flat angles P-C4'-P energy: -24.470 tors. eta vs tors. theta energy: -26.848 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: 9, replica: 9 ===================================== Write number: 266 Temperature: 1.300000 Total energy: -321.919748 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -321.919748 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -321.919748 (E_RNA) where: Base-Base interactions energy: -192.025 where: short stacking energy: -98.990 Base-Backbone interact. energy: 2.012 local terms energy: -131.906664 where: bonds (distance) C4'-P energy: -37.998 bonds (distance) P-C4' energy: -35.038 flat angles C4'-P-C4' energy: -25.005 flat angles P-C4'-P energy: -18.149 tors. eta vs tors. theta energy: -15.717 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: 10 ===================================== Write number: 266 Temperature: 1.350000 Total energy: -187.413240 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -187.413240 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -187.413240 (E_RNA) where: Base-Base interactions energy: -78.619 where: short stacking energy: -53.103 Base-Backbone interact. energy: -1.041 local terms energy: -107.753458 where: bonds (distance) C4'-P energy: -31.347 bonds (distance) P-C4' energy: -40.424 flat angles C4'-P-C4' energy: -31.277 flat angles P-C4'-P energy: -10.700 tors. eta vs tors. theta energy: 5.994 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: 1, replica: 4 ===================================== Write number: 267 Temperature: 0.900000 Total energy: -707.064602 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -707.064602 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -707.064602 (E_RNA) where: Base-Base interactions energy: -478.835 where: short stacking energy: -212.619 Base-Backbone interact. energy: -0.496 local terms energy: -227.733577 where: bonds (distance) C4'-P energy: -33.089 bonds (distance) P-C4' energy: -44.811 flat angles C4'-P-C4' energy: -48.558 flat angles P-C4'-P energy: -34.021 tors. eta vs tors. theta energy: -67.254 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: 3 ===================================== Write number: 267 Temperature: 0.950000 Total energy: -682.627144 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -682.627144 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -682.627144 (E_RNA) where: Base-Base interactions energy: -487.615 where: short stacking energy: -189.759 Base-Backbone interact. energy: -0.755 local terms energy: -194.257069 where: bonds (distance) C4'-P energy: -37.215 bonds (distance) P-C4' energy: -31.346 flat angles C4'-P-C4' energy: -37.686 flat angles P-C4'-P energy: -33.358 tors. eta vs tors. theta energy: -54.652 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 267 Temperature: 1.000000 Total energy: -623.150587 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -623.150587 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -623.150587 (E_RNA) where: Base-Base interactions energy: -400.992 where: short stacking energy: -182.861 Base-Backbone interact. energy: -0.478 local terms energy: -221.680653 where: bonds (distance) C4'-P energy: -48.800 bonds (distance) P-C4' energy: -40.535 flat angles C4'-P-C4' energy: -43.404 flat angles P-C4'-P energy: -26.666 tors. eta vs tors. theta energy: -62.275 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 267 Temperature: 1.050000 Total energy: -592.297275 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.297275 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.297275 (E_RNA) where: Base-Base interactions energy: -408.689 where: short stacking energy: -176.237 Base-Backbone interact. energy: -1.324 local terms energy: -182.284162 where: bonds (distance) C4'-P energy: -37.536 bonds (distance) P-C4' energy: -27.655 flat angles C4'-P-C4' energy: -42.165 flat angles P-C4'-P energy: -21.686 tors. eta vs tors. theta energy: -53.242 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 267 Temperature: 1.100000 Total energy: -613.391194 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -613.391194 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -613.391194 (E_RNA) where: Base-Base interactions energy: -405.878 where: short stacking energy: -188.474 Base-Backbone interact. energy: -0.397 local terms energy: -207.116353 where: bonds (distance) C4'-P energy: -39.429 bonds (distance) P-C4' energy: -32.875 flat angles C4'-P-C4' energy: -46.200 flat angles P-C4'-P energy: -22.896 tors. eta vs tors. theta energy: -65.716 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: 8 ===================================== Write number: 267 Temperature: 1.150000 Total energy: -576.412119 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.412119 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.412119 (E_RNA) where: Base-Base interactions energy: -403.800 where: short stacking energy: -162.347 Base-Backbone interact. energy: 1.270 local terms energy: -173.881292 where: bonds (distance) C4'-P energy: -19.606 bonds (distance) P-C4' energy: -42.746 flat angles C4'-P-C4' energy: -36.430 flat angles P-C4'-P energy: -27.163 tors. eta vs tors. theta energy: -47.936 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 267 Temperature: 1.200000 Total energy: -402.817625 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -402.817625 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -402.817625 (E_RNA) where: Base-Base interactions energy: -257.933 where: short stacking energy: -123.799 Base-Backbone interact. energy: -0.442 local terms energy: -144.441984 where: bonds (distance) C4'-P energy: -21.928 bonds (distance) P-C4' energy: -33.986 flat angles C4'-P-C4' energy: -34.197 flat angles P-C4'-P energy: -30.712 tors. eta vs tors. theta energy: -23.619 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 267 Temperature: 1.250000 Total energy: -419.219195 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -419.219195 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -419.219195 (E_RNA) where: Base-Base interactions energy: -264.994 where: short stacking energy: -127.153 Base-Backbone interact. energy: -1.590 local terms energy: -152.635204 where: bonds (distance) C4'-P energy: -34.339 bonds (distance) P-C4' energy: -37.815 flat angles C4'-P-C4' energy: -30.634 flat angles P-C4'-P energy: -22.428 tors. eta vs tors. theta energy: -27.419 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: 9, replica: 9 ===================================== Write number: 267 Temperature: 1.300000 Total energy: -313.517178 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -313.517178 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -313.517178 (E_RNA) where: Base-Base interactions energy: -174.249 where: short stacking energy: -99.195 Base-Backbone interact. energy: -0.656 local terms energy: -138.612666 where: bonds (distance) C4'-P energy: -24.161 bonds (distance) P-C4' energy: -39.201 flat angles C4'-P-C4' energy: -33.051 flat angles P-C4'-P energy: -23.376 tors. eta vs tors. theta energy: -18.824 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 267 Temperature: 1.350000 Total energy: -181.463133 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -181.463133 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -181.463133 (E_RNA) where: Base-Base interactions energy: -83.169 where: short stacking energy: -50.613 Base-Backbone interact. energy: -0.226 local terms energy: -98.067922 where: bonds (distance) C4'-P energy: -33.056 bonds (distance) P-C4' energy: -34.130 flat angles C4'-P-C4' energy: -29.670 flat angles P-C4'-P energy: -17.669 tors. eta vs tors. theta energy: 16.457 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 268 Temperature: 0.900000 Total energy: -702.346058 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -702.346058 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -702.346058 (E_RNA) where: Base-Base interactions energy: -478.051 where: short stacking energy: -190.163 Base-Backbone interact. energy: -0.178 local terms energy: -224.116324 where: bonds (distance) C4'-P energy: -41.898 bonds (distance) P-C4' energy: -47.799 flat angles C4'-P-C4' energy: -42.363 flat angles P-C4'-P energy: -31.888 tors. eta vs tors. theta energy: -60.169 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: 3 ===================================== Write number: 268 Temperature: 0.950000 Total energy: -685.447422 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -685.447422 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -685.447422 (E_RNA) where: Base-Base interactions energy: -470.424 where: short stacking energy: -182.999 Base-Backbone interact. energy: -0.770 local terms energy: -214.252986 where: bonds (distance) C4'-P energy: -39.480 bonds (distance) P-C4' energy: -37.023 flat angles C4'-P-C4' energy: -46.993 flat angles P-C4'-P energy: -33.527 tors. eta vs tors. theta energy: -57.229 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: 2 ===================================== Write number: 268 Temperature: 1.000000 Total energy: -643.089243 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -643.089243 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -643.089243 (E_RNA) where: Base-Base interactions energy: -432.711 where: short stacking energy: -201.550 Base-Backbone interact. energy: 2.189 local terms energy: -212.566601 where: bonds (distance) C4'-P energy: -30.974 bonds (distance) P-C4' energy: -45.241 flat angles C4'-P-C4' energy: -44.914 flat angles P-C4'-P energy: -31.181 tors. eta vs tors. theta energy: -60.257 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 268 Temperature: 1.050000 Total energy: -603.270256 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.270256 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.270256 (E_RNA) where: Base-Base interactions energy: -405.505 where: short stacking energy: -171.575 Base-Backbone interact. energy: -0.603 local terms energy: -197.162186 where: bonds (distance) C4'-P energy: -45.949 bonds (distance) P-C4' energy: -34.619 flat angles C4'-P-C4' energy: -49.041 flat angles P-C4'-P energy: -22.472 tors. eta vs tors. theta energy: -45.081 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: 8 ===================================== Write number: 268 Temperature: 1.100000 Total energy: -589.665431 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.665431 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.665431 (E_RNA) where: Base-Base interactions energy: -401.552 where: short stacking energy: -176.067 Base-Backbone interact. energy: 0.562 local terms energy: -188.674957 where: bonds (distance) C4'-P energy: -30.152 bonds (distance) P-C4' energy: -40.922 flat angles C4'-P-C4' energy: -36.780 flat angles P-C4'-P energy: -31.269 tors. eta vs tors. theta energy: -49.551 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: 268 Temperature: 1.150000 Total energy: -608.128924 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.128924 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.128924 (E_RNA) where: Base-Base interactions energy: -410.100 where: short stacking energy: -154.019 Base-Backbone interact. energy: -1.318 local terms energy: -196.710298 where: bonds (distance) C4'-P energy: -37.540 bonds (distance) P-C4' energy: -35.520 flat angles C4'-P-C4' energy: -37.147 flat angles P-C4'-P energy: -31.960 tors. eta vs tors. theta energy: -54.544 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 268 Temperature: 1.200000 Total energy: -436.687284 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -436.687284 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -436.687284 (E_RNA) where: Base-Base interactions energy: -275.238 where: short stacking energy: -135.409 Base-Backbone interact. energy: -0.819 local terms energy: -160.630086 where: bonds (distance) C4'-P energy: -33.251 bonds (distance) P-C4' energy: -40.397 flat angles C4'-P-C4' energy: -34.183 flat angles P-C4'-P energy: -23.322 tors. eta vs tors. theta energy: -29.477 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 268 Temperature: 1.250000 Total energy: -358.108113 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -358.108113 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -358.108113 (E_RNA) where: Base-Base interactions energy: -229.006 where: short stacking energy: -96.492 Base-Backbone interact. energy: -0.784 local terms energy: -128.318127 where: bonds (distance) C4'-P energy: -30.792 bonds (distance) P-C4' energy: -34.328 flat angles C4'-P-C4' energy: -33.406 flat angles P-C4'-P energy: -13.717 tors. eta vs tors. theta energy: -16.075 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: 9 ===================================== Write number: 268 Temperature: 1.300000 Total energy: -336.054076 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -336.054076 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -336.054076 (E_RNA) where: Base-Base interactions energy: -200.983 where: short stacking energy: -103.769 Base-Backbone interact. energy: -0.600 local terms energy: -134.471097 where: bonds (distance) C4'-P energy: -31.781 bonds (distance) P-C4' energy: -35.243 flat angles C4'-P-C4' energy: -23.545 flat angles P-C4'-P energy: -26.339 tors. eta vs tors. theta energy: -17.563 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 268 Temperature: 1.350000 Total energy: -183.534759 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -183.534759 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -183.534759 (E_RNA) where: Base-Base interactions energy: -71.284 where: short stacking energy: -56.776 Base-Backbone interact. energy: 2.313 local terms energy: -114.563371 where: bonds (distance) C4'-P energy: -36.159 bonds (distance) P-C4' energy: -33.760 flat angles C4'-P-C4' energy: -26.272 flat angles P-C4'-P energy: -20.646 tors. eta vs tors. theta energy: 2.273 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: 269 Temperature: 0.900000 Total energy: -699.021366 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -699.021366 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -699.021366 (E_RNA) where: Base-Base interactions energy: -466.273 where: short stacking energy: -196.930 Base-Backbone interact. energy: -0.499 local terms energy: -232.249218 where: bonds (distance) C4'-P energy: -39.253 bonds (distance) P-C4' energy: -49.797 flat angles C4'-P-C4' energy: -41.513 flat angles P-C4'-P energy: -36.505 tors. eta vs tors. theta energy: -65.180 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 269 Temperature: 0.950000 Total energy: -679.273827 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -679.273827 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -679.273827 (E_RNA) where: Base-Base interactions energy: -465.146 where: short stacking energy: -177.584 Base-Backbone interact. energy: -1.453 local terms energy: -212.674499 where: bonds (distance) C4'-P energy: -37.055 bonds (distance) P-C4' energy: -38.961 flat angles C4'-P-C4' energy: -47.389 flat angles P-C4'-P energy: -32.998 tors. eta vs tors. theta energy: -56.271 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: 2 ===================================== Write number: 269 Temperature: 1.000000 Total energy: -658.214462 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -658.214462 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -658.214462 (E_RNA) where: Base-Base interactions energy: -433.430 where: short stacking energy: -214.302 Base-Backbone interact. energy: -0.055 local terms energy: -224.729098 where: bonds (distance) C4'-P energy: -40.761 bonds (distance) P-C4' energy: -41.382 flat angles C4'-P-C4' energy: -43.056 flat angles P-C4'-P energy: -32.958 tors. eta vs tors. theta energy: -66.573 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: 1 ===================================== Write number: 269 Temperature: 1.050000 Total energy: -621.350503 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -621.350503 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -621.350503 (E_RNA) where: Base-Base interactions energy: -427.250 where: short stacking energy: -177.869 Base-Backbone interact. energy: -1.223 local terms energy: -192.877520 where: bonds (distance) C4'-P energy: -31.598 bonds (distance) P-C4' energy: -38.899 flat angles C4'-P-C4' energy: -43.876 flat angles P-C4'-P energy: -30.998 tors. eta vs tors. theta energy: -47.507 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: 8 ===================================== Write number: 269 Temperature: 1.100000 Total energy: -605.340949 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.340949 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.340949 (E_RNA) where: Base-Base interactions energy: -420.958 where: short stacking energy: -178.273 Base-Backbone interact. energy: -0.342 local terms energy: -184.041477 where: bonds (distance) C4'-P energy: -41.009 bonds (distance) P-C4' energy: -25.782 flat angles C4'-P-C4' energy: -36.763 flat angles P-C4'-P energy: -29.012 tors. eta vs tors. theta energy: -51.475 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: 269 Temperature: 1.150000 Total energy: -593.131947 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.131947 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.131947 (E_RNA) where: Base-Base interactions energy: -405.068 where: short stacking energy: -184.807 Base-Backbone interact. energy: -0.565 local terms energy: -187.498929 where: bonds (distance) C4'-P energy: -39.074 bonds (distance) P-C4' energy: -33.620 flat angles C4'-P-C4' energy: -40.504 flat angles P-C4'-P energy: -20.968 tors. eta vs tors. theta energy: -53.332 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 269 Temperature: 1.200000 Total energy: -453.389030 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -453.389030 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -453.389030 (E_RNA) where: Base-Base interactions energy: -282.449 where: short stacking energy: -129.317 Base-Backbone interact. energy: -0.004 local terms energy: -170.936203 where: bonds (distance) C4'-P energy: -37.698 bonds (distance) P-C4' energy: -43.390 flat angles C4'-P-C4' energy: -35.597 flat angles P-C4'-P energy: -24.396 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: 8, replica: 9 ===================================== Write number: 269 Temperature: 1.250000 Total energy: -325.137780 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -325.137780 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -325.137780 (E_RNA) where: Base-Base interactions energy: -188.339 where: short stacking energy: -93.765 Base-Backbone interact. energy: -1.557 local terms energy: -135.241614 where: bonds (distance) C4'-P energy: -39.456 bonds (distance) P-C4' energy: -19.933 flat angles C4'-P-C4' energy: -36.073 flat angles P-C4'-P energy: -20.843 tors. eta vs tors. theta energy: -18.937 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 269 Temperature: 1.300000 Total energy: -369.617137 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -369.617137 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -369.617137 (E_RNA) where: Base-Base interactions energy: -225.196 where: short stacking energy: -118.785 Base-Backbone interact. energy: -0.095 local terms energy: -144.326349 where: bonds (distance) C4'-P energy: -30.122 bonds (distance) P-C4' energy: -26.291 flat angles C4'-P-C4' energy: -32.295 flat angles P-C4'-P energy: -28.085 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: 10, replica: 10 ===================================== Write number: 269 Temperature: 1.350000 Total energy: -200.675565 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -200.675565 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -200.675565 (E_RNA) where: Base-Base interactions energy: -103.185 where: short stacking energy: -54.275 Base-Backbone interact. energy: 0.685 local terms energy: -98.174936 where: bonds (distance) C4'-P energy: -33.805 bonds (distance) P-C4' energy: -27.423 flat angles C4'-P-C4' energy: -21.848 flat angles P-C4'-P energy: -16.717 tors. eta vs tors. theta energy: 1.618 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 270 Temperature: 0.900000 Total energy: -693.335181 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -693.335181 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -693.335181 (E_RNA) where: Base-Base interactions energy: -473.649 where: short stacking energy: -201.499 Base-Backbone interact. energy: -0.541 local terms energy: -219.144909 where: bonds (distance) C4'-P energy: -39.149 bonds (distance) P-C4' energy: -45.642 flat angles C4'-P-C4' energy: -48.074 flat angles P-C4'-P energy: -32.169 tors. eta vs tors. theta energy: -54.111 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: 2, replica: 4 ===================================== Write number: 270 Temperature: 0.950000 Total energy: -685.191143 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -685.191143 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -685.191143 (E_RNA) where: Base-Base interactions energy: -468.062 where: short stacking energy: -208.360 Base-Backbone interact. energy: -0.769 local terms energy: -216.359651 where: bonds (distance) C4'-P energy: -36.003 bonds (distance) P-C4' energy: -39.615 flat angles C4'-P-C4' energy: -43.624 flat angles P-C4'-P energy: -37.168 tors. eta vs tors. theta energy: -59.949 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 270 Temperature: 1.000000 Total energy: -669.079239 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -669.079239 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -669.079239 (E_RNA) where: Base-Base interactions energy: -450.311 where: short stacking energy: -204.413 Base-Backbone interact. energy: -0.402 local terms energy: -218.365922 where: bonds (distance) C4'-P energy: -44.197 bonds (distance) P-C4' energy: -33.477 flat angles C4'-P-C4' energy: -44.529 flat angles P-C4'-P energy: -29.223 tors. eta vs tors. theta energy: -66.941 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: 1 ===================================== Write number: 270 Temperature: 1.050000 Total energy: -603.704227 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.704227 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.704227 (E_RNA) where: Base-Base interactions energy: -408.271 where: short stacking energy: -164.853 Base-Backbone interact. energy: -2.657 local terms energy: -192.775914 where: bonds (distance) C4'-P energy: -43.263 bonds (distance) P-C4' energy: -42.954 flat angles C4'-P-C4' energy: -39.364 flat angles P-C4'-P energy: -24.102 tors. eta vs tors. theta energy: -43.094 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 270 Temperature: 1.100000 Total energy: -604.418970 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.418970 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.418970 (E_RNA) where: Base-Base interactions energy: -423.873 where: short stacking energy: -186.755 Base-Backbone interact. energy: -1.607 local terms energy: -178.938990 where: bonds (distance) C4'-P energy: -32.367 bonds (distance) P-C4' energy: -37.204 flat angles C4'-P-C4' energy: -40.371 flat angles P-C4'-P energy: -24.379 tors. eta vs tors. theta energy: -44.618 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 270 Temperature: 1.150000 Total energy: -569.085058 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.085058 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.085058 (E_RNA) where: Base-Base interactions energy: -388.073 where: short stacking energy: -171.181 Base-Backbone interact. energy: -0.199 local terms energy: -180.812656 where: bonds (distance) C4'-P energy: -30.752 bonds (distance) P-C4' energy: -43.980 flat angles C4'-P-C4' energy: -32.126 flat angles P-C4'-P energy: -23.578 tors. eta vs tors. theta energy: -50.377 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: 7, replica: 6 ===================================== Write number: 270 Temperature: 1.200000 Total energy: -464.026027 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -464.026027 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -464.026027 (E_RNA) where: Base-Base interactions energy: -296.023 where: short stacking energy: -145.628 Base-Backbone interact. energy: 0.066 local terms energy: -168.068834 where: bonds (distance) C4'-P energy: -40.140 bonds (distance) P-C4' energy: -39.610 flat angles C4'-P-C4' energy: -34.095 flat angles P-C4'-P energy: -18.439 tors. eta vs tors. theta energy: -35.785 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: 8, replica: 9 ===================================== Write number: 270 Temperature: 1.250000 Total energy: -348.923156 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -348.923156 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -348.923156 (E_RNA) where: Base-Base interactions energy: -212.703 where: short stacking energy: -94.759 Base-Backbone interact. energy: 0.636 local terms energy: -136.856311 where: bonds (distance) C4'-P energy: -26.067 bonds (distance) P-C4' energy: -39.629 flat angles C4'-P-C4' energy: -28.164 flat angles P-C4'-P energy: -25.869 tors. eta vs tors. theta energy: -17.126 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: 270 Temperature: 1.300000 Total energy: -384.228964 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -384.228964 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -384.228964 (E_RNA) where: Base-Base interactions energy: -253.332 where: short stacking energy: -108.368 Base-Backbone interact. energy: 0.030 local terms energy: -130.926540 where: bonds (distance) C4'-P energy: -33.730 bonds (distance) P-C4' energy: -27.090 flat angles C4'-P-C4' energy: -29.786 flat angles P-C4'-P energy: -20.152 tors. eta vs tors. theta energy: -20.168 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: 10 ===================================== Write number: 270 Temperature: 1.350000 Total energy: -204.110709 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -204.110709 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -204.110709 (E_RNA) where: Base-Base interactions energy: -88.119 where: short stacking energy: -51.787 Base-Backbone interact. energy: 0.133 local terms energy: -116.124816 where: bonds (distance) C4'-P energy: -31.116 bonds (distance) P-C4' energy: -35.139 flat angles C4'-P-C4' energy: -30.276 flat angles P-C4'-P energy: -21.944 tors. eta vs tors. theta energy: 2.350 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 271 Temperature: 0.900000 Total energy: -700.515961 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -700.515961 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -700.515961 (E_RNA) where: Base-Base interactions energy: -482.656 where: short stacking energy: -191.698 Base-Backbone interact. energy: -0.970 local terms energy: -216.889758 where: bonds (distance) C4'-P energy: -43.420 bonds (distance) P-C4' energy: -47.067 flat angles C4'-P-C4' energy: -44.610 flat angles P-C4'-P energy: -27.760 tors. eta vs tors. theta energy: -54.032 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: 2 ===================================== Write number: 271 Temperature: 0.950000 Total energy: -665.748242 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -665.748242 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -665.748242 (E_RNA) where: Base-Base interactions energy: -453.152 where: short stacking energy: -200.767 Base-Backbone interact. energy: 0.399 local terms energy: -212.994996 where: bonds (distance) C4'-P energy: -44.159 bonds (distance) P-C4' energy: -29.590 flat angles C4'-P-C4' energy: -43.545 flat angles P-C4'-P energy: -30.135 tors. eta vs tors. theta energy: -65.566 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 271 Temperature: 1.000000 Total energy: -667.146149 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -667.146149 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -667.146149 (E_RNA) where: Base-Base interactions energy: -457.938 where: short stacking energy: -205.111 Base-Backbone interact. energy: -0.066 local terms energy: -209.141960 where: bonds (distance) C4'-P energy: -32.419 bonds (distance) P-C4' energy: -34.528 flat angles C4'-P-C4' energy: -47.320 flat angles P-C4'-P energy: -34.340 tors. eta vs tors. theta energy: -60.535 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 271 Temperature: 1.050000 Total energy: -611.204735 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.204735 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.204735 (E_RNA) where: Base-Base interactions energy: -418.993 where: short stacking energy: -181.087 Base-Backbone interact. energy: -0.572 local terms energy: -191.640318 where: bonds (distance) C4'-P energy: -39.104 bonds (distance) P-C4' energy: -39.127 flat angles C4'-P-C4' energy: -34.203 flat angles P-C4'-P energy: -28.624 tors. eta vs tors. theta energy: -50.582 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: 8 ===================================== Write number: 271 Temperature: 1.100000 Total energy: -591.714839 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.714839 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.714839 (E_RNA) where: Base-Base interactions energy: -403.057 where: short stacking energy: -186.894 Base-Backbone interact. energy: 0.281 local terms energy: -188.938600 where: bonds (distance) C4'-P energy: -40.573 bonds (distance) P-C4' energy: -39.720 flat angles C4'-P-C4' energy: -36.953 flat angles P-C4'-P energy: -27.798 tors. eta vs tors. theta energy: -43.894 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 271 Temperature: 1.150000 Total energy: -536.957013 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.957013 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.957013 (E_RNA) where: Base-Base interactions energy: -357.090 where: short stacking energy: -153.746 Base-Backbone interact. energy: -0.478 local terms energy: -179.389472 where: bonds (distance) C4'-P energy: -38.481 bonds (distance) P-C4' energy: -34.969 flat angles C4'-P-C4' energy: -37.165 flat angles P-C4'-P energy: -27.460 tors. eta vs tors. theta energy: -41.315 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 271 Temperature: 1.200000 Total energy: -409.566004 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -409.566004 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -409.566004 (E_RNA) where: Base-Base interactions energy: -252.099 where: short stacking energy: -117.818 Base-Backbone interact. energy: -0.201 local terms energy: -157.265779 where: bonds (distance) C4'-P energy: -34.191 bonds (distance) P-C4' energy: -40.313 flat angles C4'-P-C4' energy: -36.694 flat angles P-C4'-P energy: -23.790 tors. eta vs tors. theta energy: -22.279 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 271 Temperature: 1.250000 Total energy: -379.386639 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -379.386639 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -379.386639 (E_RNA) where: Base-Base interactions energy: -225.371 where: short stacking energy: -102.996 Base-Backbone interact. energy: -2.454 local terms energy: -151.562040 where: bonds (distance) C4'-P energy: -32.510 bonds (distance) P-C4' energy: -41.614 flat angles C4'-P-C4' energy: -31.210 flat angles P-C4'-P energy: -23.212 tors. eta vs tors. theta energy: -23.016 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: 9 ===================================== Write number: 271 Temperature: 1.300000 Total energy: -331.191899 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -331.191899 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -331.191899 (E_RNA) where: Base-Base interactions energy: -194.175 where: short stacking energy: -105.797 Base-Backbone interact. energy: 0.934 local terms energy: -137.949931 where: bonds (distance) C4'-P energy: -23.591 bonds (distance) P-C4' energy: -34.690 flat angles C4'-P-C4' energy: -37.975 flat angles P-C4'-P energy: -20.394 tors. eta vs tors. theta energy: -21.299 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: 10, replica: 10 ===================================== Write number: 271 Temperature: 1.350000 Total energy: -177.013574 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -177.013574 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -177.013574 (E_RNA) where: Base-Base interactions energy: -68.808 where: short stacking energy: -53.323 Base-Backbone interact. energy: 2.316 local terms energy: -110.521726 where: bonds (distance) C4'-P energy: -36.682 bonds (distance) P-C4' energy: -34.620 flat angles C4'-P-C4' energy: -33.604 flat angles P-C4'-P energy: -9.813 tors. eta vs tors. theta energy: 4.198 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: 272 Temperature: 0.900000 Total energy: -701.535902 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -701.535902 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -701.535902 (E_RNA) where: Base-Base interactions energy: -479.291 where: short stacking energy: -191.087 Base-Backbone interact. energy: -0.852 local terms energy: -221.392606 where: bonds (distance) C4'-P energy: -38.197 bonds (distance) P-C4' energy: -45.706 flat angles C4'-P-C4' energy: -47.474 flat angles P-C4'-P energy: -33.826 tors. eta vs tors. theta energy: -56.189 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 272 Temperature: 0.950000 Total energy: -677.716270 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -677.716270 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -677.716270 (E_RNA) where: Base-Base interactions energy: -468.395 where: short stacking energy: -213.000 Base-Backbone interact. energy: -1.018 local terms energy: -208.303679 where: bonds (distance) C4'-P energy: -42.009 bonds (distance) P-C4' energy: -33.725 flat angles C4'-P-C4' energy: -43.018 flat angles P-C4'-P energy: -30.152 tors. eta vs tors. theta energy: -59.399 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 272 Temperature: 1.000000 Total energy: -657.604253 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -657.604253 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -657.604253 (E_RNA) where: Base-Base interactions energy: -447.920 where: short stacking energy: -195.343 Base-Backbone interact. energy: -1.016 local terms energy: -208.668246 where: bonds (distance) C4'-P energy: -41.477 bonds (distance) P-C4' energy: -42.667 flat angles C4'-P-C4' energy: -38.520 flat angles P-C4'-P energy: -31.465 tors. eta vs tors. theta energy: -54.539 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 272 Temperature: 1.050000 Total energy: -601.129223 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.129223 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.129223 (E_RNA) where: Base-Base interactions energy: -409.393 where: short stacking energy: -163.437 Base-Backbone interact. energy: -0.197 local terms energy: -191.539674 where: bonds (distance) C4'-P energy: -41.895 bonds (distance) P-C4' energy: -45.555 flat angles C4'-P-C4' energy: -40.144 flat angles P-C4'-P energy: -18.857 tors. eta vs tors. theta energy: -45.089 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 272 Temperature: 1.100000 Total energy: -580.938746 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.938746 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.938746 (E_RNA) where: Base-Base interactions energy: -403.505 where: short stacking energy: -174.418 Base-Backbone interact. energy: 0.143 local terms energy: -177.577197 where: bonds (distance) C4'-P energy: -27.201 bonds (distance) P-C4' energy: -26.933 flat angles C4'-P-C4' energy: -40.977 flat angles P-C4'-P energy: -30.097 tors. eta vs tors. theta energy: -52.369 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 272 Temperature: 1.150000 Total energy: -523.946226 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.946226 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.946226 (E_RNA) where: Base-Base interactions energy: -349.800 where: short stacking energy: -149.314 Base-Backbone interact. energy: -0.556 local terms energy: -173.589829 where: bonds (distance) C4'-P energy: -37.533 bonds (distance) P-C4' energy: -44.648 flat angles C4'-P-C4' energy: -36.201 flat angles P-C4'-P energy: -17.686 tors. eta vs tors. theta energy: -37.522 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 272 Temperature: 1.200000 Total energy: -402.573040 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -402.573040 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -402.573040 (E_RNA) where: Base-Base interactions energy: -246.009 where: short stacking energy: -124.150 Base-Backbone interact. energy: -0.563 local terms energy: -156.000524 where: bonds (distance) C4'-P energy: -24.301 bonds (distance) P-C4' energy: -37.490 flat angles C4'-P-C4' energy: -43.357 flat angles P-C4'-P energy: -18.807 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: 8, replica: 6 ===================================== Write number: 272 Temperature: 1.250000 Total energy: -391.050268 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -391.050268 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -391.050268 (E_RNA) where: Base-Base interactions energy: -243.004 where: short stacking energy: -117.090 Base-Backbone interact. energy: 1.070 local terms energy: -149.116339 where: bonds (distance) C4'-P energy: -31.890 bonds (distance) P-C4' energy: -40.403 flat angles C4'-P-C4' energy: -38.177 flat angles P-C4'-P energy: -22.288 tors. eta vs tors. theta energy: -16.359 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: 9, replica: 9 ===================================== Write number: 272 Temperature: 1.300000 Total energy: -290.828650 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -290.828650 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -290.828650 (E_RNA) where: Base-Base interactions energy: -150.037 where: short stacking energy: -86.026 Base-Backbone interact. energy: -0.278 local terms energy: -140.513319 where: bonds (distance) C4'-P energy: -35.759 bonds (distance) P-C4' energy: -34.838 flat angles C4'-P-C4' energy: -35.718 flat angles P-C4'-P energy: -22.244 tors. eta vs tors. theta energy: -11.954 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 272 Temperature: 1.350000 Total energy: -197.914151 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -197.914151 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -197.914151 (E_RNA) where: Base-Base interactions energy: -80.321 where: short stacking energy: -58.669 Base-Backbone interact. energy: -1.083 local terms energy: -116.509958 where: bonds (distance) C4'-P energy: -40.218 bonds (distance) P-C4' energy: -35.019 flat angles C4'-P-C4' energy: -34.957 flat angles P-C4'-P energy: -17.195 tors. eta vs tors. theta energy: 10.879 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: 3 ===================================== Write number: 273 Temperature: 0.900000 Total energy: -696.731159 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -696.731159 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -696.731159 (E_RNA) where: Base-Base interactions energy: -485.631 where: short stacking energy: -179.028 Base-Backbone interact. energy: -1.087 local terms energy: -210.012836 where: bonds (distance) C4'-P energy: -39.161 bonds (distance) P-C4' energy: -44.162 flat angles C4'-P-C4' energy: -46.114 flat angles P-C4'-P energy: -26.588 tors. eta vs tors. theta energy: -53.987 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: 2 ===================================== Write number: 273 Temperature: 0.950000 Total energy: -664.311347 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -664.311347 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -664.311347 (E_RNA) where: Base-Base interactions energy: -449.360 where: short stacking energy: -193.944 Base-Backbone interact. energy: -0.156 local terms energy: -214.795835 where: bonds (distance) C4'-P energy: -33.019 bonds (distance) P-C4' energy: -43.220 flat angles C4'-P-C4' energy: -43.743 flat angles P-C4'-P energy: -33.044 tors. eta vs tors. theta energy: -61.770 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: 4 ===================================== Write number: 273 Temperature: 1.000000 Total energy: -681.237745 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -681.237745 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -681.237745 (E_RNA) where: Base-Base interactions energy: -472.537 where: short stacking energy: -201.299 Base-Backbone interact. energy: -0.193 local terms energy: -208.507481 where: bonds (distance) C4'-P energy: -38.194 bonds (distance) P-C4' energy: -34.804 flat angles C4'-P-C4' energy: -38.468 flat angles P-C4'-P energy: -34.247 tors. eta vs tors. theta energy: -62.794 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 273 Temperature: 1.050000 Total energy: -599.409980 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.409980 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.409980 (E_RNA) where: Base-Base interactions energy: -404.290 where: short stacking energy: -175.484 Base-Backbone interact. energy: -0.971 local terms energy: -194.149641 where: bonds (distance) C4'-P energy: -35.536 bonds (distance) P-C4' energy: -41.394 flat angles C4'-P-C4' energy: -40.490 flat angles P-C4'-P energy: -25.312 tors. eta vs tors. theta energy: -51.418 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: 5, replica: 1 ===================================== Write number: 273 Temperature: 1.100000 Total energy: -572.706489 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.706489 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.706489 (E_RNA) where: Base-Base interactions energy: -376.877 where: short stacking energy: -157.177 Base-Backbone interact. energy: -0.028 local terms energy: -195.801932 where: bonds (distance) C4'-P energy: -45.050 bonds (distance) P-C4' energy: -46.761 flat angles C4'-P-C4' energy: -40.240 flat angles P-C4'-P energy: -22.926 tors. eta vs tors. theta energy: -40.825 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: 273 Temperature: 1.150000 Total energy: -566.226653 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.226653 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.226653 (E_RNA) where: Base-Base interactions energy: -380.261 where: short stacking energy: -158.258 Base-Backbone interact. energy: -0.729 local terms energy: -185.236473 where: bonds (distance) C4'-P energy: -34.654 bonds (distance) P-C4' energy: -42.436 flat angles C4'-P-C4' energy: -36.238 flat angles P-C4'-P energy: -23.987 tors. eta vs tors. theta energy: -47.921 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: 5 ===================================== Write number: 273 Temperature: 1.200000 Total energy: -400.953068 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -400.953068 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -400.953068 (E_RNA) where: Base-Base interactions energy: -255.309 where: short stacking energy: -118.942 Base-Backbone interact. energy: -0.610 local terms energy: -145.034640 where: bonds (distance) C4'-P energy: -31.667 bonds (distance) P-C4' energy: -29.894 flat angles C4'-P-C4' energy: -33.866 flat angles P-C4'-P energy: -24.887 tors. eta vs tors. theta energy: -24.721 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: 6 ===================================== Write number: 273 Temperature: 1.250000 Total energy: -412.467689 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -412.467689 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -412.467689 (E_RNA) where: Base-Base interactions energy: -254.303 where: short stacking energy: -113.985 Base-Backbone interact. energy: -0.989 local terms energy: -157.175187 where: bonds (distance) C4'-P energy: -37.916 bonds (distance) P-C4' energy: -26.549 flat angles C4'-P-C4' energy: -32.807 flat angles P-C4'-P energy: -28.942 tors. eta vs tors. theta energy: -30.961 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: 9 ===================================== Write number: 273 Temperature: 1.300000 Total energy: -286.443550 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -286.443550 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -286.443550 (E_RNA) where: Base-Base interactions energy: -159.606 where: short stacking energy: -84.460 Base-Backbone interact. energy: -0.607 local terms energy: -126.231048 where: bonds (distance) C4'-P energy: -30.050 bonds (distance) P-C4' energy: -33.607 flat angles C4'-P-C4' energy: -27.748 flat angles P-C4'-P energy: -27.074 tors. eta vs tors. theta energy: -7.753 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: 10, replica: 10 ===================================== Write number: 273 Temperature: 1.350000 Total energy: -182.194909 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -182.194909 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -182.194909 (E_RNA) where: Base-Base interactions energy: -62.014 where: short stacking energy: -52.259 Base-Backbone interact. energy: 0.381 local terms energy: -120.561863 where: bonds (distance) C4'-P energy: -28.447 bonds (distance) P-C4' energy: -37.491 flat angles C4'-P-C4' energy: -34.159 flat angles P-C4'-P energy: -25.043 tors. eta vs tors. theta energy: 4.578 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 274 Temperature: 0.900000 Total energy: -705.400956 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -705.400956 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -705.400956 (E_RNA) where: Base-Base interactions energy: -483.183 where: short stacking energy: -206.537 Base-Backbone interact. energy: 0.389 local terms energy: -222.606883 where: bonds (distance) C4'-P energy: -44.017 bonds (distance) P-C4' energy: -43.422 flat angles C4'-P-C4' energy: -47.831 flat angles P-C4'-P energy: -32.014 tors. eta vs tors. theta energy: -55.322 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 274 Temperature: 0.950000 Total energy: -661.293513 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -661.293513 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -661.293513 (E_RNA) where: Base-Base interactions energy: -445.929 where: short stacking energy: -200.727 Base-Backbone interact. energy: -0.079 local terms energy: -215.285466 where: bonds (distance) C4'-P energy: -35.927 bonds (distance) P-C4' energy: -43.703 flat angles C4'-P-C4' energy: -43.428 flat angles P-C4'-P energy: -26.606 tors. eta vs tors. theta energy: -65.622 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 274 Temperature: 1.000000 Total energy: -661.712969 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -661.712969 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -661.712969 (E_RNA) where: Base-Base interactions energy: -451.928 where: short stacking energy: -194.162 Base-Backbone interact. energy: -0.912 local terms energy: -208.872959 where: bonds (distance) C4'-P energy: -38.335 bonds (distance) P-C4' energy: -34.008 flat angles C4'-P-C4' energy: -44.381 flat angles P-C4'-P energy: -34.423 tors. eta vs tors. theta energy: -57.727 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 274 Temperature: 1.050000 Total energy: -601.420063 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.420063 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.420063 (E_RNA) where: Base-Base interactions energy: -404.317 where: short stacking energy: -178.205 Base-Backbone interact. energy: -0.904 local terms energy: -196.199288 where: bonds (distance) C4'-P energy: -37.493 bonds (distance) P-C4' energy: -35.712 flat angles C4'-P-C4' energy: -45.082 flat angles P-C4'-P energy: -23.541 tors. eta vs tors. theta energy: -54.372 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 274 Temperature: 1.100000 Total energy: -573.807866 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.807866 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.807866 (E_RNA) where: Base-Base interactions energy: -398.314 where: short stacking energy: -163.814 Base-Backbone interact. energy: -1.666 local terms energy: -173.827708 where: bonds (distance) C4'-P energy: -28.475 bonds (distance) P-C4' energy: -38.750 flat angles C4'-P-C4' energy: -38.796 flat angles P-C4'-P energy: -24.693 tors. eta vs tors. theta energy: -43.114 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 274 Temperature: 1.150000 Total energy: -534.919414 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.919414 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.919414 (E_RNA) where: Base-Base interactions energy: -346.764 where: short stacking energy: -154.570 Base-Backbone interact. energy: -0.126 local terms energy: -188.029230 where: bonds (distance) C4'-P energy: -34.140 bonds (distance) P-C4' energy: -35.832 flat angles C4'-P-C4' energy: -42.960 flat angles P-C4'-P energy: -30.893 tors. eta vs tors. theta energy: -44.204 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: 7, replica: 6 ===================================== Write number: 274 Temperature: 1.200000 Total energy: -412.188282 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -412.188282 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -412.188282 (E_RNA) where: Base-Base interactions energy: -250.367 where: short stacking energy: -116.308 Base-Backbone interact. energy: -0.562 local terms energy: -161.259709 where: bonds (distance) C4'-P energy: -35.475 bonds (distance) P-C4' energy: -33.884 flat angles C4'-P-C4' energy: -44.685 flat angles P-C4'-P energy: -23.138 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: 8, replica: 5 ===================================== Write number: 274 Temperature: 1.250000 Total energy: -400.440594 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -400.440594 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -400.440594 (E_RNA) where: Base-Base interactions energy: -248.547 where: short stacking energy: -115.708 Base-Backbone interact. energy: 0.019 local terms energy: -151.913228 where: bonds (distance) C4'-P energy: -40.568 bonds (distance) P-C4' energy: -39.732 flat angles C4'-P-C4' energy: -32.176 flat angles P-C4'-P energy: -23.013 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: 9, replica: 9 ===================================== Write number: 274 Temperature: 1.300000 Total energy: -308.547897 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -308.547897 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -308.547897 (E_RNA) where: Base-Base interactions energy: -166.943 where: short stacking energy: -95.721 Base-Backbone interact. energy: -1.370 local terms energy: -140.234619 where: bonds (distance) C4'-P energy: -33.744 bonds (distance) P-C4' energy: -36.083 flat angles C4'-P-C4' energy: -29.894 flat angles P-C4'-P energy: -27.183 tors. eta vs tors. theta energy: -13.331 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: 10 ===================================== Write number: 274 Temperature: 1.350000 Total energy: -195.876692 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -195.876692 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -195.876692 (E_RNA) where: Base-Base interactions energy: -72.439 where: short stacking energy: -51.758 Base-Backbone interact. energy: -0.400 local terms energy: -123.037368 where: bonds (distance) C4'-P energy: -35.911 bonds (distance) P-C4' energy: -33.384 flat angles C4'-P-C4' energy: -37.990 flat angles P-C4'-P energy: -14.064 tors. eta vs tors. theta energy: -1.689 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: 3 ===================================== Write number: 275 Temperature: 0.900000 Total energy: -695.885280 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -695.885280 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -695.885280 (E_RNA) where: Base-Base interactions energy: -478.244 where: short stacking energy: -198.264 Base-Backbone interact. energy: -0.192 local terms energy: -217.449779 where: bonds (distance) C4'-P energy: -40.140 bonds (distance) P-C4' energy: -45.812 flat angles C4'-P-C4' energy: -45.139 flat angles P-C4'-P energy: -29.463 tors. eta vs tors. theta energy: -56.896 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 275 Temperature: 0.950000 Total energy: -686.042321 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -686.042321 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -686.042321 (E_RNA) where: Base-Base interactions energy: -475.145 where: short stacking energy: -203.694 Base-Backbone interact. energy: -0.318 local terms energy: -210.578979 where: bonds (distance) C4'-P energy: -34.163 bonds (distance) P-C4' energy: -43.800 flat angles C4'-P-C4' energy: -44.261 flat angles P-C4'-P energy: -27.025 tors. eta vs tors. theta energy: -61.330 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: 3, replica: 2 ===================================== Write number: 275 Temperature: 1.000000 Total energy: -662.200672 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -662.200672 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -662.200672 (E_RNA) where: Base-Base interactions energy: -449.828 where: short stacking energy: -196.125 Base-Backbone interact. energy: -1.398 local terms energy: -210.974830 where: bonds (distance) C4'-P energy: -39.074 bonds (distance) P-C4' energy: -37.557 flat angles C4'-P-C4' energy: -42.102 flat angles P-C4'-P energy: -26.998 tors. eta vs tors. theta energy: -65.244 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: 8 ===================================== Write number: 275 Temperature: 1.050000 Total energy: -634.195898 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -634.195898 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -634.195898 (E_RNA) where: Base-Base interactions energy: -412.804 where: short stacking energy: -187.032 Base-Backbone interact. energy: -0.782 local terms energy: -220.609832 where: bonds (distance) C4'-P energy: -45.231 bonds (distance) P-C4' energy: -44.612 flat angles C4'-P-C4' energy: -39.947 flat angles P-C4'-P energy: -34.485 tors. eta vs tors. theta energy: -56.335 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 275 Temperature: 1.100000 Total energy: -607.072452 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.072452 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.072452 (E_RNA) where: Base-Base interactions energy: -419.404 where: short stacking energy: -181.813 Base-Backbone interact. energy: 1.017 local terms energy: -188.685602 where: bonds (distance) C4'-P energy: -36.892 bonds (distance) P-C4' energy: -36.342 flat angles C4'-P-C4' energy: -39.769 flat angles P-C4'-P energy: -27.886 tors. eta vs tors. theta energy: -47.797 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: 1 ===================================== Write number: 275 Temperature: 1.150000 Total energy: -535.355456 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.355456 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.355456 (E_RNA) where: Base-Base interactions energy: -367.788 where: short stacking energy: -160.012 Base-Backbone interact. energy: 1.297 local terms energy: -168.864554 where: bonds (distance) C4'-P energy: -37.147 bonds (distance) P-C4' energy: -31.449 flat angles C4'-P-C4' energy: -35.276 flat angles P-C4'-P energy: -22.345 tors. eta vs tors. theta energy: -42.649 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: 7, replica: 6 ===================================== Write number: 275 Temperature: 1.200000 Total energy: -423.268422 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -423.268422 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -423.268422 (E_RNA) where: Base-Base interactions energy: -266.400 where: short stacking energy: -122.648 Base-Backbone interact. energy: -0.223 local terms energy: -156.645367 where: bonds (distance) C4'-P energy: -29.540 bonds (distance) P-C4' energy: -35.074 flat angles C4'-P-C4' energy: -36.474 flat angles P-C4'-P energy: -24.099 tors. eta vs tors. theta energy: -31.458 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: 8, replica: 9 ===================================== Write number: 275 Temperature: 1.250000 Total energy: -363.405646 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -363.405646 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -363.405646 (E_RNA) where: Base-Base interactions energy: -217.619 where: short stacking energy: -102.996 Base-Backbone interact. energy: -0.460 local terms energy: -145.327355 where: bonds (distance) C4'-P energy: -28.069 bonds (distance) P-C4' energy: -38.989 flat angles C4'-P-C4' energy: -33.366 flat angles P-C4'-P energy: -21.744 tors. eta vs tors. theta energy: -23.160 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: 9, replica: 5 ===================================== Write number: 275 Temperature: 1.300000 Total energy: -380.751829 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -380.751829 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -380.751829 (E_RNA) where: Base-Base interactions energy: -235.397 where: short stacking energy: -107.071 Base-Backbone interact. energy: -0.288 local terms energy: -145.067331 where: bonds (distance) C4'-P energy: -40.420 bonds (distance) P-C4' energy: -30.762 flat angles C4'-P-C4' energy: -34.661 flat angles P-C4'-P energy: -22.609 tors. eta vs tors. theta energy: -16.615 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 275 Temperature: 1.350000 Total energy: -173.969046 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -173.969046 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -173.969046 (E_RNA) where: Base-Base interactions energy: -55.068 where: short stacking energy: -50.293 Base-Backbone interact. energy: -0.654 local terms energy: -118.247150 where: bonds (distance) C4'-P energy: -31.015 bonds (distance) P-C4' energy: -43.654 flat angles C4'-P-C4' energy: -33.732 flat angles P-C4'-P energy: -15.529 tors. eta vs tors. theta energy: 5.682 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 276 Temperature: 0.900000 Total energy: -704.492640 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -704.492640 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -704.492640 (E_RNA) where: Base-Base interactions energy: -491.208 where: short stacking energy: -191.847 Base-Backbone interact. energy: -1.268 local terms energy: -212.017067 where: bonds (distance) C4'-P energy: -35.638 bonds (distance) P-C4' energy: -36.910 flat angles C4'-P-C4' energy: -47.958 flat angles P-C4'-P energy: -31.055 tors. eta vs tors. theta energy: -60.456 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 276 Temperature: 0.950000 Total energy: -677.560040 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -677.560040 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -677.560040 (E_RNA) where: Base-Base interactions energy: -455.932 where: short stacking energy: -201.098 Base-Backbone interact. energy: -1.130 local terms energy: -220.498119 where: bonds (distance) C4'-P energy: -39.236 bonds (distance) P-C4' energy: -40.011 flat angles C4'-P-C4' energy: -46.075 flat angles P-C4'-P energy: -34.290 tors. eta vs tors. theta energy: -60.887 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 276 Temperature: 1.000000 Total energy: -639.073786 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -639.073786 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -639.073786 (E_RNA) where: Base-Base interactions energy: -421.180 where: short stacking energy: -182.091 Base-Backbone interact. energy: 0.295 local terms energy: -218.189393 where: bonds (distance) C4'-P energy: -36.141 bonds (distance) P-C4' energy: -41.654 flat angles C4'-P-C4' energy: -46.228 flat angles P-C4'-P energy: -37.377 tors. eta vs tors. theta energy: -56.790 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 276 Temperature: 1.050000 Total energy: -631.270137 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -631.270137 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -631.270137 (E_RNA) where: Base-Base interactions energy: -426.030 where: short stacking energy: -193.777 Base-Backbone interact. energy: -0.083 local terms energy: -205.157829 where: bonds (distance) C4'-P energy: -36.692 bonds (distance) P-C4' energy: -41.371 flat angles C4'-P-C4' energy: -38.996 flat angles P-C4'-P energy: -31.981 tors. eta vs tors. theta energy: -56.117 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: 7 ===================================== Write number: 276 Temperature: 1.100000 Total energy: -599.234907 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.234907 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.234907 (E_RNA) where: Base-Base interactions energy: -406.783 where: short stacking energy: -175.283 Base-Backbone interact. energy: -0.140 local terms energy: -192.311060 where: bonds (distance) C4'-P energy: -41.984 bonds (distance) P-C4' energy: -33.241 flat angles C4'-P-C4' energy: -44.536 flat angles P-C4'-P energy: -21.239 tors. eta vs tors. theta energy: -51.311 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: 276 Temperature: 1.150000 Total energy: -545.480172 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.480172 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.480172 (E_RNA) where: Base-Base interactions energy: -372.127 where: short stacking energy: -154.774 Base-Backbone interact. energy: 1.285 local terms energy: -174.637809 where: bonds (distance) C4'-P energy: -38.558 bonds (distance) P-C4' energy: -36.438 flat angles C4'-P-C4' energy: -37.471 flat angles P-C4'-P energy: -24.479 tors. eta vs tors. theta energy: -37.691 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 276 Temperature: 1.200000 Total energy: -409.296580 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -409.296580 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -409.296580 (E_RNA) where: Base-Base interactions energy: -239.106 where: short stacking energy: -121.950 Base-Backbone interact. energy: 0.854 local terms energy: -171.044208 where: bonds (distance) C4'-P energy: -31.601 bonds (distance) P-C4' energy: -43.867 flat angles C4'-P-C4' energy: -39.664 flat angles P-C4'-P energy: -27.634 tors. eta vs tors. theta energy: -28.278 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 276 Temperature: 1.250000 Total energy: -379.023041 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -379.023041 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -379.023041 (E_RNA) where: Base-Base interactions energy: -242.705 where: short stacking energy: -98.708 Base-Backbone interact. energy: -1.005 local terms energy: -135.313559 where: bonds (distance) C4'-P energy: -37.409 bonds (distance) P-C4' energy: -26.813 flat angles C4'-P-C4' energy: -27.286 flat angles P-C4'-P energy: -26.608 tors. eta vs tors. theta energy: -17.196 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: 5 ===================================== Write number: 276 Temperature: 1.300000 Total energy: -348.016111 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -348.016111 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -348.016111 (E_RNA) where: Base-Base interactions energy: -208.371 where: short stacking energy: -102.714 Base-Backbone interact. energy: 1.380 local terms energy: -141.025307 where: bonds (distance) C4'-P energy: -39.104 bonds (distance) P-C4' energy: -30.711 flat angles C4'-P-C4' energy: -40.114 flat angles P-C4'-P energy: -14.992 tors. eta vs tors. theta energy: -16.105 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 276 Temperature: 1.350000 Total energy: -176.413902 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -176.413902 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -176.413902 (E_RNA) where: Base-Base interactions energy: -71.453 where: short stacking energy: -52.732 Base-Backbone interact. energy: -0.688 local terms energy: -104.273617 where: bonds (distance) C4'-P energy: -34.272 bonds (distance) P-C4' energy: -35.471 flat angles C4'-P-C4' energy: -28.542 flat angles P-C4'-P energy: -21.419 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: 1, replica: 3 ===================================== Write number: 277 Temperature: 0.900000 Total energy: -696.351984 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -696.351984 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -696.351984 (E_RNA) where: Base-Base interactions energy: -485.533 where: short stacking energy: -196.321 Base-Backbone interact. energy: -0.319 local terms energy: -210.500108 where: bonds (distance) C4'-P energy: -32.303 bonds (distance) P-C4' energy: -43.205 flat angles C4'-P-C4' energy: -46.648 flat angles P-C4'-P energy: -34.377 tors. eta vs tors. theta energy: -53.968 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 277 Temperature: 0.950000 Total energy: -651.339880 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -651.339880 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -651.339880 (E_RNA) where: Base-Base interactions energy: -443.708 where: short stacking energy: -189.912 Base-Backbone interact. energy: 0.352 local terms energy: -207.983758 where: bonds (distance) C4'-P energy: -40.399 bonds (distance) P-C4' energy: -38.963 flat angles C4'-P-C4' energy: -44.625 flat angles P-C4'-P energy: -34.493 tors. eta vs tors. theta energy: -49.505 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: 3, replica: 4 ===================================== Write number: 277 Temperature: 1.000000 Total energy: -669.493227 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -669.493227 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -669.493227 (E_RNA) where: Base-Base interactions energy: -462.925 where: short stacking energy: -200.991 Base-Backbone interact. energy: -1.188 local terms energy: -205.379829 where: bonds (distance) C4'-P energy: -41.461 bonds (distance) P-C4' energy: -34.083 flat angles C4'-P-C4' energy: -41.058 flat angles P-C4'-P energy: -27.444 tors. eta vs tors. theta energy: -61.334 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: 7 ===================================== Write number: 277 Temperature: 1.050000 Total energy: -621.431647 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -621.431647 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -621.431647 (E_RNA) where: Base-Base interactions energy: -426.199 where: short stacking energy: -181.710 Base-Backbone interact. energy: -0.509 local terms energy: -194.723675 where: bonds (distance) C4'-P energy: -40.045 bonds (distance) P-C4' energy: -38.759 flat angles C4'-P-C4' energy: -37.486 flat angles P-C4'-P energy: -26.634 tors. eta vs tors. theta energy: -51.800 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 277 Temperature: 1.100000 Total energy: -652.571802 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -652.571802 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -652.571802 (E_RNA) where: Base-Base interactions energy: -448.907 where: short stacking energy: -199.586 Base-Backbone interact. energy: -0.878 local terms energy: -202.787034 where: bonds (distance) C4'-P energy: -41.867 bonds (distance) P-C4' energy: -31.223 flat angles C4'-P-C4' energy: -38.077 flat angles P-C4'-P energy: -29.701 tors. eta vs tors. theta energy: -61.918 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 277 Temperature: 1.150000 Total energy: -581.967506 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.967506 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.967506 (E_RNA) where: Base-Base interactions energy: -409.048 where: short stacking energy: -150.777 Base-Backbone interact. energy: -0.976 local terms energy: -171.943155 where: bonds (distance) C4'-P energy: -37.721 bonds (distance) P-C4' energy: -31.688 flat angles C4'-P-C4' energy: -35.748 flat angles P-C4'-P energy: -25.803 tors. eta vs tors. theta energy: -40.983 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: 6 ===================================== Write number: 277 Temperature: 1.200000 Total energy: -412.275589 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -412.275589 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -412.275589 (E_RNA) where: Base-Base interactions energy: -246.012 where: short stacking energy: -127.416 Base-Backbone interact. energy: -0.615 local terms energy: -165.648018 where: bonds (distance) C4'-P energy: -34.591 bonds (distance) P-C4' energy: -37.512 flat angles C4'-P-C4' energy: -39.669 flat angles P-C4'-P energy: -26.141 tors. eta vs tors. theta energy: -27.735 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 277 Temperature: 1.250000 Total energy: -380.237612 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -380.237612 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -380.237612 (E_RNA) where: Base-Base interactions energy: -239.552 where: short stacking energy: -109.462 Base-Backbone interact. energy: -0.906 local terms energy: -139.779421 where: bonds (distance) C4'-P energy: -30.655 bonds (distance) P-C4' energy: -33.528 flat angles C4'-P-C4' energy: -35.084 flat angles P-C4'-P energy: -25.874 tors. eta vs tors. theta energy: -14.638 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: 5 ===================================== Write number: 277 Temperature: 1.300000 Total energy: -345.341634 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -345.341634 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -345.341634 (E_RNA) where: Base-Base interactions energy: -215.557 where: short stacking energy: -104.163 Base-Backbone interact. energy: -0.504 local terms energy: -129.281267 where: bonds (distance) C4'-P energy: -24.113 bonds (distance) P-C4' energy: -36.279 flat angles C4'-P-C4' energy: -33.491 flat angles P-C4'-P energy: -21.685 tors. eta vs tors. theta energy: -13.714 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 277 Temperature: 1.350000 Total energy: -184.604920 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -184.604920 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -184.604920 (E_RNA) where: Base-Base interactions energy: -67.695 where: short stacking energy: -52.902 Base-Backbone interact. energy: -1.261 local terms energy: -115.648725 where: bonds (distance) C4'-P energy: -29.731 bonds (distance) P-C4' energy: -34.119 flat angles C4'-P-C4' energy: -34.479 flat angles P-C4'-P energy: -23.557 tors. eta vs tors. theta energy: 6.237 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 278 Temperature: 0.900000 Total energy: -683.859438 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -683.859438 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -683.859438 (E_RNA) where: Base-Base interactions energy: -467.823 where: short stacking energy: -203.980 Base-Backbone interact. energy: -1.082 local terms energy: -214.954775 where: bonds (distance) C4'-P energy: -37.397 bonds (distance) P-C4' energy: -34.947 flat angles C4'-P-C4' energy: -49.985 flat angles P-C4'-P energy: -33.638 tors. eta vs tors. theta energy: -58.987 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: 3 ===================================== Write number: 278 Temperature: 0.950000 Total energy: -680.751450 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -680.751450 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -680.751450 (E_RNA) where: Base-Base interactions energy: -467.367 where: short stacking energy: -180.954 Base-Backbone interact. energy: -1.526 local terms energy: -211.858861 where: bonds (distance) C4'-P energy: -41.325 bonds (distance) P-C4' energy: -41.174 flat angles C4'-P-C4' energy: -45.307 flat angles P-C4'-P energy: -26.644 tors. eta vs tors. theta energy: -57.408 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: 4 ===================================== Write number: 278 Temperature: 1.000000 Total energy: -665.011563 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -665.011563 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -665.011563 (E_RNA) where: Base-Base interactions energy: -475.339 where: short stacking energy: -194.436 Base-Backbone interact. energy: -0.953 local terms energy: -188.719181 where: bonds (distance) C4'-P energy: -27.978 bonds (distance) P-C4' energy: -37.535 flat angles C4'-P-C4' energy: -45.552 flat angles P-C4'-P energy: -28.612 tors. eta vs tors. theta energy: -49.043 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 278 Temperature: 1.050000 Total energy: -617.835979 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -617.835979 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -617.835979 (E_RNA) where: Base-Base interactions energy: -421.486 where: short stacking energy: -171.997 Base-Backbone interact. energy: -0.578 local terms energy: -195.772289 where: bonds (distance) C4'-P energy: -37.242 bonds (distance) P-C4' energy: -38.382 flat angles C4'-P-C4' energy: -42.032 flat angles P-C4'-P energy: -24.619 tors. eta vs tors. theta energy: -53.497 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: 5, replica: 2 ===================================== Write number: 278 Temperature: 1.100000 Total energy: -630.295662 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -630.295662 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -630.295662 (E_RNA) where: Base-Base interactions energy: -430.683 where: short stacking energy: -182.381 Base-Backbone interact. energy: -0.158 local terms energy: -199.454202 where: bonds (distance) C4'-P energy: -28.529 bonds (distance) P-C4' energy: -37.192 flat angles C4'-P-C4' energy: -41.391 flat angles P-C4'-P energy: -26.209 tors. eta vs tors. theta energy: -66.133 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 278 Temperature: 1.150000 Total energy: -540.064905 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.064905 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.064905 (E_RNA) where: Base-Base interactions energy: -372.523 where: short stacking energy: -161.819 Base-Backbone interact. energy: -0.619 local terms energy: -166.922884 where: bonds (distance) C4'-P energy: -39.828 bonds (distance) P-C4' energy: -33.853 flat angles C4'-P-C4' energy: -33.137 flat angles P-C4'-P energy: -25.603 tors. eta vs tors. theta energy: -34.502 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: 7, replica: 6 ===================================== Write number: 278 Temperature: 1.200000 Total energy: -396.409289 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -396.409289 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -396.409289 (E_RNA) where: Base-Base interactions energy: -241.303 where: short stacking energy: -115.170 Base-Backbone interact. energy: 0.939 local terms energy: -156.045941 where: bonds (distance) C4'-P energy: -37.610 bonds (distance) P-C4' energy: -42.548 flat angles C4'-P-C4' energy: -31.532 flat angles P-C4'-P energy: -26.590 tors. eta vs tors. theta energy: -17.766 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: 9 ===================================== Write number: 278 Temperature: 1.250000 Total energy: -356.557232 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -356.557232 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -356.557232 (E_RNA) where: Base-Base interactions energy: -201.764 where: short stacking energy: -96.039 Base-Backbone interact. energy: -1.061 local terms energy: -153.732051 where: bonds (distance) C4'-P energy: -36.236 bonds (distance) P-C4' energy: -38.098 flat angles C4'-P-C4' energy: -33.847 flat angles P-C4'-P energy: -23.967 tors. eta vs tors. theta energy: -21.584 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 278 Temperature: 1.300000 Total energy: -357.255544 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -357.255544 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -357.255544 (E_RNA) where: Base-Base interactions energy: -221.334 where: short stacking energy: -105.110 Base-Backbone interact. energy: -0.537 local terms energy: -135.384984 where: bonds (distance) C4'-P energy: -29.444 bonds (distance) P-C4' energy: -28.755 flat angles C4'-P-C4' energy: -27.391 flat angles P-C4'-P energy: -19.043 tors. eta vs tors. theta energy: -30.752 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: 10, replica: 10 ===================================== Write number: 278 Temperature: 1.350000 Total energy: -173.106536 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -173.106536 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -173.106536 (E_RNA) where: Base-Base interactions energy: -61.514 where: short stacking energy: -49.494 Base-Backbone interact. energy: -0.413 local terms energy: -111.178677 where: bonds (distance) C4'-P energy: -34.720 bonds (distance) P-C4' energy: -35.286 flat angles C4'-P-C4' energy: -32.252 flat angles P-C4'-P energy: -12.186 tors. eta vs tors. theta energy: 3.266 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 279 Temperature: 0.900000 Total energy: -686.231561 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -686.231561 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -686.231561 (E_RNA) where: Base-Base interactions energy: -458.939 where: short stacking energy: -199.755 Base-Backbone interact. energy: -0.018 local terms energy: -227.275138 where: bonds (distance) C4'-P energy: -45.480 bonds (distance) P-C4' energy: -40.873 flat angles C4'-P-C4' energy: -45.954 flat angles P-C4'-P energy: -35.925 tors. eta vs tors. theta energy: -59.043 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 279 Temperature: 0.950000 Total energy: -686.067947 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -686.067947 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -686.067947 (E_RNA) where: Base-Base interactions energy: -474.305 where: short stacking energy: -189.531 Base-Backbone interact. energy: -2.582 local terms energy: -209.180880 where: bonds (distance) C4'-P energy: -37.469 bonds (distance) P-C4' energy: -36.834 flat angles C4'-P-C4' energy: -48.974 flat angles P-C4'-P energy: -29.956 tors. eta vs tors. theta energy: -55.948 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 279 Temperature: 1.000000 Total energy: -678.830171 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -678.830171 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -678.830171 (E_RNA) where: Base-Base interactions energy: -479.740 where: short stacking energy: -189.926 Base-Backbone interact. energy: -0.361 local terms energy: -198.729259 where: bonds (distance) C4'-P energy: -37.040 bonds (distance) P-C4' energy: -38.829 flat angles C4'-P-C4' energy: -35.152 flat angles P-C4'-P energy: -29.679 tors. eta vs tors. theta energy: -58.029 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: 2 ===================================== Write number: 279 Temperature: 1.050000 Total energy: -638.211744 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -638.211744 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -638.211744 (E_RNA) where: Base-Base interactions energy: -417.572 where: short stacking energy: -185.272 Base-Backbone interact. energy: 0.475 local terms energy: -221.114382 where: bonds (distance) C4'-P energy: -40.174 bonds (distance) P-C4' energy: -39.889 flat angles C4'-P-C4' energy: -40.841 flat angles P-C4'-P energy: -34.985 tors. eta vs tors. theta energy: -65.225 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 279 Temperature: 1.100000 Total energy: -606.382484 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.382484 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.382484 (E_RNA) where: Base-Base interactions energy: -421.830 where: short stacking energy: -188.453 Base-Backbone interact. energy: -0.475 local terms energy: -184.077297 where: bonds (distance) C4'-P energy: -27.673 bonds (distance) P-C4' energy: -34.128 flat angles C4'-P-C4' energy: -43.269 flat angles P-C4'-P energy: -28.012 tors. eta vs tors. theta energy: -50.995 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 279 Temperature: 1.150000 Total energy: -548.937970 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.937970 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.937970 (E_RNA) where: Base-Base interactions energy: -376.680 where: short stacking energy: -154.559 Base-Backbone interact. energy: -0.333 local terms energy: -171.924344 where: bonds (distance) C4'-P energy: -35.880 bonds (distance) P-C4' energy: -38.360 flat angles C4'-P-C4' energy: -36.385 flat angles P-C4'-P energy: -22.644 tors. eta vs tors. theta energy: -38.655 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: 6 ===================================== Write number: 279 Temperature: 1.200000 Total energy: -391.410848 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -391.410848 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -391.410848 (E_RNA) where: Base-Base interactions energy: -243.266 where: short stacking energy: -119.579 Base-Backbone interact. energy: -0.269 local terms energy: -147.875553 where: bonds (distance) C4'-P energy: -38.083 bonds (distance) P-C4' energy: -36.943 flat angles C4'-P-C4' energy: -34.705 flat angles P-C4'-P energy: -18.751 tors. eta vs tors. theta energy: -19.393 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 279 Temperature: 1.250000 Total energy: -365.663405 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -365.663405 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -365.663405 (E_RNA) where: Base-Base interactions energy: -216.569 where: short stacking energy: -113.256 Base-Backbone interact. energy: 2.693 local terms energy: -151.787265 where: bonds (distance) C4'-P energy: -35.299 bonds (distance) P-C4' energy: -36.296 flat angles C4'-P-C4' energy: -38.102 flat angles P-C4'-P energy: -22.180 tors. eta vs tors. theta energy: -19.911 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 279 Temperature: 1.300000 Total energy: -352.942986 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -352.942986 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -352.942986 (E_RNA) where: Base-Base interactions energy: -190.879 where: short stacking energy: -90.400 Base-Backbone interact. energy: -0.840 local terms energy: -161.223893 where: bonds (distance) C4'-P energy: -34.031 bonds (distance) P-C4' energy: -36.568 flat angles C4'-P-C4' energy: -39.002 flat angles P-C4'-P energy: -27.470 tors. eta vs tors. theta energy: -24.153 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: 10 ===================================== Write number: 279 Temperature: 1.350000 Total energy: -178.061926 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -178.061926 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -178.061926 (E_RNA) where: Base-Base interactions energy: -64.958 where: short stacking energy: -50.625 Base-Backbone interact. energy: -0.198 local terms energy: -112.906180 where: bonds (distance) C4'-P energy: -27.706 bonds (distance) P-C4' energy: -36.750 flat angles C4'-P-C4' energy: -32.714 flat angles P-C4'-P energy: -19.165 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: 3 ===================================== Write number: 280 Temperature: 0.900000 Total energy: -692.252526 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -692.252526 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -692.252526 (E_RNA) where: Base-Base interactions energy: -466.174 where: short stacking energy: -191.191 Base-Backbone interact. energy: -0.722 local terms energy: -225.356954 where: bonds (distance) C4'-P energy: -42.709 bonds (distance) P-C4' energy: -41.537 flat angles C4'-P-C4' energy: -48.599 flat angles P-C4'-P energy: -30.286 tors. eta vs tors. theta energy: -62.227 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: 2, replica: 8 ===================================== Write number: 280 Temperature: 0.950000 Total energy: -656.386319 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -656.386319 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -656.386319 (E_RNA) where: Base-Base interactions energy: -435.833 where: short stacking energy: -194.472 Base-Backbone interact. energy: -0.505 local terms energy: -220.048208 where: bonds (distance) C4'-P energy: -42.048 bonds (distance) P-C4' energy: -45.708 flat angles C4'-P-C4' energy: -42.390 flat angles P-C4'-P energy: -32.401 tors. eta vs tors. theta energy: -57.502 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: 4 ===================================== Write number: 280 Temperature: 1.000000 Total energy: -675.503496 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -675.503496 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -675.503496 (E_RNA) where: Base-Base interactions energy: -466.611 where: short stacking energy: -186.637 Base-Backbone interact. energy: -2.650 local terms energy: -206.242233 where: bonds (distance) C4'-P energy: -33.384 bonds (distance) P-C4' energy: -34.973 flat angles C4'-P-C4' energy: -44.939 flat angles P-C4'-P energy: -35.627 tors. eta vs tors. theta energy: -57.319 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 280 Temperature: 1.050000 Total energy: -647.041153 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -647.041153 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -647.041153 (E_RNA) where: Base-Base interactions energy: -438.270 where: short stacking energy: -189.748 Base-Backbone interact. energy: -0.018 local terms energy: -208.752331 where: bonds (distance) C4'-P energy: -37.563 bonds (distance) P-C4' energy: -38.867 flat angles C4'-P-C4' energy: -40.610 flat angles P-C4'-P energy: -28.021 tors. eta vs tors. theta energy: -63.691 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: 7 ===================================== Write number: 280 Temperature: 1.100000 Total energy: -596.733094 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.733094 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.733094 (E_RNA) where: Base-Base interactions energy: -417.263 where: short stacking energy: -183.450 Base-Backbone interact. energy: -0.662 local terms energy: -178.808669 where: bonds (distance) C4'-P energy: -20.463 bonds (distance) P-C4' energy: -28.411 flat angles C4'-P-C4' energy: -44.684 flat angles P-C4'-P energy: -28.806 tors. eta vs tors. theta energy: -56.444 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: 6, replica: 1 ===================================== Write number: 280 Temperature: 1.150000 Total energy: -560.678148 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.678148 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.678148 (E_RNA) where: Base-Base interactions energy: -383.388 where: short stacking energy: -156.971 Base-Backbone interact. energy: -0.578 local terms energy: -176.711505 where: bonds (distance) C4'-P energy: -34.051 bonds (distance) P-C4' energy: -38.707 flat angles C4'-P-C4' energy: -36.179 flat angles P-C4'-P energy: -23.494 tors. eta vs tors. theta energy: -44.281 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 280 Temperature: 1.200000 Total energy: -407.917518 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -407.917518 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -407.917518 (E_RNA) where: Base-Base interactions energy: -234.012 where: short stacking energy: -122.653 Base-Backbone interact. energy: 0.273 local terms energy: -174.178499 where: bonds (distance) C4'-P energy: -32.355 bonds (distance) P-C4' energy: -37.713 flat angles C4'-P-C4' energy: -42.092 flat angles P-C4'-P energy: -29.999 tors. eta vs tors. theta energy: -32.019 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: 6 ===================================== Write number: 280 Temperature: 1.250000 Total energy: -411.999348 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -411.999348 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -411.999348 (E_RNA) where: Base-Base interactions energy: -240.839 where: short stacking energy: -106.221 Base-Backbone interact. energy: -0.025 local terms energy: -171.135071 where: bonds (distance) C4'-P energy: -37.000 bonds (distance) P-C4' energy: -42.014 flat angles C4'-P-C4' energy: -42.461 flat angles P-C4'-P energy: -26.889 tors. eta vs tors. theta energy: -22.772 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: 9 ===================================== Write number: 280 Temperature: 1.300000 Total energy: -367.258627 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -367.258627 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -367.258627 (E_RNA) where: Base-Base interactions energy: -225.309 where: short stacking energy: -106.891 Base-Backbone interact. energy: -0.208 local terms energy: -141.741994 where: bonds (distance) C4'-P energy: -37.491 bonds (distance) P-C4' energy: -27.435 flat angles C4'-P-C4' energy: -32.920 flat angles P-C4'-P energy: -20.565 tors. eta vs tors. theta energy: -23.331 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: 10 ===================================== Write number: 280 Temperature: 1.350000 Total energy: -170.094051 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -170.094051 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -170.094051 (E_RNA) where: Base-Base interactions energy: -51.473 where: short stacking energy: -45.464 Base-Backbone interact. energy: 1.818 local terms energy: -120.438646 where: bonds (distance) C4'-P energy: -34.841 bonds (distance) P-C4' energy: -42.657 flat angles C4'-P-C4' energy: -28.268 flat angles P-C4'-P energy: -23.239 tors. eta vs tors. theta energy: 8.566 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: 3 ===================================== Write number: 281 Temperature: 0.900000 Total energy: -700.303397 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -700.303397 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -700.303397 (E_RNA) where: Base-Base interactions energy: -474.713 where: short stacking energy: -194.347 Base-Backbone interact. energy: -0.907 local terms energy: -224.683379 where: bonds (distance) C4'-P energy: -41.873 bonds (distance) P-C4' energy: -43.283 flat angles C4'-P-C4' energy: -48.253 flat angles P-C4'-P energy: -31.178 tors. eta vs tors. theta energy: -60.096 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 281 Temperature: 0.950000 Total energy: -669.294768 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -669.294768 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -669.294768 (E_RNA) where: Base-Base interactions energy: -463.399 where: short stacking energy: -186.918 Base-Backbone interact. energy: -1.184 local terms energy: -204.711640 where: bonds (distance) C4'-P energy: -40.459 bonds (distance) P-C4' energy: -44.594 flat angles C4'-P-C4' energy: -36.889 flat angles P-C4'-P energy: -27.991 tors. eta vs tors. theta energy: -54.778 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 281 Temperature: 1.000000 Total energy: -641.860106 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -641.860106 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -641.860106 (E_RNA) where: Base-Base interactions energy: -429.195 where: short stacking energy: -179.898 Base-Backbone interact. energy: -2.555 local terms energy: -210.110044 where: bonds (distance) C4'-P energy: -37.672 bonds (distance) P-C4' energy: -44.660 flat angles C4'-P-C4' energy: -44.891 flat angles P-C4'-P energy: -31.038 tors. eta vs tors. theta energy: -51.849 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: 7 ===================================== Write number: 281 Temperature: 1.050000 Total energy: -639.525544 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -639.525544 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -639.525544 (E_RNA) where: Base-Base interactions energy: -443.139 where: short stacking energy: -193.718 Base-Backbone interact. energy: -0.210 local terms energy: -196.176472 where: bonds (distance) C4'-P energy: -37.489 bonds (distance) P-C4' energy: -28.851 flat angles C4'-P-C4' energy: -41.039 flat angles P-C4'-P energy: -27.610 tors. eta vs tors. theta energy: -61.187 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 281 Temperature: 1.100000 Total energy: -650.437799 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -650.437799 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -650.437799 (E_RNA) where: Base-Base interactions energy: -429.897 where: short stacking energy: -188.506 Base-Backbone interact. energy: -0.558 local terms energy: -219.982871 where: bonds (distance) C4'-P energy: -42.425 bonds (distance) P-C4' energy: -33.857 flat angles C4'-P-C4' energy: -42.648 flat angles P-C4'-P energy: -30.312 tors. eta vs tors. theta energy: -70.741 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: 6, replica: 1 ===================================== Write number: 281 Temperature: 1.150000 Total energy: -569.028924 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.028924 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.028924 (E_RNA) where: Base-Base interactions energy: -391.798 where: short stacking energy: -161.609 Base-Backbone interact. energy: -1.409 local terms energy: -175.822590 where: bonds (distance) C4'-P energy: -30.590 bonds (distance) P-C4' energy: -44.073 flat angles C4'-P-C4' energy: -39.995 flat angles P-C4'-P energy: -22.765 tors. eta vs tors. theta energy: -38.399 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 281 Temperature: 1.200000 Total energy: -388.048260 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -388.048260 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -388.048260 (E_RNA) where: Base-Base interactions energy: -237.279 where: short stacking energy: -107.579 Base-Backbone interact. energy: -0.400 local terms energy: -150.369759 where: bonds (distance) C4'-P energy: -36.305 bonds (distance) P-C4' energy: -37.722 flat angles C4'-P-C4' energy: -39.703 flat angles P-C4'-P energy: -19.187 tors. eta vs tors. theta energy: -17.452 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 281 Temperature: 1.250000 Total energy: -395.499811 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -395.499811 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -395.499811 (E_RNA) where: Base-Base interactions energy: -240.866 where: short stacking energy: -114.039 Base-Backbone interact. energy: 1.370 local terms energy: -156.003982 where: bonds (distance) C4'-P energy: -29.284 bonds (distance) P-C4' energy: -39.194 flat angles C4'-P-C4' energy: -40.317 flat angles P-C4'-P energy: -30.444 tors. eta vs tors. theta energy: -16.765 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 281 Temperature: 1.300000 Total energy: -366.666037 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -366.666037 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -366.666037 (E_RNA) where: Base-Base interactions energy: -242.362 where: short stacking energy: -118.533 Base-Backbone interact. energy: 4.678 local terms energy: -128.982455 where: bonds (distance) C4'-P energy: -24.522 bonds (distance) P-C4' energy: -34.315 flat angles C4'-P-C4' energy: -30.297 flat angles P-C4'-P energy: -18.622 tors. eta vs tors. theta energy: -21.227 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 281 Temperature: 1.350000 Total energy: -175.816626 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -175.816626 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -175.816626 (E_RNA) where: Base-Base interactions energy: -70.812 where: short stacking energy: -67.051 Base-Backbone interact. energy: -0.065 local terms energy: -104.939752 where: bonds (distance) C4'-P energy: -25.147 bonds (distance) P-C4' energy: -34.308 flat angles C4'-P-C4' energy: -34.394 flat angles P-C4'-P energy: -11.477 tors. eta vs tors. theta energy: 0.386 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: 1, replica: 4 ===================================== Write number: 282 Temperature: 0.900000 Total energy: -686.279584 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -686.279584 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -686.279584 (E_RNA) where: Base-Base interactions energy: -473.587 where: short stacking energy: -180.985 Base-Backbone interact. energy: -1.024 local terms energy: -211.668399 where: bonds (distance) C4'-P energy: -42.387 bonds (distance) P-C4' energy: -39.845 flat angles C4'-P-C4' energy: -37.196 flat angles P-C4'-P energy: -31.572 tors. eta vs tors. theta energy: -60.668 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 282 Temperature: 0.950000 Total energy: -700.044800 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -700.044800 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -700.044800 (E_RNA) where: Base-Base interactions energy: -477.519 where: short stacking energy: -197.182 Base-Backbone interact. energy: -0.824 local terms energy: -221.701174 where: bonds (distance) C4'-P energy: -38.314 bonds (distance) P-C4' energy: -44.543 flat angles C4'-P-C4' energy: -45.452 flat angles P-C4'-P energy: -32.201 tors. eta vs tors. theta energy: -61.191 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: 3, replica: 7 ===================================== Write number: 282 Temperature: 1.000000 Total energy: -668.151762 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -668.151762 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -668.151762 (E_RNA) where: Base-Base interactions energy: -447.926 where: short stacking energy: -200.481 Base-Backbone interact. energy: -0.123 local terms energy: -220.102939 where: bonds (distance) C4'-P energy: -38.874 bonds (distance) P-C4' energy: -41.734 flat angles C4'-P-C4' energy: -44.753 flat angles P-C4'-P energy: -31.079 tors. eta vs tors. theta energy: -63.663 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: 8 ===================================== Write number: 282 Temperature: 1.050000 Total energy: -621.539521 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -621.539521 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -621.539521 (E_RNA) where: Base-Base interactions energy: -416.409 where: short stacking energy: -172.074 Base-Backbone interact. energy: -1.291 local terms energy: -203.839234 where: bonds (distance) C4'-P energy: -40.470 bonds (distance) P-C4' energy: -45.108 flat angles C4'-P-C4' energy: -37.453 flat angles P-C4'-P energy: -29.673 tors. eta vs tors. theta energy: -51.136 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: 2 ===================================== Write number: 282 Temperature: 1.100000 Total energy: -625.469097 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -625.469097 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -625.469097 (E_RNA) where: Base-Base interactions energy: -412.629 where: short stacking energy: -187.324 Base-Backbone interact. energy: -0.915 local terms energy: -211.925001 where: bonds (distance) C4'-P energy: -39.627 bonds (distance) P-C4' energy: -33.147 flat angles C4'-P-C4' energy: -47.485 flat angles P-C4'-P energy: -28.927 tors. eta vs tors. theta energy: -62.739 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: 6, replica: 1 ===================================== Write number: 282 Temperature: 1.150000 Total energy: -553.658806 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.658806 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.658806 (E_RNA) where: Base-Base interactions energy: -377.141 where: short stacking energy: -154.345 Base-Backbone interact. energy: 2.113 local terms energy: -178.630451 where: bonds (distance) C4'-P energy: -42.617 bonds (distance) P-C4' energy: -36.240 flat angles C4'-P-C4' energy: -31.243 flat angles P-C4'-P energy: -29.912 tors. eta vs tors. theta energy: -38.618 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 282 Temperature: 1.200000 Total energy: -404.838357 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -404.838357 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -404.838357 (E_RNA) where: Base-Base interactions energy: -257.002 where: short stacking energy: -134.786 Base-Backbone interact. energy: -0.564 local terms energy: -147.271959 where: bonds (distance) C4'-P energy: -31.033 bonds (distance) P-C4' energy: -35.727 flat angles C4'-P-C4' energy: -32.693 flat angles P-C4'-P energy: -20.467 tors. eta vs tors. theta energy: -27.352 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 282 Temperature: 1.250000 Total energy: -419.428953 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -419.428953 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -419.428953 (E_RNA) where: Base-Base interactions energy: -264.842 where: short stacking energy: -129.158 Base-Backbone interact. energy: -2.054 local terms energy: -152.532851 where: bonds (distance) C4'-P energy: -31.286 bonds (distance) P-C4' energy: -27.990 flat angles C4'-P-C4' energy: -40.213 flat angles P-C4'-P energy: -26.467 tors. eta vs tors. theta energy: -26.578 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: 9, replica: 9 ===================================== Write number: 282 Temperature: 1.300000 Total energy: -316.632055 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -316.632055 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -316.632055 (E_RNA) where: Base-Base interactions energy: -164.332 where: short stacking energy: -79.399 Base-Backbone interact. energy: -1.413 local terms energy: -150.886977 where: bonds (distance) C4'-P energy: -39.339 bonds (distance) P-C4' energy: -42.503 flat angles C4'-P-C4' energy: -37.709 flat angles P-C4'-P energy: -17.263 tors. eta vs tors. theta energy: -14.072 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: 10, replica: 10 ===================================== Write number: 282 Temperature: 1.350000 Total energy: -185.649841 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -185.649841 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -185.649841 (E_RNA) where: Base-Base interactions energy: -71.228 where: short stacking energy: -54.597 Base-Backbone interact. energy: -0.687 local terms energy: -113.734827 where: bonds (distance) C4'-P energy: -30.521 bonds (distance) P-C4' energy: -38.946 flat angles C4'-P-C4' energy: -29.151 flat angles P-C4'-P energy: -20.934 tors. eta vs tors. theta energy: 5.818 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 283 Temperature: 0.900000 Total energy: -694.779045 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -694.779045 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -694.779045 (E_RNA) where: Base-Base interactions energy: -473.647 where: short stacking energy: -190.009 Base-Backbone interact. energy: -1.317 local terms energy: -219.814952 where: bonds (distance) C4'-P energy: -38.901 bonds (distance) P-C4' energy: -44.992 flat angles C4'-P-C4' energy: -42.558 flat angles P-C4'-P energy: -32.100 tors. eta vs tors. theta energy: -61.264 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 283 Temperature: 0.950000 Total energy: -683.749518 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -683.749518 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -683.749518 (E_RNA) where: Base-Base interactions energy: -463.518 where: short stacking energy: -214.543 Base-Backbone interact. energy: -0.212 local terms energy: -220.020351 where: bonds (distance) C4'-P energy: -41.669 bonds (distance) P-C4' energy: -41.710 flat angles C4'-P-C4' energy: -41.719 flat angles P-C4'-P energy: -31.563 tors. eta vs tors. theta energy: -63.359 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: 3, replica: 3 ===================================== Write number: 283 Temperature: 1.000000 Total energy: -675.741297 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -675.741297 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -675.741297 (E_RNA) where: Base-Base interactions energy: -459.127 where: short stacking energy: -183.166 Base-Backbone interact. energy: -1.306 local terms energy: -215.308489 where: bonds (distance) C4'-P energy: -35.388 bonds (distance) P-C4' energy: -39.583 flat angles C4'-P-C4' energy: -46.513 flat angles P-C4'-P energy: -35.965 tors. eta vs tors. theta energy: -57.859 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 283 Temperature: 1.050000 Total energy: -630.465390 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -630.465390 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -630.465390 (E_RNA) where: Base-Base interactions energy: -424.905 where: short stacking energy: -183.441 Base-Backbone interact. energy: -0.903 local terms energy: -204.657377 where: bonds (distance) C4'-P energy: -33.375 bonds (distance) P-C4' energy: -38.929 flat angles C4'-P-C4' energy: -38.803 flat angles P-C4'-P energy: -30.472 tors. eta vs tors. theta energy: -63.079 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 283 Temperature: 1.100000 Total energy: -599.257045 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.257045 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.257045 (E_RNA) where: Base-Base interactions energy: -405.862 where: short stacking energy: -169.750 Base-Backbone interact. energy: -0.807 local terms energy: -192.588514 where: bonds (distance) C4'-P energy: -38.474 bonds (distance) P-C4' energy: -37.603 flat angles C4'-P-C4' energy: -39.957 flat angles P-C4'-P energy: -25.734 tors. eta vs tors. theta energy: -50.821 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 283 Temperature: 1.150000 Total energy: -561.349023 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.349023 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.349023 (E_RNA) where: Base-Base interactions energy: -381.964 where: short stacking energy: -167.313 Base-Backbone interact. energy: 3.347 local terms energy: -182.731631 where: bonds (distance) C4'-P energy: -38.368 bonds (distance) P-C4' energy: -32.468 flat angles C4'-P-C4' energy: -38.883 flat angles P-C4'-P energy: -30.113 tors. eta vs tors. theta energy: -42.899 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: 6 ===================================== Write number: 283 Temperature: 1.200000 Total energy: -416.297234 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -416.297234 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -416.297234 (E_RNA) where: Base-Base interactions energy: -255.875 where: short stacking energy: -133.660 Base-Backbone interact. energy: -0.176 local terms energy: -160.247087 where: bonds (distance) C4'-P energy: -34.009 bonds (distance) P-C4' energy: -45.538 flat angles C4'-P-C4' energy: -32.974 flat angles P-C4'-P energy: -16.838 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: 8, replica: 5 ===================================== Write number: 283 Temperature: 1.250000 Total energy: -370.883204 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -370.883204 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -370.883204 (E_RNA) where: Base-Base interactions energy: -233.513 where: short stacking energy: -114.612 Base-Backbone interact. energy: 0.172 local terms energy: -137.542426 where: bonds (distance) C4'-P energy: -29.429 bonds (distance) P-C4' energy: -35.819 flat angles C4'-P-C4' energy: -36.109 flat angles P-C4'-P energy: -21.574 tors. eta vs tors. theta energy: -14.612 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: 9 ===================================== Write number: 283 Temperature: 1.300000 Total energy: -306.724024 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -306.724024 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -306.724024 (E_RNA) where: Base-Base interactions energy: -168.389 where: short stacking energy: -82.224 Base-Backbone interact. energy: -1.385 local terms energy: -136.949862 where: bonds (distance) C4'-P energy: -36.751 bonds (distance) P-C4' energy: -39.652 flat angles C4'-P-C4' energy: -33.269 flat angles P-C4'-P energy: -11.959 tors. eta vs tors. theta energy: -15.319 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 283 Temperature: 1.350000 Total energy: -186.791180 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -186.791180 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -186.791180 (E_RNA) where: Base-Base interactions energy: -60.771 where: short stacking energy: -56.193 Base-Backbone interact. energy: -1.173 local terms energy: -124.847135 where: bonds (distance) C4'-P energy: -33.525 bonds (distance) P-C4' energy: -42.439 flat angles C4'-P-C4' energy: -34.265 flat angles P-C4'-P energy: -21.092 tors. eta vs tors. theta energy: 6.473 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: 1, replica: 4 ===================================== Write number: 284 Temperature: 0.900000 Total energy: -698.140662 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -698.140662 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -698.140662 (E_RNA) where: Base-Base interactions energy: -475.971 where: short stacking energy: -193.594 Base-Backbone interact. energy: -0.934 local terms energy: -221.235662 where: bonds (distance) C4'-P energy: -44.206 bonds (distance) P-C4' energy: -40.858 flat angles C4'-P-C4' energy: -43.769 flat angles P-C4'-P energy: -29.404 tors. eta vs tors. theta energy: -62.998 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 284 Temperature: 0.950000 Total energy: -664.818601 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -664.818601 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -664.818601 (E_RNA) where: Base-Base interactions energy: -446.079 where: short stacking energy: -193.905 Base-Backbone interact. energy: 0.420 local terms energy: -219.159206 where: bonds (distance) C4'-P energy: -43.608 bonds (distance) P-C4' energy: -45.462 flat angles C4'-P-C4' energy: -39.941 flat angles P-C4'-P energy: -24.505 tors. eta vs tors. theta energy: -65.643 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 284 Temperature: 1.000000 Total energy: -648.633932 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -648.633932 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -648.633932 (E_RNA) where: Base-Base interactions energy: -426.152 where: short stacking energy: -210.915 Base-Backbone interact. energy: -0.073 local terms energy: -222.409350 where: bonds (distance) C4'-P energy: -35.861 bonds (distance) P-C4' energy: -39.847 flat angles C4'-P-C4' energy: -47.838 flat angles P-C4'-P energy: -30.910 tors. eta vs tors. theta energy: -67.954 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 284 Temperature: 1.050000 Total energy: -659.230912 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -659.230912 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -659.230912 (E_RNA) where: Base-Base interactions energy: -459.791 where: short stacking energy: -186.264 Base-Backbone interact. energy: -2.418 local terms energy: -197.021952 where: bonds (distance) C4'-P energy: -33.609 bonds (distance) P-C4' energy: -36.642 flat angles C4'-P-C4' energy: -40.303 flat angles P-C4'-P energy: -29.658 tors. eta vs tors. theta energy: -56.811 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: 5, replica: 8 ===================================== Write number: 284 Temperature: 1.100000 Total energy: -578.376768 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.376768 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.376768 (E_RNA) where: Base-Base interactions energy: -384.639 where: short stacking energy: -170.313 Base-Backbone interact. energy: -0.102 local terms energy: -193.635342 where: bonds (distance) C4'-P energy: -38.827 bonds (distance) P-C4' energy: -37.528 flat angles C4'-P-C4' energy: -44.379 flat angles P-C4'-P energy: -28.358 tors. eta vs tors. theta energy: -44.542 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: 1 ===================================== Write number: 284 Temperature: 1.150000 Total energy: -560.504974 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.504974 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.504974 (E_RNA) where: Base-Base interactions energy: -389.575 where: short stacking energy: -163.952 Base-Backbone interact. energy: -0.256 local terms energy: -170.673570 where: bonds (distance) C4'-P energy: -32.075 bonds (distance) P-C4' energy: -25.168 flat angles C4'-P-C4' energy: -41.197 flat angles P-C4'-P energy: -32.134 tors. eta vs tors. theta energy: -40.099 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: 6 ===================================== Write number: 284 Temperature: 1.200000 Total energy: -417.470793 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -417.470793 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -417.470793 (E_RNA) where: Base-Base interactions energy: -255.057 where: short stacking energy: -120.504 Base-Backbone interact. energy: -1.294 local terms energy: -161.120109 where: bonds (distance) C4'-P energy: -30.575 bonds (distance) P-C4' energy: -39.076 flat angles C4'-P-C4' energy: -30.410 flat angles P-C4'-P energy: -35.043 tors. eta vs tors. theta energy: -26.016 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: 8, replica: 5 ===================================== Write number: 284 Temperature: 1.250000 Total energy: -363.426965 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -363.426965 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -363.426965 (E_RNA) where: Base-Base interactions energy: -220.622 where: short stacking energy: -117.943 Base-Backbone interact. energy: -0.079 local terms energy: -142.725651 where: bonds (distance) C4'-P energy: -41.465 bonds (distance) P-C4' energy: -36.909 flat angles C4'-P-C4' energy: -22.953 flat angles P-C4'-P energy: -21.412 tors. eta vs tors. theta energy: -19.987 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 284 Temperature: 1.300000 Total energy: -281.341982 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -281.341982 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -281.341982 (E_RNA) where: Base-Base interactions energy: -153.966 where: short stacking energy: -84.372 Base-Backbone interact. energy: 1.443 local terms energy: -128.818275 where: bonds (distance) C4'-P energy: -42.540 bonds (distance) P-C4' energy: -34.267 flat angles C4'-P-C4' energy: -24.526 flat angles P-C4'-P energy: -22.249 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: 10, replica: 10 ===================================== Write number: 284 Temperature: 1.350000 Total energy: -168.214541 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -168.214541 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -168.214541 (E_RNA) where: Base-Base interactions energy: -77.940 where: short stacking energy: -67.809 Base-Backbone interact. energy: 2.307 local terms energy: -92.582232 where: bonds (distance) C4'-P energy: -26.400 bonds (distance) P-C4' energy: -24.320 flat angles C4'-P-C4' energy: -32.838 flat angles P-C4'-P energy: -16.321 tors. eta vs tors. theta energy: 7.296 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: 4 ===================================== Write number: 285 Temperature: 0.900000 Total energy: -711.095964 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -711.095964 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -711.095964 (E_RNA) where: Base-Base interactions energy: -500.881 where: short stacking energy: -200.003 Base-Backbone interact. energy: -0.653 local terms energy: -209.562013 where: bonds (distance) C4'-P energy: -35.199 bonds (distance) P-C4' energy: -39.346 flat angles C4'-P-C4' energy: -44.665 flat angles P-C4'-P energy: -31.088 tors. eta vs tors. theta energy: -59.263 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: 2 ===================================== Write number: 285 Temperature: 0.950000 Total energy: -645.652947 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -645.652947 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -645.652947 (E_RNA) where: Base-Base interactions energy: -421.378 where: short stacking energy: -203.341 Base-Backbone interact. energy: -0.006 local terms energy: -224.269171 where: bonds (distance) C4'-P energy: -35.618 bonds (distance) P-C4' energy: -42.860 flat angles C4'-P-C4' energy: -47.848 flat angles P-C4'-P energy: -30.921 tors. eta vs tors. theta energy: -67.021 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 285 Temperature: 1.000000 Total energy: -659.950543 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -659.950543 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -659.950543 (E_RNA) where: Base-Base interactions energy: -451.189 where: short stacking energy: -195.186 Base-Backbone interact. energy: -0.557 local terms energy: -208.204526 where: bonds (distance) C4'-P energy: -35.713 bonds (distance) P-C4' energy: -36.495 flat angles C4'-P-C4' energy: -39.089 flat angles P-C4'-P energy: -33.085 tors. eta vs tors. theta energy: -63.822 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 285 Temperature: 1.050000 Total energy: -589.152944 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.152944 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.152944 (E_RNA) where: Base-Base interactions energy: -393.376 where: short stacking energy: -157.645 Base-Backbone interact. energy: 0.275 local terms energy: -196.051337 where: bonds (distance) C4'-P energy: -46.904 bonds (distance) P-C4' energy: -37.840 flat angles C4'-P-C4' energy: -39.042 flat angles P-C4'-P energy: -29.975 tors. eta vs tors. theta energy: -42.291 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: 3 ===================================== Write number: 285 Temperature: 1.100000 Total energy: -628.570963 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -628.570963 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -628.570963 (E_RNA) where: Base-Base interactions energy: -423.385 where: short stacking energy: -187.599 Base-Backbone interact. energy: -1.039 local terms energy: -204.147073 where: bonds (distance) C4'-P energy: -36.600 bonds (distance) P-C4' energy: -38.376 flat angles C4'-P-C4' energy: -40.409 flat angles P-C4'-P energy: -28.395 tors. eta vs tors. theta energy: -60.366 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: 1 ===================================== Write number: 285 Temperature: 1.150000 Total energy: -537.685023 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.685023 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.685023 (E_RNA) where: Base-Base interactions energy: -355.002 where: short stacking energy: -158.496 Base-Backbone interact. energy: -1.987 local terms energy: -180.695986 where: bonds (distance) C4'-P energy: -32.724 bonds (distance) P-C4' energy: -37.901 flat angles C4'-P-C4' energy: -42.693 flat angles P-C4'-P energy: -22.516 tors. eta vs tors. theta energy: -44.862 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: 6 ===================================== Write number: 285 Temperature: 1.200000 Total energy: -430.610528 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -430.610528 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -430.610528 (E_RNA) where: Base-Base interactions energy: -262.640 where: short stacking energy: -129.383 Base-Backbone interact. energy: -0.803 local terms energy: -167.167722 where: bonds (distance) C4'-P energy: -38.786 bonds (distance) P-C4' energy: -42.454 flat angles C4'-P-C4' energy: -33.700 flat angles P-C4'-P energy: -22.681 tors. eta vs tors. theta energy: -29.546 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 285 Temperature: 1.250000 Total energy: -394.567136 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -394.567136 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -394.567136 (E_RNA) where: Base-Base interactions energy: -252.986 where: short stacking energy: -130.545 Base-Backbone interact. energy: 3.905 local terms energy: -145.485854 where: bonds (distance) C4'-P energy: -32.565 bonds (distance) P-C4' energy: -37.109 flat angles C4'-P-C4' energy: -30.998 flat angles P-C4'-P energy: -16.035 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: 9, replica: 9 ===================================== Write number: 285 Temperature: 1.300000 Total energy: -288.966568 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -288.966568 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -288.966568 (E_RNA) where: Base-Base interactions energy: -170.390 where: short stacking energy: -89.563 Base-Backbone interact. energy: 0.398 local terms energy: -118.974261 where: bonds (distance) C4'-P energy: -32.141 bonds (distance) P-C4' energy: -32.536 flat angles C4'-P-C4' energy: -31.049 flat angles P-C4'-P energy: -16.995 tors. eta vs tors. theta energy: -6.253 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: 10 ===================================== Write number: 285 Temperature: 1.350000 Total energy: -183.634595 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -183.634595 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -183.634595 (E_RNA) where: Base-Base interactions energy: -65.190 where: short stacking energy: -50.048 Base-Backbone interact. energy: -1.581 local terms energy: -116.863360 where: bonds (distance) C4'-P energy: -32.850 bonds (distance) P-C4' energy: -43.682 flat angles C4'-P-C4' energy: -23.113 flat angles P-C4'-P energy: -16.246 tors. eta vs tors. theta energy: -0.973 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: 286 Temperature: 0.900000 Total energy: -701.698135 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -701.698135 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -701.698135 (E_RNA) where: Base-Base interactions energy: -491.397 where: short stacking energy: -195.344 Base-Backbone interact. energy: -0.067 local terms energy: -210.233971 where: bonds (distance) C4'-P energy: -46.724 bonds (distance) P-C4' energy: -36.140 flat angles C4'-P-C4' energy: -45.915 flat angles P-C4'-P energy: -24.013 tors. eta vs tors. theta energy: -57.442 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 286 Temperature: 0.950000 Total energy: -677.947617 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -677.947617 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -677.947617 (E_RNA) where: Base-Base interactions energy: -459.537 where: short stacking energy: -204.303 Base-Backbone interact. energy: -0.422 local terms energy: -217.987781 where: bonds (distance) C4'-P energy: -37.490 bonds (distance) P-C4' energy: -34.585 flat angles C4'-P-C4' energy: -44.745 flat angles P-C4'-P energy: -32.418 tors. eta vs tors. theta energy: -68.748 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 286 Temperature: 1.000000 Total energy: -614.098148 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -614.098148 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -614.098148 (E_RNA) where: Base-Base interactions energy: -427.217 where: short stacking energy: -171.406 Base-Backbone interact. energy: -1.386 local terms energy: -185.494360 where: bonds (distance) C4'-P energy: -38.111 bonds (distance) P-C4' energy: -39.241 flat angles C4'-P-C4' energy: -45.499 flat angles P-C4'-P energy: -18.031 tors. eta vs tors. theta energy: -44.613 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 286 Temperature: 1.050000 Total energy: -656.506515 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -656.506515 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -656.506515 (E_RNA) where: Base-Base interactions energy: -449.598 where: short stacking energy: -189.386 Base-Backbone interact. energy: -0.607 local terms energy: -206.301936 where: bonds (distance) C4'-P energy: -38.413 bonds (distance) P-C4' energy: -42.498 flat angles C4'-P-C4' energy: -36.730 flat angles P-C4'-P energy: -26.847 tors. eta vs tors. theta energy: -61.813 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: 286 Temperature: 1.100000 Total energy: -637.386211 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -637.386211 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -637.386211 (E_RNA) where: Base-Base interactions energy: -449.274 where: short stacking energy: -181.494 Base-Backbone interact. energy: -1.154 local terms energy: -186.958341 where: bonds (distance) C4'-P energy: -38.833 bonds (distance) P-C4' energy: -29.599 flat angles C4'-P-C4' energy: -40.334 flat angles P-C4'-P energy: -26.657 tors. eta vs tors. theta energy: -51.535 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: 6, replica: 1 ===================================== Write number: 286 Temperature: 1.150000 Total energy: -534.244926 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.244926 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.244926 (E_RNA) where: Base-Base interactions energy: -353.707 where: short stacking energy: -148.250 Base-Backbone interact. energy: 0.142 local terms energy: -180.679434 where: bonds (distance) C4'-P energy: -34.790 bonds (distance) P-C4' energy: -39.357 flat angles C4'-P-C4' energy: -40.400 flat angles P-C4'-P energy: -32.428 tors. eta vs tors. theta energy: -33.704 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 286 Temperature: 1.200000 Total energy: -423.340509 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -423.340509 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -423.340509 (E_RNA) where: Base-Base interactions energy: -264.950 where: short stacking energy: -137.502 Base-Backbone interact. energy: -0.558 local terms energy: -157.832067 where: bonds (distance) C4'-P energy: -36.188 bonds (distance) P-C4' energy: -34.622 flat angles C4'-P-C4' energy: -35.908 flat angles P-C4'-P energy: -18.109 tors. eta vs tors. theta energy: -33.005 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: 8, replica: 6 ===================================== Write number: 286 Temperature: 1.250000 Total energy: -420.651397 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -420.651397 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -420.651397 (E_RNA) where: Base-Base interactions energy: -277.739 where: short stacking energy: -138.154 Base-Backbone interact. energy: -0.022 local terms energy: -142.890361 where: bonds (distance) C4'-P energy: -23.132 bonds (distance) P-C4' energy: -37.413 flat angles C4'-P-C4' energy: -37.571 flat angles P-C4'-P energy: -11.196 tors. eta vs tors. theta energy: -33.578 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 286 Temperature: 1.300000 Total energy: -200.457558 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -200.457558 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -200.457558 (E_RNA) where: Base-Base interactions energy: -74.539 where: short stacking energy: -51.015 Base-Backbone interact. energy: 0.555 local terms energy: -126.473126 where: bonds (distance) C4'-P energy: -37.043 bonds (distance) P-C4' energy: -34.946 flat angles C4'-P-C4' energy: -37.769 flat angles P-C4'-P energy: -14.585 tors. eta vs tors. theta energy: -2.130 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 286 Temperature: 1.350000 Total energy: -263.493486 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -263.493486 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -263.493486 (E_RNA) where: Base-Base interactions energy: -137.395 where: short stacking energy: -70.804 Base-Backbone interact. energy: 0.197 local terms energy: -126.295759 where: bonds (distance) C4'-P energy: -33.470 bonds (distance) P-C4' energy: -35.315 flat angles C4'-P-C4' energy: -36.793 flat angles P-C4'-P energy: -22.947 tors. eta vs tors. theta energy: 2.230 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 287 Temperature: 0.900000 Total energy: -700.868281 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -700.868281 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -700.868281 (E_RNA) where: Base-Base interactions energy: -497.758 where: short stacking energy: -186.840 Base-Backbone interact. energy: 1.090 local terms energy: -204.199716 where: bonds (distance) C4'-P energy: -38.476 bonds (distance) P-C4' energy: -36.487 flat angles C4'-P-C4' energy: -40.690 flat angles P-C4'-P energy: -33.010 tors. eta vs tors. theta energy: -55.537 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 287 Temperature: 0.950000 Total energy: -673.572516 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -673.572516 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -673.572516 (E_RNA) where: Base-Base interactions energy: -451.568 where: short stacking energy: -197.586 Base-Backbone interact. energy: -0.532 local terms energy: -221.472381 where: bonds (distance) C4'-P energy: -42.601 bonds (distance) P-C4' energy: -40.248 flat angles C4'-P-C4' energy: -42.647 flat angles P-C4'-P energy: -28.019 tors. eta vs tors. theta energy: -67.957 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 287 Temperature: 1.000000 Total energy: -606.750427 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.750427 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.750427 (E_RNA) where: Base-Base interactions energy: -409.254 where: short stacking energy: -155.547 Base-Backbone interact. energy: -0.426 local terms energy: -197.069943 where: bonds (distance) C4'-P energy: -38.557 bonds (distance) P-C4' energy: -44.966 flat angles C4'-P-C4' energy: -42.848 flat angles P-C4'-P energy: -31.197 tors. eta vs tors. theta energy: -39.501 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 287 Temperature: 1.050000 Total energy: -646.561354 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -646.561354 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -646.561354 (E_RNA) where: Base-Base interactions energy: -450.017 where: short stacking energy: -180.818 Base-Backbone interact. energy: -0.666 local terms energy: -195.879116 where: bonds (distance) C4'-P energy: -38.588 bonds (distance) P-C4' energy: -40.045 flat angles C4'-P-C4' energy: -40.726 flat angles P-C4'-P energy: -25.798 tors. eta vs tors. theta energy: -50.722 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: 7 ===================================== Write number: 287 Temperature: 1.100000 Total energy: -638.278107 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -638.278107 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -638.278107 (E_RNA) where: Base-Base interactions energy: -438.237 where: short stacking energy: -197.956 Base-Backbone interact. energy: 0.894 local terms energy: -200.934998 where: bonds (distance) C4'-P energy: -40.791 bonds (distance) P-C4' energy: -39.928 flat angles C4'-P-C4' energy: -38.316 flat angles P-C4'-P energy: -23.768 tors. eta vs tors. theta energy: -58.133 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 287 Temperature: 1.150000 Total energy: -546.370392 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.370392 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.370392 (E_RNA) where: Base-Base interactions energy: -359.985 where: short stacking energy: -152.820 Base-Backbone interact. energy: -0.334 local terms energy: -186.051042 where: bonds (distance) C4'-P energy: -41.667 bonds (distance) P-C4' energy: -36.617 flat angles C4'-P-C4' energy: -40.190 flat angles P-C4'-P energy: -28.085 tors. eta vs tors. theta energy: -39.491 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 287 Temperature: 1.200000 Total energy: -420.027971 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -420.027971 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -420.027971 (E_RNA) where: Base-Base interactions energy: -260.317 where: short stacking energy: -118.872 Base-Backbone interact. energy: -0.984 local terms energy: -158.726808 where: bonds (distance) C4'-P energy: -37.150 bonds (distance) P-C4' energy: -34.705 flat angles C4'-P-C4' energy: -41.848 flat angles P-C4'-P energy: -25.792 tors. eta vs tors. theta energy: -19.231 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: 6 ===================================== Write number: 287 Temperature: 1.250000 Total energy: -425.831061 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -425.831061 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -425.831061 (E_RNA) where: Base-Base interactions energy: -257.420 where: short stacking energy: -106.198 Base-Backbone interact. energy: -0.153 local terms energy: -168.258049 where: bonds (distance) C4'-P energy: -39.073 bonds (distance) P-C4' energy: -50.637 flat angles C4'-P-C4' energy: -33.288 flat angles P-C4'-P energy: -22.298 tors. eta vs tors. theta energy: -22.962 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 287 Temperature: 1.300000 Total energy: -183.431194 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -183.431194 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -183.431194 (E_RNA) where: Base-Base interactions energy: -67.648 where: short stacking energy: -63.179 Base-Backbone interact. energy: 2.310 local terms energy: -118.092903 where: bonds (distance) C4'-P energy: -32.173 bonds (distance) P-C4' energy: -35.652 flat angles C4'-P-C4' energy: -34.621 flat angles P-C4'-P energy: -15.575 tors. eta vs tors. theta energy: -0.072 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: 10, replica: 9 ===================================== Write number: 287 Temperature: 1.350000 Total energy: -281.634912 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -281.634912 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -281.634912 (E_RNA) where: Base-Base interactions energy: -167.277 where: short stacking energy: -79.027 Base-Backbone interact. energy: -0.430 local terms energy: -113.927666 where: bonds (distance) C4'-P energy: -26.944 bonds (distance) P-C4' energy: -35.393 flat angles C4'-P-C4' energy: -34.913 flat angles P-C4'-P energy: -14.937 tors. eta vs tors. theta energy: -1.741 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 288 Temperature: 0.900000 Total energy: -706.123182 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -706.123182 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -706.123182 (E_RNA) where: Base-Base interactions energy: -482.008 where: short stacking energy: -195.279 Base-Backbone interact. energy: -2.313 local terms energy: -221.802491 where: bonds (distance) C4'-P energy: -41.984 bonds (distance) P-C4' energy: -41.118 flat angles C4'-P-C4' energy: -45.199 flat angles P-C4'-P energy: -32.365 tors. eta vs tors. theta energy: -61.137 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 288 Temperature: 0.950000 Total energy: -667.406748 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -667.406748 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -667.406748 (E_RNA) where: Base-Base interactions energy: -437.107 where: short stacking energy: -203.700 Base-Backbone interact. energy: -0.029 local terms energy: -230.271277 where: bonds (distance) C4'-P energy: -44.591 bonds (distance) P-C4' energy: -41.947 flat angles C4'-P-C4' energy: -42.548 flat angles P-C4'-P energy: -32.281 tors. eta vs tors. theta energy: -68.904 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 288 Temperature: 1.000000 Total energy: -661.136654 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -661.136654 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -661.136654 (E_RNA) where: Base-Base interactions energy: -442.168 where: short stacking energy: -172.967 Base-Backbone interact. energy: -1.740 local terms energy: -217.228470 where: bonds (distance) C4'-P energy: -41.243 bonds (distance) P-C4' energy: -42.408 flat angles C4'-P-C4' energy: -48.376 flat angles P-C4'-P energy: -30.752 tors. eta vs tors. theta energy: -54.449 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 288 Temperature: 1.050000 Total energy: -614.118376 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -614.118376 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -614.118376 (E_RNA) where: Base-Base interactions energy: -442.665 where: short stacking energy: -171.036 Base-Backbone interact. energy: -1.529 local terms energy: -169.924920 where: bonds (distance) C4'-P energy: -31.017 bonds (distance) P-C4' energy: -43.220 flat angles C4'-P-C4' energy: -34.020 flat angles P-C4'-P energy: -26.728 tors. eta vs tors. theta energy: -34.939 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: 7 ===================================== Write number: 288 Temperature: 1.100000 Total energy: -616.297026 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -616.297026 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -616.297026 (E_RNA) where: Base-Base interactions energy: -417.608 where: short stacking energy: -172.675 Base-Backbone interact. energy: -0.282 local terms energy: -198.407353 where: bonds (distance) C4'-P energy: -39.960 bonds (distance) P-C4' energy: -37.550 flat angles C4'-P-C4' energy: -41.342 flat angles P-C4'-P energy: -28.385 tors. eta vs tors. theta energy: -51.171 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 288 Temperature: 1.150000 Total energy: -528.553388 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.553388 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.553388 (E_RNA) where: Base-Base interactions energy: -368.289 where: short stacking energy: -150.690 Base-Backbone interact. energy: 4.032 local terms energy: -164.297031 where: bonds (distance) C4'-P energy: -31.201 bonds (distance) P-C4' energy: -29.810 flat angles C4'-P-C4' energy: -38.203 flat angles P-C4'-P energy: -32.176 tors. eta vs tors. theta energy: -32.906 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: 6 ===================================== Write number: 288 Temperature: 1.200000 Total energy: -430.713245 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -430.713245 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -430.713245 (E_RNA) where: Base-Base interactions energy: -257.109 where: short stacking energy: -122.749 Base-Backbone interact. energy: -0.576 local terms energy: -173.028231 where: bonds (distance) C4'-P energy: -40.960 bonds (distance) P-C4' energy: -40.929 flat angles C4'-P-C4' energy: -37.695 flat angles P-C4'-P energy: -23.561 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: 8, replica: 5 ===================================== Write number: 288 Temperature: 1.250000 Total energy: -364.831950 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -364.831950 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -364.831950 (E_RNA) where: Base-Base interactions energy: -209.950 where: short stacking energy: -100.425 Base-Backbone interact. energy: -0.266 local terms energy: -154.615156 where: bonds (distance) C4'-P energy: -40.268 bonds (distance) P-C4' energy: -38.361 flat angles C4'-P-C4' energy: -30.103 flat angles P-C4'-P energy: -26.177 tors. eta vs tors. theta energy: -19.705 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: 9, replica: 9 ===================================== Write number: 288 Temperature: 1.300000 Total energy: -318.206031 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -318.206031 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -318.206031 (E_RNA) where: Base-Base interactions energy: -187.435 where: short stacking energy: -102.532 Base-Backbone interact. energy: -0.923 local terms energy: -129.847560 where: bonds (distance) C4'-P energy: -23.461 bonds (distance) P-C4' energy: -34.339 flat angles C4'-P-C4' energy: -41.334 flat angles P-C4'-P energy: -11.220 tors. eta vs tors. theta energy: -19.493 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: 10 ===================================== Write number: 288 Temperature: 1.350000 Total energy: -184.292933 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -184.292933 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -184.292933 (E_RNA) where: Base-Base interactions energy: -51.904 where: short stacking energy: -44.176 Base-Backbone interact. energy: -1.610 local terms energy: -130.778659 where: bonds (distance) C4'-P energy: -37.072 bonds (distance) P-C4' energy: -46.734 flat angles C4'-P-C4' energy: -21.774 flat angles P-C4'-P energy: -22.407 tors. eta vs tors. theta energy: -2.792 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 289 Temperature: 0.900000 Total energy: -701.325809 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -701.325809 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -701.325809 (E_RNA) where: Base-Base interactions energy: -485.705 where: short stacking energy: -201.210 Base-Backbone interact. energy: -2.272 local terms energy: -213.348314 where: bonds (distance) C4'-P energy: -36.445 bonds (distance) P-C4' energy: -43.261 flat angles C4'-P-C4' energy: -44.859 flat angles P-C4'-P energy: -26.781 tors. eta vs tors. theta energy: -62.002 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: 3 ===================================== Write number: 289 Temperature: 0.950000 Total energy: -668.770207 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -668.770207 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -668.770207 (E_RNA) where: Base-Base interactions energy: -450.699 where: short stacking energy: -193.015 Base-Backbone interact. energy: -0.259 local terms energy: -217.812313 where: bonds (distance) C4'-P energy: -45.246 bonds (distance) P-C4' energy: -37.166 flat angles C4'-P-C4' energy: -46.286 flat angles P-C4'-P energy: -29.317 tors. eta vs tors. theta energy: -59.797 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 289 Temperature: 1.000000 Total energy: -660.242114 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -660.242114 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -660.242114 (E_RNA) where: Base-Base interactions energy: -450.330 where: short stacking energy: -198.989 Base-Backbone interact. energy: -0.749 local terms energy: -209.163618 where: bonds (distance) C4'-P energy: -31.031 bonds (distance) P-C4' energy: -29.049 flat angles C4'-P-C4' energy: -44.808 flat angles P-C4'-P energy: -34.581 tors. eta vs tors. theta energy: -69.695 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 289 Temperature: 1.050000 Total energy: -637.099557 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -637.099557 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -637.099557 (E_RNA) where: Base-Base interactions energy: -440.823 where: short stacking energy: -191.941 Base-Backbone interact. energy: -1.457 local terms energy: -194.819362 where: bonds (distance) C4'-P energy: -33.608 bonds (distance) P-C4' energy: -34.511 flat angles C4'-P-C4' energy: -45.146 flat angles P-C4'-P energy: -27.454 tors. eta vs tors. theta energy: -54.101 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: 8 ===================================== Write number: 289 Temperature: 1.100000 Total energy: -594.082821 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.082821 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.082821 (E_RNA) where: Base-Base interactions energy: -417.605 where: short stacking energy: -155.107 Base-Backbone interact. energy: 0.721 local terms energy: -177.198324 where: bonds (distance) C4'-P energy: -32.823 bonds (distance) P-C4' energy: -39.894 flat angles C4'-P-C4' energy: -37.834 flat angles P-C4'-P energy: -25.416 tors. eta vs tors. theta energy: -41.231 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 289 Temperature: 1.150000 Total energy: -486.743473 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -486.743473 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -486.743473 (E_RNA) where: Base-Base interactions energy: -333.076 where: short stacking energy: -144.759 Base-Backbone interact. energy: -0.824 local terms energy: -152.844155 where: bonds (distance) C4'-P energy: -34.227 bonds (distance) P-C4' energy: -37.477 flat angles C4'-P-C4' energy: -35.936 flat angles P-C4'-P energy: -17.297 tors. eta vs tors. theta energy: -27.907 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 289 Temperature: 1.200000 Total energy: -409.199801 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -409.199801 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -409.199801 (E_RNA) where: Base-Base interactions energy: -259.686 where: short stacking energy: -117.166 Base-Backbone interact. energy: -0.934 local terms energy: -148.579245 where: bonds (distance) C4'-P energy: -30.300 bonds (distance) P-C4' energy: -35.701 flat angles C4'-P-C4' energy: -32.729 flat angles P-C4'-P energy: -30.232 tors. eta vs tors. theta energy: -19.618 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: 5 ===================================== Write number: 289 Temperature: 1.250000 Total energy: -384.554041 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -384.554041 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -384.554041 (E_RNA) where: Base-Base interactions energy: -256.374 where: short stacking energy: -125.038 Base-Backbone interact. energy: 0.779 local terms energy: -128.959335 where: bonds (distance) C4'-P energy: -26.942 bonds (distance) P-C4' energy: -34.768 flat angles C4'-P-C4' energy: -18.168 flat angles P-C4'-P energy: -24.491 tors. eta vs tors. theta energy: -24.591 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: 9 ===================================== Write number: 289 Temperature: 1.300000 Total energy: -338.468743 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -338.468743 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -338.468743 (E_RNA) where: Base-Base interactions energy: -184.766 where: short stacking energy: -97.615 Base-Backbone interact. energy: -0.850 local terms energy: -152.852831 where: bonds (distance) C4'-P energy: -35.895 bonds (distance) P-C4' energy: -45.668 flat angles C4'-P-C4' energy: -30.818 flat angles P-C4'-P energy: -25.942 tors. eta vs tors. theta energy: -14.530 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: 10, replica: 10 ===================================== Write number: 289 Temperature: 1.350000 Total energy: -173.505089 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -173.505089 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -173.505089 (E_RNA) where: Base-Base interactions energy: -57.480 where: short stacking energy: -38.183 Base-Backbone interact. energy: -0.879 local terms energy: -115.146764 where: bonds (distance) C4'-P energy: -44.707 bonds (distance) P-C4' energy: -24.080 flat angles C4'-P-C4' energy: -31.532 flat angles P-C4'-P energy: -15.471 tors. eta vs tors. theta energy: 0.643 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 290 Temperature: 0.900000 Total energy: -682.824855 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -682.824855 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -682.824855 (E_RNA) where: Base-Base interactions energy: -469.267 where: short stacking energy: -180.206 Base-Backbone interact. energy: -0.704 local terms energy: -212.853878 where: bonds (distance) C4'-P energy: -38.212 bonds (distance) P-C4' energy: -48.383 flat angles C4'-P-C4' energy: -37.300 flat angles P-C4'-P energy: -30.971 tors. eta vs tors. theta energy: -57.988 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 290 Temperature: 0.950000 Total energy: -693.971205 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -693.971205 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -693.971205 (E_RNA) where: Base-Base interactions energy: -472.664 where: short stacking energy: -204.325 Base-Backbone interact. energy: -0.511 local terms energy: -220.795391 where: bonds (distance) C4'-P energy: -40.829 bonds (distance) P-C4' energy: -39.171 flat angles C4'-P-C4' energy: -45.076 flat angles P-C4'-P energy: -34.309 tors. eta vs tors. theta energy: -61.410 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: 2 ===================================== Write number: 290 Temperature: 1.000000 Total energy: -652.044252 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -652.044252 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -652.044252 (E_RNA) where: Base-Base interactions energy: -431.856 where: short stacking energy: -201.980 Base-Backbone interact. energy: -0.200 local terms energy: -219.988944 where: bonds (distance) C4'-P energy: -38.980 bonds (distance) P-C4' energy: -38.980 flat angles C4'-P-C4' energy: -44.511 flat angles P-C4'-P energy: -33.137 tors. eta vs tors. theta energy: -64.380 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: 4, replica: 7 ===================================== Write number: 290 Temperature: 1.050000 Total energy: -635.678519 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -635.678519 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -635.678519 (E_RNA) where: Base-Base interactions energy: -430.322 where: short stacking energy: -175.117 Base-Backbone interact. energy: -0.217 local terms energy: -205.139867 where: bonds (distance) C4'-P energy: -45.744 bonds (distance) P-C4' energy: -38.191 flat angles C4'-P-C4' energy: -41.812 flat angles P-C4'-P energy: -24.296 tors. eta vs tors. theta energy: -55.096 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: 8 ===================================== Write number: 290 Temperature: 1.100000 Total energy: -563.596318 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.596318 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.596318 (E_RNA) where: Base-Base interactions energy: -401.153 where: short stacking energy: -160.933 Base-Backbone interact. energy: -0.361 local terms energy: -162.082247 where: bonds (distance) C4'-P energy: -31.143 bonds (distance) P-C4' energy: -32.166 flat angles C4'-P-C4' energy: -39.360 flat angles P-C4'-P energy: -18.702 tors. eta vs tors. theta energy: -40.711 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 290 Temperature: 1.150000 Total energy: -509.914731 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -509.914731 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.914731 (E_RNA) where: Base-Base interactions energy: -344.982 where: short stacking energy: -148.026 Base-Backbone interact. energy: 4.540 local terms energy: -169.472760 where: bonds (distance) C4'-P energy: -36.430 bonds (distance) P-C4' energy: -39.833 flat angles C4'-P-C4' energy: -40.783 flat angles P-C4'-P energy: -26.500 tors. eta vs tors. theta energy: -25.927 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 290 Temperature: 1.200000 Total energy: -383.159699 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -383.159699 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -383.159699 (E_RNA) where: Base-Base interactions energy: -236.528 where: short stacking energy: -106.624 Base-Backbone interact. energy: -0.465 local terms energy: -146.166549 where: bonds (distance) C4'-P energy: -34.765 bonds (distance) P-C4' energy: -28.724 flat angles C4'-P-C4' energy: -39.213 flat angles P-C4'-P energy: -20.579 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: 8, replica: 6 ===================================== Write number: 290 Temperature: 1.250000 Total energy: -393.844365 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -393.844365 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -393.844365 (E_RNA) where: Base-Base interactions energy: -259.643 where: short stacking energy: -112.820 Base-Backbone interact. energy: -0.936 local terms energy: -133.265966 where: bonds (distance) C4'-P energy: -34.603 bonds (distance) P-C4' energy: -35.239 flat angles C4'-P-C4' energy: -33.473 flat angles P-C4'-P energy: -14.995 tors. eta vs tors. theta energy: -14.955 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: 9, replica: 9 ===================================== Write number: 290 Temperature: 1.300000 Total energy: -339.144357 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -339.144357 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -339.144357 (E_RNA) where: Base-Base interactions energy: -210.058 where: short stacking energy: -109.647 Base-Backbone interact. energy: -0.552 local terms energy: -128.534759 where: bonds (distance) C4'-P energy: -19.727 bonds (distance) P-C4' energy: -36.250 flat angles C4'-P-C4' energy: -27.425 flat angles P-C4'-P energy: -20.697 tors. eta vs tors. theta energy: -24.436 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: 10, replica: 10 ===================================== Write number: 290 Temperature: 1.350000 Total energy: -201.306078 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -201.306078 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -201.306078 (E_RNA) where: Base-Base interactions energy: -93.763 where: short stacking energy: -36.716 Base-Backbone interact. energy: 5.447 local terms energy: -112.990247 where: bonds (distance) C4'-P energy: -36.962 bonds (distance) P-C4' energy: -40.448 flat angles C4'-P-C4' energy: -17.100 flat angles P-C4'-P energy: -23.909 tors. eta vs tors. theta energy: 5.428 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: 3 ===================================== Write number: 291 Temperature: 0.900000 Total energy: -690.242366 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -690.242366 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -690.242366 (E_RNA) where: Base-Base interactions energy: -480.411 where: short stacking energy: -186.031 Base-Backbone interact. energy: -1.283 local terms energy: -208.547767 where: bonds (distance) C4'-P energy: -39.630 bonds (distance) P-C4' energy: -39.676 flat angles C4'-P-C4' energy: -43.621 flat angles P-C4'-P energy: -29.909 tors. eta vs tors. theta energy: -55.712 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 291 Temperature: 0.950000 Total energy: -680.236542 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -680.236542 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -680.236542 (E_RNA) where: Base-Base interactions energy: -454.946 where: short stacking energy: -210.360 Base-Backbone interact. energy: -0.629 local terms energy: -224.661908 where: bonds (distance) C4'-P energy: -43.848 bonds (distance) P-C4' energy: -39.883 flat angles C4'-P-C4' energy: -43.652 flat angles P-C4'-P energy: -27.324 tors. eta vs tors. theta energy: -69.956 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 291 Temperature: 1.000000 Total energy: -660.610941 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -660.610941 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -660.610941 (E_RNA) where: Base-Base interactions energy: -457.650 where: short stacking energy: -181.058 Base-Backbone interact. energy: -0.655 local terms energy: -202.305934 where: bonds (distance) C4'-P energy: -37.986 bonds (distance) P-C4' energy: -39.396 flat angles C4'-P-C4' energy: -39.228 flat angles P-C4'-P energy: -32.188 tors. eta vs tors. theta energy: -53.508 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 291 Temperature: 1.050000 Total energy: -646.464874 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -646.464874 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -646.464874 (E_RNA) where: Base-Base interactions energy: -450.073 where: short stacking energy: -194.931 Base-Backbone interact. energy: -0.293 local terms energy: -196.099320 where: bonds (distance) C4'-P energy: -33.565 bonds (distance) P-C4' energy: -34.461 flat angles C4'-P-C4' energy: -42.199 flat angles P-C4'-P energy: -28.445 tors. eta vs tors. theta energy: -57.429 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: 5, replica: 8 ===================================== Write number: 291 Temperature: 1.100000 Total energy: -568.218435 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.218435 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.218435 (E_RNA) where: Base-Base interactions energy: -386.063 where: short stacking energy: -157.435 Base-Backbone interact. energy: -0.438 local terms energy: -181.717657 where: bonds (distance) C4'-P energy: -36.324 bonds (distance) P-C4' energy: -35.857 flat angles C4'-P-C4' energy: -46.114 flat angles P-C4'-P energy: -26.995 tors. eta vs tors. theta energy: -36.428 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: 6, replica: 1 ===================================== Write number: 291 Temperature: 1.150000 Total energy: -529.483915 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.483915 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.483915 (E_RNA) where: Base-Base interactions energy: -357.741 where: short stacking energy: -151.251 Base-Backbone interact. energy: -0.325 local terms energy: -171.418421 where: bonds (distance) C4'-P energy: -34.960 bonds (distance) P-C4' energy: -26.707 flat angles C4'-P-C4' energy: -46.921 flat angles P-C4'-P energy: -24.415 tors. eta vs tors. theta energy: -38.416 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: 7, replica: 5 ===================================== Write number: 291 Temperature: 1.200000 Total energy: -393.400948 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -393.400948 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -393.400948 (E_RNA) where: Base-Base interactions energy: -226.955 where: short stacking energy: -108.060 Base-Backbone interact. energy: 0.278 local terms energy: -166.723312 where: bonds (distance) C4'-P energy: -41.148 bonds (distance) P-C4' energy: -32.458 flat angles C4'-P-C4' energy: -39.207 flat angles P-C4'-P energy: -23.976 tors. eta vs tors. theta energy: -29.934 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: 6 ===================================== Write number: 291 Temperature: 1.250000 Total energy: -379.552048 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -379.552048 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -379.552048 (E_RNA) where: Base-Base interactions energy: -233.268 where: short stacking energy: -105.794 Base-Backbone interact. energy: -0.984 local terms energy: -145.299705 where: bonds (distance) C4'-P energy: -34.667 bonds (distance) P-C4' energy: -39.426 flat angles C4'-P-C4' energy: -27.941 flat angles P-C4'-P energy: -24.516 tors. eta vs tors. theta energy: -18.750 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: 9, replica: 9 ===================================== Write number: 291 Temperature: 1.300000 Total energy: -390.711038 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -390.711038 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -390.711038 (E_RNA) where: Base-Base interactions energy: -232.388 where: short stacking energy: -114.810 Base-Backbone interact. energy: -0.099 local terms energy: -158.224135 where: bonds (distance) C4'-P energy: -30.192 bonds (distance) P-C4' energy: -32.416 flat angles C4'-P-C4' energy: -38.412 flat angles P-C4'-P energy: -30.205 tors. eta vs tors. theta energy: -26.999 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: 10, replica: 10 ===================================== Write number: 291 Temperature: 1.350000 Total energy: -256.814186 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -256.814186 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -256.814186 (E_RNA) where: Base-Base interactions energy: -151.852 where: short stacking energy: -75.556 Base-Backbone interact. energy: 0.701 local terms energy: -105.662888 where: bonds (distance) C4'-P energy: -29.421 bonds (distance) P-C4' energy: -29.565 flat angles C4'-P-C4' energy: -33.483 flat angles P-C4'-P energy: -10.722 tors. eta vs tors. theta energy: -2.470 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 292 Temperature: 0.900000 Total energy: -698.327408 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -698.327408 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -698.327408 (E_RNA) where: Base-Base interactions energy: -490.877 where: short stacking energy: -192.132 Base-Backbone interact. energy: -0.265 local terms energy: -207.185034 where: bonds (distance) C4'-P energy: -38.690 bonds (distance) P-C4' energy: -34.267 flat angles C4'-P-C4' energy: -37.333 flat angles P-C4'-P energy: -34.914 tors. eta vs tors. theta energy: -61.981 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: 2 ===================================== Write number: 292 Temperature: 0.950000 Total energy: -667.796471 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -667.796471 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -667.796471 (E_RNA) where: Base-Base interactions energy: -453.901 where: short stacking energy: -188.673 Base-Backbone interact. energy: -0.200 local terms energy: -213.694898 where: bonds (distance) C4'-P energy: -34.633 bonds (distance) P-C4' energy: -42.754 flat angles C4'-P-C4' energy: -42.740 flat angles P-C4'-P energy: -31.359 tors. eta vs tors. theta energy: -62.208 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: 3, replica: 4 ===================================== Write number: 292 Temperature: 1.000000 Total energy: -646.908692 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -646.908692 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -646.908692 (E_RNA) where: Base-Base interactions energy: -429.007 where: short stacking energy: -180.864 Base-Backbone interact. energy: 2.381 local terms energy: -220.282119 where: bonds (distance) C4'-P energy: -43.802 bonds (distance) P-C4' energy: -40.479 flat angles C4'-P-C4' energy: -43.870 flat angles P-C4'-P energy: -34.714 tors. eta vs tors. theta energy: -57.418 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 292 Temperature: 1.050000 Total energy: -654.410600 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -654.410600 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -654.410600 (E_RNA) where: Base-Base interactions energy: -455.063 where: short stacking energy: -192.509 Base-Backbone interact. energy: 0.630 local terms energy: -199.977689 where: bonds (distance) C4'-P energy: -31.474 bonds (distance) P-C4' energy: -36.041 flat angles C4'-P-C4' energy: -47.300 flat angles P-C4'-P energy: -25.370 tors. eta vs tors. theta energy: -59.792 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: 8 ===================================== Write number: 292 Temperature: 1.100000 Total energy: -558.373508 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.373508 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.373508 (E_RNA) where: Base-Base interactions energy: -380.827 where: short stacking energy: -156.802 Base-Backbone interact. energy: -0.989 local terms energy: -176.557219 where: bonds (distance) C4'-P energy: -39.583 bonds (distance) P-C4' energy: -31.103 flat angles C4'-P-C4' energy: -45.707 flat angles P-C4'-P energy: -20.514 tors. eta vs tors. theta energy: -39.651 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: 1 ===================================== Write number: 292 Temperature: 1.150000 Total energy: -550.324361 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.324361 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.324361 (E_RNA) where: Base-Base interactions energy: -376.498 where: short stacking energy: -161.521 Base-Backbone interact. energy: 0.047 local terms energy: -173.872733 where: bonds (distance) C4'-P energy: -24.630 bonds (distance) P-C4' energy: -36.620 flat angles C4'-P-C4' energy: -39.452 flat angles P-C4'-P energy: -24.870 tors. eta vs tors. theta energy: -48.301 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: 7, replica: 5 ===================================== Write number: 292 Temperature: 1.200000 Total energy: -392.090332 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -392.090332 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -392.090332 (E_RNA) where: Base-Base interactions energy: -249.120 where: short stacking energy: -133.958 Base-Backbone interact. energy: 1.622 local terms energy: -144.592598 where: bonds (distance) C4'-P energy: -28.422 bonds (distance) P-C4' energy: -34.435 flat angles C4'-P-C4' energy: -27.112 flat angles P-C4'-P energy: -19.985 tors. eta vs tors. theta energy: -34.638 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 292 Temperature: 1.250000 Total energy: -401.326504 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -401.326504 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -401.326504 (E_RNA) where: Base-Base interactions energy: -233.418 where: short stacking energy: -122.017 Base-Backbone interact. energy: -2.843 local terms energy: -165.065762 where: bonds (distance) C4'-P energy: -39.814 bonds (distance) P-C4' energy: -39.250 flat angles C4'-P-C4' energy: -36.546 flat angles P-C4'-P energy: -23.753 tors. eta vs tors. theta energy: -25.703 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 292 Temperature: 1.300000 Total energy: -357.691961 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -357.691961 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -357.691961 (E_RNA) where: Base-Base interactions energy: -217.725 where: short stacking energy: -104.069 Base-Backbone interact. energy: -1.158 local terms energy: -138.808828 where: bonds (distance) C4'-P energy: -28.793 bonds (distance) P-C4' energy: -34.507 flat angles C4'-P-C4' energy: -34.759 flat angles P-C4'-P energy: -19.502 tors. eta vs tors. theta energy: -21.248 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 292 Temperature: 1.350000 Total energy: -256.863581 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -256.863581 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -256.863581 (E_RNA) where: Base-Base interactions energy: -131.835 where: short stacking energy: -81.079 Base-Backbone interact. energy: -0.683 local terms energy: -124.345162 where: bonds (distance) C4'-P energy: -30.259 bonds (distance) P-C4' energy: -43.935 flat angles C4'-P-C4' energy: -32.613 flat angles P-C4'-P energy: -5.979 tors. eta vs tors. theta energy: -11.558 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 293 Temperature: 0.900000 Total energy: -692.506607 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -692.506607 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -692.506607 (E_RNA) where: Base-Base interactions energy: -482.821 where: short stacking energy: -199.966 Base-Backbone interact. energy: -0.895 local terms energy: -208.790726 where: bonds (distance) C4'-P energy: -34.953 bonds (distance) P-C4' energy: -37.710 flat angles C4'-P-C4' energy: -41.537 flat angles P-C4'-P energy: -34.722 tors. eta vs tors. theta energy: -59.869 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: 2 ===================================== Write number: 293 Temperature: 0.950000 Total energy: -653.619554 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -653.619554 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -653.619554 (E_RNA) where: Base-Base interactions energy: -442.260 where: short stacking energy: -190.678 Base-Backbone interact. energy: -0.211 local terms energy: -211.149038 where: bonds (distance) C4'-P energy: -38.040 bonds (distance) P-C4' energy: -45.128 flat angles C4'-P-C4' energy: -44.532 flat angles P-C4'-P energy: -22.368 tors. eta vs tors. theta energy: -61.081 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 293 Temperature: 1.000000 Total energy: -664.914451 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -664.914451 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -664.914451 (E_RNA) where: Base-Base interactions energy: -457.717 where: short stacking energy: -176.671 Base-Backbone interact. energy: -1.535 local terms energy: -205.663192 where: bonds (distance) C4'-P energy: -34.115 bonds (distance) P-C4' energy: -43.418 flat angles C4'-P-C4' energy: -46.580 flat angles P-C4'-P energy: -27.669 tors. eta vs tors. theta energy: -53.882 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 293 Temperature: 1.050000 Total energy: -654.548461 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -654.548461 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -654.548461 (E_RNA) where: Base-Base interactions energy: -448.378 where: short stacking energy: -197.345 Base-Backbone interact. energy: 0.592 local terms energy: -206.762649 where: bonds (distance) C4'-P energy: -35.759 bonds (distance) P-C4' energy: -43.874 flat angles C4'-P-C4' energy: -39.604 flat angles P-C4'-P energy: -28.253 tors. eta vs tors. theta energy: -59.272 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: 5, replica: 8 ===================================== Write number: 293 Temperature: 1.100000 Total energy: -556.765875 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.765875 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.765875 (E_RNA) where: Base-Base interactions energy: -372.318 where: short stacking energy: -158.037 Base-Backbone interact. energy: 0.645 local terms energy: -185.093198 where: bonds (distance) C4'-P energy: -30.990 bonds (distance) P-C4' energy: -35.762 flat angles C4'-P-C4' energy: -40.568 flat angles P-C4'-P energy: -29.307 tors. eta vs tors. theta energy: -48.466 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 293 Temperature: 1.150000 Total energy: -540.731441 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.731441 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.731441 (E_RNA) where: Base-Base interactions energy: -374.135 where: short stacking energy: -172.926 Base-Backbone interact. energy: 2.631 local terms energy: -169.227351 where: bonds (distance) C4'-P energy: -29.232 bonds (distance) P-C4' energy: -33.130 flat angles C4'-P-C4' energy: -42.666 flat angles P-C4'-P energy: -21.015 tors. eta vs tors. theta energy: -43.185 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 293 Temperature: 1.200000 Total energy: -405.186894 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -405.186894 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -405.186894 (E_RNA) where: Base-Base interactions energy: -239.546 where: short stacking energy: -113.820 Base-Backbone interact. energy: -0.710 local terms energy: -164.930896 where: bonds (distance) C4'-P energy: -34.183 bonds (distance) P-C4' energy: -46.053 flat angles C4'-P-C4' energy: -35.530 flat angles P-C4'-P energy: -23.933 tors. eta vs tors. theta energy: -25.232 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: 9 ===================================== Write number: 293 Temperature: 1.250000 Total energy: -372.614571 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -372.614571 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -372.614571 (E_RNA) where: Base-Base interactions energy: -254.211 where: short stacking energy: -121.890 Base-Backbone interact. energy: 1.398 local terms energy: -119.801716 where: bonds (distance) C4'-P energy: -27.950 bonds (distance) P-C4' energy: -26.305 flat angles C4'-P-C4' energy: -24.881 flat angles P-C4'-P energy: -17.979 tors. eta vs tors. theta energy: -22.686 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 293 Temperature: 1.300000 Total energy: -360.036445 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -360.036445 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -360.036445 (E_RNA) where: Base-Base interactions energy: -217.820 where: short stacking energy: -103.690 Base-Backbone interact. energy: -0.172 local terms energy: -142.043774 where: bonds (distance) C4'-P energy: -31.759 bonds (distance) P-C4' energy: -35.635 flat angles C4'-P-C4' energy: -28.688 flat angles P-C4'-P energy: -25.471 tors. eta vs tors. theta energy: -20.491 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: 10 ===================================== Write number: 293 Temperature: 1.350000 Total energy: -274.239478 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -274.239478 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -274.239478 (E_RNA) where: Base-Base interactions energy: -140.853 where: short stacking energy: -78.043 Base-Backbone interact. energy: 1.342 local terms energy: -134.728982 where: bonds (distance) C4'-P energy: -37.817 bonds (distance) P-C4' energy: -44.924 flat angles C4'-P-C4' energy: -29.849 flat angles P-C4'-P energy: -17.048 tors. eta vs tors. theta energy: -5.091 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: 2 ===================================== Write number: 294 Temperature: 0.900000 Total energy: -676.747415 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -676.747415 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -676.747415 (E_RNA) where: Base-Base interactions energy: -454.484 where: short stacking energy: -209.141 Base-Backbone interact. energy: -0.763 local terms energy: -221.499731 where: bonds (distance) C4'-P energy: -33.864 bonds (distance) P-C4' energy: -43.505 flat angles C4'-P-C4' energy: -44.657 flat angles P-C4'-P energy: -35.991 tors. eta vs tors. theta energy: -63.483 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: 2, replica: 3 ===================================== Write number: 294 Temperature: 0.950000 Total energy: -692.258204 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -692.258204 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -692.258204 (E_RNA) where: Base-Base interactions energy: -481.895 where: short stacking energy: -185.466 Base-Backbone interact. energy: -2.548 local terms energy: -207.814858 where: bonds (distance) C4'-P energy: -34.571 bonds (distance) P-C4' energy: -38.538 flat angles C4'-P-C4' energy: -42.661 flat angles P-C4'-P energy: -32.882 tors. eta vs tors. theta energy: -59.163 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 294 Temperature: 1.000000 Total energy: -650.016843 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -650.016843 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -650.016843 (E_RNA) where: Base-Base interactions energy: -445.147 where: short stacking energy: -164.370 Base-Backbone interact. energy: -1.430 local terms energy: -203.440620 where: bonds (distance) C4'-P energy: -36.299 bonds (distance) P-C4' energy: -42.981 flat angles C4'-P-C4' energy: -48.917 flat angles P-C4'-P energy: -26.619 tors. eta vs tors. theta energy: -48.624 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 294 Temperature: 1.050000 Total energy: -632.977106 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -632.977106 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -632.977106 (E_RNA) where: Base-Base interactions energy: -437.220 where: short stacking energy: -191.352 Base-Backbone interact. energy: 0.016 local terms energy: -195.772743 where: bonds (distance) C4'-P energy: -32.237 bonds (distance) P-C4' energy: -37.390 flat angles C4'-P-C4' energy: -44.202 flat angles P-C4'-P energy: -25.184 tors. eta vs tors. theta energy: -56.761 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: 8 ===================================== Write number: 294 Temperature: 1.100000 Total energy: -571.582496 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.582496 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.582496 (E_RNA) where: Base-Base interactions energy: -377.684 where: short stacking energy: -165.792 Base-Backbone interact. energy: -1.068 local terms energy: -192.831089 where: bonds (distance) C4'-P energy: -37.806 bonds (distance) P-C4' energy: -35.919 flat angles C4'-P-C4' energy: -48.112 flat angles P-C4'-P energy: -22.884 tors. eta vs tors. theta energy: -48.109 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 294 Temperature: 1.150000 Total energy: -518.385311 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.385311 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.385311 (E_RNA) where: Base-Base interactions energy: -351.116 where: short stacking energy: -146.407 Base-Backbone interact. energy: -1.752 local terms energy: -165.517234 where: bonds (distance) C4'-P energy: -28.883 bonds (distance) P-C4' energy: -35.937 flat angles C4'-P-C4' energy: -40.979 flat angles P-C4'-P energy: -31.580 tors. eta vs tors. theta energy: -28.139 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 294 Temperature: 1.200000 Total energy: -414.746260 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -414.746260 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -414.746260 (E_RNA) where: Base-Base interactions energy: -269.583 where: short stacking energy: -116.383 Base-Backbone interact. energy: -0.185 local terms energy: -144.977306 where: bonds (distance) C4'-P energy: -42.535 bonds (distance) P-C4' energy: -32.347 flat angles C4'-P-C4' energy: -31.747 flat angles P-C4'-P energy: -16.730 tors. eta vs tors. theta energy: -21.619 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 294 Temperature: 1.250000 Total energy: -382.051781 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -382.051781 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -382.051781 (E_RNA) where: Base-Base interactions energy: -225.611 where: short stacking energy: -119.050 Base-Backbone interact. energy: 1.768 local terms energy: -158.209143 where: bonds (distance) C4'-P energy: -34.415 bonds (distance) P-C4' energy: -39.487 flat angles C4'-P-C4' energy: -30.962 flat angles P-C4'-P energy: -20.401 tors. eta vs tors. theta energy: -32.943 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: 6 ===================================== Write number: 294 Temperature: 1.300000 Total energy: -361.127684 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -361.127684 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -361.127684 (E_RNA) where: Base-Base interactions energy: -232.013 where: short stacking energy: -105.624 Base-Backbone interact. energy: -0.444 local terms energy: -128.670492 where: bonds (distance) C4'-P energy: -34.019 bonds (distance) P-C4' energy: -34.091 flat angles C4'-P-C4' energy: -34.563 flat angles P-C4'-P energy: -13.841 tors. eta vs tors. theta energy: -12.156 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 294 Temperature: 1.350000 Total energy: -198.094508 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -198.094508 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -198.094508 (E_RNA) where: Base-Base interactions energy: -85.890 where: short stacking energy: -62.484 Base-Backbone interact. energy: 1.045 local terms energy: -113.249703 where: bonds (distance) C4'-P energy: -35.977 bonds (distance) P-C4' energy: -36.561 flat angles C4'-P-C4' energy: -31.351 flat angles P-C4'-P energy: -12.956 tors. eta vs tors. theta energy: 3.595 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 295 Temperature: 0.900000 Total energy: -675.794088 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -675.794088 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -675.794088 (E_RNA) where: Base-Base interactions energy: -454.730 where: short stacking energy: -201.251 Base-Backbone interact. energy: -0.317 local terms energy: -220.747510 where: bonds (distance) C4'-P energy: -35.183 bonds (distance) P-C4' energy: -45.279 flat angles C4'-P-C4' energy: -41.087 flat angles P-C4'-P energy: -33.125 tors. eta vs tors. theta energy: -66.072 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: 295 Temperature: 0.950000 Total energy: -685.467258 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -685.467258 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -685.467258 (E_RNA) where: Base-Base interactions energy: -474.413 where: short stacking energy: -195.164 Base-Backbone interact. energy: -0.738 local terms energy: -210.316079 where: bonds (distance) C4'-P energy: -39.802 bonds (distance) P-C4' energy: -39.904 flat angles C4'-P-C4' energy: -43.962 flat angles P-C4'-P energy: -27.240 tors. eta vs tors. theta energy: -59.408 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: 4 ===================================== Write number: 295 Temperature: 1.000000 Total energy: -644.030043 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -644.030043 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -644.030043 (E_RNA) where: Base-Base interactions energy: -449.670 where: short stacking energy: -187.798 Base-Backbone interact. energy: -0.281 local terms energy: -194.079140 where: bonds (distance) C4'-P energy: -32.681 bonds (distance) P-C4' energy: -33.233 flat angles C4'-P-C4' energy: -44.855 flat angles P-C4'-P energy: -24.477 tors. eta vs tors. theta energy: -58.832 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: 8 ===================================== Write number: 295 Temperature: 1.050000 Total energy: -590.136739 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.136739 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.136739 (E_RNA) where: Base-Base interactions energy: -397.767 where: short stacking energy: -168.398 Base-Backbone interact. energy: -0.756 local terms energy: -191.612854 where: bonds (distance) C4'-P energy: -36.655 bonds (distance) P-C4' energy: -44.936 flat angles C4'-P-C4' energy: -45.288 flat angles P-C4'-P energy: -24.372 tors. eta vs tors. theta energy: -40.361 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 295 Temperature: 1.100000 Total energy: -637.279224 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -637.279224 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -637.279224 (E_RNA) where: Base-Base interactions energy: -440.356 where: short stacking energy: -178.689 Base-Backbone interact. energy: -0.423 local terms energy: -196.500327 where: bonds (distance) C4'-P energy: -40.819 bonds (distance) P-C4' energy: -36.224 flat angles C4'-P-C4' energy: -43.659 flat angles P-C4'-P energy: -27.691 tors. eta vs tors. theta energy: -48.107 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 295 Temperature: 1.150000 Total energy: -507.533019 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -507.533019 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.533019 (E_RNA) where: Base-Base interactions energy: -353.279 where: short stacking energy: -142.915 Base-Backbone interact. energy: -1.262 local terms energy: -152.992173 where: bonds (distance) C4'-P energy: -37.368 bonds (distance) P-C4' energy: -30.273 flat angles C4'-P-C4' energy: -39.699 flat angles P-C4'-P energy: -22.916 tors. eta vs tors. theta energy: -22.736 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: 5 ===================================== Write number: 295 Temperature: 1.200000 Total energy: -449.582565 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -449.582565 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -449.582565 (E_RNA) where: Base-Base interactions energy: -281.662 where: short stacking energy: -129.509 Base-Backbone interact. energy: 0.026 local terms energy: -167.946428 where: bonds (distance) C4'-P energy: -37.007 bonds (distance) P-C4' energy: -36.983 flat angles C4'-P-C4' energy: -33.699 flat angles P-C4'-P energy: -26.365 tors. eta vs tors. theta energy: -33.892 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 295 Temperature: 1.250000 Total energy: -409.345396 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -409.345396 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -409.345396 (E_RNA) where: Base-Base interactions energy: -255.302 where: short stacking energy: -122.042 Base-Backbone interact. energy: 0.979 local terms energy: -155.022457 where: bonds (distance) C4'-P energy: -34.510 bonds (distance) P-C4' energy: -30.628 flat angles C4'-P-C4' energy: -36.714 flat angles P-C4'-P energy: -24.332 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: 9, replica: 6 ===================================== Write number: 295 Temperature: 1.300000 Total energy: -342.286320 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -342.286320 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -342.286320 (E_RNA) where: Base-Base interactions energy: -212.052 where: short stacking energy: -105.562 Base-Backbone interact. energy: 1.246 local terms energy: -131.480303 where: bonds (distance) C4'-P energy: -37.594 bonds (distance) P-C4' energy: -28.705 flat angles C4'-P-C4' energy: -28.207 flat angles P-C4'-P energy: -23.229 tors. eta vs tors. theta energy: -13.745 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 295 Temperature: 1.350000 Total energy: -266.596277 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -266.596277 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -266.596277 (E_RNA) where: Base-Base interactions energy: -130.248 where: short stacking energy: -57.290 Base-Backbone interact. energy: -0.790 local terms energy: -135.558907 where: bonds (distance) C4'-P energy: -35.685 bonds (distance) P-C4' energy: -41.626 flat angles C4'-P-C4' energy: -30.773 flat angles P-C4'-P energy: -22.735 tors. eta vs tors. theta energy: -4.741 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 296 Temperature: 0.900000 Total energy: -671.791343 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -671.791343 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -671.791343 (E_RNA) where: Base-Base interactions energy: -451.781 where: short stacking energy: -214.810 Base-Backbone interact. energy: -0.022 local terms energy: -219.987772 where: bonds (distance) C4'-P energy: -44.733 bonds (distance) P-C4' energy: -36.644 flat angles C4'-P-C4' energy: -44.347 flat angles P-C4'-P energy: -25.582 tors. eta vs tors. theta energy: -68.682 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 296 Temperature: 0.950000 Total energy: -681.891527 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -681.891527 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -681.891527 (E_RNA) where: Base-Base interactions energy: -473.865 where: short stacking energy: -199.734 Base-Backbone interact. energy: -0.427 local terms energy: -207.599912 where: bonds (distance) C4'-P energy: -35.913 bonds (distance) P-C4' energy: -39.366 flat angles C4'-P-C4' energy: -42.257 flat angles P-C4'-P energy: -37.650 tors. eta vs tors. theta energy: -52.414 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 296 Temperature: 1.000000 Total energy: -658.691363 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -658.691363 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -658.691363 (E_RNA) where: Base-Base interactions energy: -452.927 where: short stacking energy: -180.410 Base-Backbone interact. energy: -0.890 local terms energy: -204.874814 where: bonds (distance) C4'-P energy: -37.769 bonds (distance) P-C4' energy: -39.541 flat angles C4'-P-C4' energy: -46.671 flat angles P-C4'-P energy: -27.072 tors. eta vs tors. theta energy: -53.821 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 296 Temperature: 1.050000 Total energy: -592.791775 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.791775 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.791775 (E_RNA) where: Base-Base interactions energy: -409.733 where: short stacking energy: -169.909 Base-Backbone interact. energy: -0.033 local terms energy: -183.025903 where: bonds (distance) C4'-P energy: -34.919 bonds (distance) P-C4' energy: -35.249 flat angles C4'-P-C4' energy: -33.799 flat angles P-C4'-P energy: -25.607 tors. eta vs tors. theta energy: -53.452 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 296 Temperature: 1.100000 Total energy: -602.934947 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.934947 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.934947 (E_RNA) where: Base-Base interactions energy: -416.625 where: short stacking energy: -176.096 Base-Backbone interact. energy: -0.273 local terms energy: -186.037155 where: bonds (distance) C4'-P energy: -35.106 bonds (distance) P-C4' energy: -30.980 flat angles C4'-P-C4' energy: -42.019 flat angles P-C4'-P energy: -23.764 tors. eta vs tors. theta energy: -54.168 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: 6, replica: 1 ===================================== Write number: 296 Temperature: 1.150000 Total energy: -516.762995 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.762995 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.762995 (E_RNA) where: Base-Base interactions energy: -348.472 where: short stacking energy: -155.042 Base-Backbone interact. energy: -0.369 local terms energy: -167.922103 where: bonds (distance) C4'-P energy: -34.613 bonds (distance) P-C4' energy: -41.354 flat angles C4'-P-C4' energy: -37.192 flat angles P-C4'-P energy: -22.239 tors. eta vs tors. theta energy: -32.523 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 296 Temperature: 1.200000 Total energy: -414.750170 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -414.750170 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -414.750170 (E_RNA) where: Base-Base interactions energy: -262.022 where: short stacking energy: -119.715 Base-Backbone interact. energy: -0.777 local terms energy: -151.950917 where: bonds (distance) C4'-P energy: -32.646 bonds (distance) P-C4' energy: -33.756 flat angles C4'-P-C4' energy: -38.953 flat angles P-C4'-P energy: -20.087 tors. eta vs tors. theta energy: -26.509 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: 9 ===================================== Write number: 296 Temperature: 1.250000 Total energy: -379.021584 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -379.021584 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -379.021584 (E_RNA) where: Base-Base interactions energy: -228.965 where: short stacking energy: -113.149 Base-Backbone interact. energy: -1.386 local terms energy: -148.671033 where: bonds (distance) C4'-P energy: -29.169 bonds (distance) P-C4' energy: -33.059 flat angles C4'-P-C4' energy: -32.664 flat angles P-C4'-P energy: -20.444 tors. eta vs tors. theta energy: -33.336 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: 9, replica: 10 ===================================== Write number: 296 Temperature: 1.300000 Total energy: -305.067517 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -305.067517 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -305.067517 (E_RNA) where: Base-Base interactions energy: -163.302 where: short stacking energy: -88.705 Base-Backbone interact. energy: -1.186 local terms energy: -140.579488 where: bonds (distance) C4'-P energy: -31.663 bonds (distance) P-C4' energy: -37.387 flat angles C4'-P-C4' energy: -39.415 flat angles P-C4'-P energy: -20.224 tors. eta vs tors. theta energy: -11.890 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 296 Temperature: 1.350000 Total energy: -282.231848 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -282.231848 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -282.231848 (E_RNA) where: Base-Base interactions energy: -163.588 where: short stacking energy: -91.744 Base-Backbone interact. energy: -0.848 local terms energy: -117.795327 where: bonds (distance) C4'-P energy: -28.711 bonds (distance) P-C4' energy: -40.333 flat angles C4'-P-C4' energy: -30.662 flat angles P-C4'-P energy: -15.609 tors. eta vs tors. theta energy: -2.481 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: 1, replica: 2 ===================================== Write number: 297 Temperature: 0.900000 Total energy: -672.485060 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -672.485060 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -672.485060 (E_RNA) where: Base-Base interactions energy: -462.549 where: short stacking energy: -214.789 Base-Backbone interact. energy: -0.237 local terms energy: -209.698781 where: bonds (distance) C4'-P energy: -33.653 bonds (distance) P-C4' energy: -38.010 flat angles C4'-P-C4' energy: -40.644 flat angles P-C4'-P energy: -31.430 tors. eta vs tors. theta energy: -65.961 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 297 Temperature: 0.950000 Total energy: -688.490180 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -688.490180 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -688.490180 (E_RNA) where: Base-Base interactions energy: -463.855 where: short stacking energy: -195.360 Base-Backbone interact. energy: -2.468 local terms energy: -222.167407 where: bonds (distance) C4'-P energy: -38.047 bonds (distance) P-C4' energy: -42.159 flat angles C4'-P-C4' energy: -45.351 flat angles P-C4'-P energy: -32.697 tors. eta vs tors. theta energy: -63.914 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: 4 ===================================== Write number: 297 Temperature: 1.000000 Total energy: -670.901378 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -670.901378 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -670.901378 (E_RNA) where: Base-Base interactions energy: -455.544 where: short stacking energy: -192.011 Base-Backbone interact. energy: 0.091 local terms energy: -215.447950 where: bonds (distance) C4'-P energy: -39.226 bonds (distance) P-C4' energy: -43.675 flat angles C4'-P-C4' energy: -44.347 flat angles P-C4'-P energy: -30.118 tors. eta vs tors. theta energy: -58.082 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: 4, replica: 7 ===================================== Write number: 297 Temperature: 1.050000 Total energy: -617.498845 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -617.498845 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -617.498845 (E_RNA) where: Base-Base interactions energy: -418.380 where: short stacking energy: -185.365 Base-Backbone interact. energy: -0.102 local terms energy: -199.016824 where: bonds (distance) C4'-P energy: -43.918 bonds (distance) P-C4' energy: -37.233 flat angles C4'-P-C4' energy: -37.524 flat angles P-C4'-P energy: -26.965 tors. eta vs tors. theta energy: -53.377 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 297 Temperature: 1.100000 Total energy: -593.518347 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.518347 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.518347 (E_RNA) where: Base-Base interactions energy: -403.501 where: short stacking energy: -161.947 Base-Backbone interact. energy: 1.515 local terms energy: -191.531593 where: bonds (distance) C4'-P energy: -37.892 bonds (distance) P-C4' energy: -41.627 flat angles C4'-P-C4' energy: -40.287 flat angles P-C4'-P energy: -23.399 tors. eta vs tors. theta energy: -48.327 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 297 Temperature: 1.150000 Total energy: -536.346947 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.346947 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.346947 (E_RNA) where: Base-Base interactions energy: -362.768 where: short stacking energy: -162.834 Base-Backbone interact. energy: -0.954 local terms energy: -172.625692 where: bonds (distance) C4'-P energy: -35.673 bonds (distance) P-C4' energy: -35.877 flat angles C4'-P-C4' energy: -42.412 flat angles P-C4'-P energy: -20.714 tors. eta vs tors. theta energy: -37.949 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: 5 ===================================== Write number: 297 Temperature: 1.200000 Total energy: -492.346771 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -492.346771 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -492.346771 (E_RNA) where: Base-Base interactions energy: -327.346 where: short stacking energy: -149.599 Base-Backbone interact. energy: -0.929 local terms energy: -164.071218 where: bonds (distance) C4'-P energy: -28.470 bonds (distance) P-C4' energy: -38.564 flat angles C4'-P-C4' energy: -28.926 flat angles P-C4'-P energy: -26.610 tors. eta vs tors. theta energy: -41.501 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 297 Temperature: 1.250000 Total energy: -342.165392 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -342.165392 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -342.165392 (E_RNA) where: Base-Base interactions energy: -196.801 where: short stacking energy: -86.588 Base-Backbone interact. energy: -0.459 local terms energy: -144.905540 where: bonds (distance) C4'-P energy: -34.021 bonds (distance) P-C4' energy: -38.852 flat angles C4'-P-C4' energy: -34.565 flat angles P-C4'-P energy: -24.343 tors. eta vs tors. theta energy: -13.124 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 297 Temperature: 1.300000 Total energy: -304.720265 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -304.720265 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -304.720265 (E_RNA) where: Base-Base interactions energy: -171.410 where: short stacking energy: -93.159 Base-Backbone interact. energy: -0.484 local terms energy: -132.826412 where: bonds (distance) C4'-P energy: -35.319 bonds (distance) P-C4' energy: -32.266 flat angles C4'-P-C4' energy: -26.497 flat angles P-C4'-P energy: -26.369 tors. eta vs tors. theta energy: -12.375 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: 6 ===================================== Write number: 297 Temperature: 1.350000 Total energy: -285.129341 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -285.129341 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -285.129341 (E_RNA) where: Base-Base interactions energy: -163.037 where: short stacking energy: -85.039 Base-Backbone interact. energy: -0.438 local terms energy: -121.654342 where: bonds (distance) C4'-P energy: -20.741 bonds (distance) P-C4' energy: -35.523 flat angles C4'-P-C4' energy: -36.877 flat angles P-C4'-P energy: -15.316 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: 1, replica: 2 ===================================== Write number: 298 Temperature: 0.900000 Total energy: -689.214054 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -689.214054 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -689.214054 (E_RNA) where: Base-Base interactions energy: -454.058 where: short stacking energy: -200.581 Base-Backbone interact. energy: 1.484 local terms energy: -236.640025 where: bonds (distance) C4'-P energy: -40.567 bonds (distance) P-C4' energy: -41.326 flat angles C4'-P-C4' energy: -47.118 flat angles P-C4'-P energy: -39.172 tors. eta vs tors. theta energy: -68.457 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 298 Temperature: 0.950000 Total energy: -679.009027 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -679.009027 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -679.009027 (E_RNA) where: Base-Base interactions energy: -475.623 where: short stacking energy: -181.137 Base-Backbone interact. energy: -0.821 local terms energy: -202.564424 where: bonds (distance) C4'-P energy: -36.506 bonds (distance) P-C4' energy: -35.342 flat angles C4'-P-C4' energy: -46.549 flat angles P-C4'-P energy: -34.192 tors. eta vs tors. theta energy: -49.976 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 298 Temperature: 1.000000 Total energy: -667.418883 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -667.418883 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -667.418883 (E_RNA) where: Base-Base interactions energy: -457.543 where: short stacking energy: -188.424 Base-Backbone interact. energy: -0.672 local terms energy: -209.203448 where: bonds (distance) C4'-P energy: -46.816 bonds (distance) P-C4' energy: -39.740 flat angles C4'-P-C4' energy: -45.815 flat angles P-C4'-P energy: -23.365 tors. eta vs tors. theta energy: -53.468 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 298 Temperature: 1.050000 Total energy: -636.052374 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -636.052374 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -636.052374 (E_RNA) where: Base-Base interactions energy: -429.096 where: short stacking energy: -184.297 Base-Backbone interact. energy: 1.020 local terms energy: -207.976999 where: bonds (distance) C4'-P energy: -39.420 bonds (distance) P-C4' energy: -42.070 flat angles C4'-P-C4' energy: -37.947 flat angles P-C4'-P energy: -30.420 tors. eta vs tors. theta energy: -58.120 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: 8 ===================================== Write number: 298 Temperature: 1.100000 Total energy: -589.398918 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.398918 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.398918 (E_RNA) where: Base-Base interactions energy: -389.984 where: short stacking energy: -173.441 Base-Backbone interact. energy: -0.734 local terms energy: -198.680524 where: bonds (distance) C4'-P energy: -37.639 bonds (distance) P-C4' energy: -41.990 flat angles C4'-P-C4' energy: -41.580 flat angles P-C4'-P energy: -29.326 tors. eta vs tors. theta energy: -48.146 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: 1 ===================================== Write number: 298 Temperature: 1.150000 Total energy: -546.571582 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.571582 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.571582 (E_RNA) where: Base-Base interactions energy: -381.641 where: short stacking energy: -162.083 Base-Backbone interact. energy: -2.216 local terms energy: -162.714005 where: bonds (distance) C4'-P energy: -29.526 bonds (distance) P-C4' energy: -29.168 flat angles C4'-P-C4' energy: -38.431 flat angles P-C4'-P energy: -30.080 tors. eta vs tors. theta energy: -35.509 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: 7, replica: 5 ===================================== Write number: 298 Temperature: 1.200000 Total energy: -487.556998 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -487.556998 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -487.556998 (E_RNA) where: Base-Base interactions energy: -319.728 where: short stacking energy: -144.722 Base-Backbone interact. energy: -1.717 local terms energy: -166.111868 where: bonds (distance) C4'-P energy: -33.980 bonds (distance) P-C4' energy: -32.161 flat angles C4'-P-C4' energy: -33.537 flat angles P-C4'-P energy: -29.610 tors. eta vs tors. theta energy: -36.823 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 298 Temperature: 1.250000 Total energy: -337.818838 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -337.818838 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -337.818838 (E_RNA) where: Base-Base interactions energy: -193.360 where: short stacking energy: -99.073 Base-Backbone interact. energy: -0.140 local terms energy: -144.318810 where: bonds (distance) C4'-P energy: -33.954 bonds (distance) P-C4' energy: -27.436 flat angles C4'-P-C4' energy: -28.863 flat angles P-C4'-P energy: -29.331 tors. eta vs tors. theta energy: -24.734 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 298 Temperature: 1.300000 Total energy: -341.023744 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -341.023744 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -341.023744 (E_RNA) where: Base-Base interactions energy: -193.228 where: short stacking energy: -107.825 Base-Backbone interact. energy: -0.351 local terms energy: -147.445119 where: bonds (distance) C4'-P energy: -33.852 bonds (distance) P-C4' energy: -40.293 flat angles C4'-P-C4' energy: -32.985 flat angles P-C4'-P energy: -24.404 tors. eta vs tors. theta energy: -15.910 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 298 Temperature: 1.350000 Total energy: -291.840988 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -291.840988 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -291.840988 (E_RNA) where: Base-Base interactions energy: -171.134 where: short stacking energy: -96.752 Base-Backbone interact. energy: -0.487 local terms energy: -120.219925 where: bonds (distance) C4'-P energy: -31.338 bonds (distance) P-C4' energy: -27.989 flat angles C4'-P-C4' energy: -33.616 flat angles P-C4'-P energy: -16.282 tors. eta vs tors. theta energy: -10.995 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: 2 ===================================== Write number: 299 Temperature: 0.900000 Total energy: -694.157261 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -694.157261 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -694.157261 (E_RNA) where: Base-Base interactions energy: -462.568 where: short stacking energy: -204.909 Base-Backbone interact. energy: -0.507 local terms energy: -231.082506 where: bonds (distance) C4'-P energy: -40.607 bonds (distance) P-C4' energy: -44.717 flat angles C4'-P-C4' energy: -42.946 flat angles P-C4'-P energy: -32.837 tors. eta vs tors. theta energy: -69.976 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 299 Temperature: 0.950000 Total energy: -682.373985 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -682.373985 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -682.373985 (E_RNA) where: Base-Base interactions energy: -474.897 where: short stacking energy: -189.666 Base-Backbone interact. energy: -0.301 local terms energy: -207.175714 where: bonds (distance) C4'-P energy: -36.781 bonds (distance) P-C4' energy: -42.597 flat angles C4'-P-C4' energy: -42.209 flat angles P-C4'-P energy: -30.118 tors. eta vs tors. theta energy: -55.471 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 299 Temperature: 1.000000 Total energy: -675.310990 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -675.310990 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -675.310990 (E_RNA) where: Base-Base interactions energy: -457.422 where: short stacking energy: -184.403 Base-Backbone interact. energy: -0.015 local terms energy: -217.873705 where: bonds (distance) C4'-P energy: -42.396 bonds (distance) P-C4' energy: -44.320 flat angles C4'-P-C4' energy: -45.068 flat angles P-C4'-P energy: -25.370 tors. eta vs tors. theta energy: -60.720 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 299 Temperature: 1.050000 Total energy: -607.430846 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.430846 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.430846 (E_RNA) where: Base-Base interactions energy: -420.192 where: short stacking energy: -172.135 Base-Backbone interact. energy: -0.746 local terms energy: -186.492807 where: bonds (distance) C4'-P energy: -32.998 bonds (distance) P-C4' energy: -35.766 flat angles C4'-P-C4' energy: -41.719 flat angles P-C4'-P energy: -29.287 tors. eta vs tors. theta energy: -46.724 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 299 Temperature: 1.100000 Total energy: -612.769488 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -612.769488 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.769488 (E_RNA) where: Base-Base interactions energy: -407.690 where: short stacking energy: -186.798 Base-Backbone interact. energy: -0.265 local terms energy: -204.814455 where: bonds (distance) C4'-P energy: -32.207 bonds (distance) P-C4' energy: -37.252 flat angles C4'-P-C4' energy: -41.023 flat angles P-C4'-P energy: -34.832 tors. eta vs tors. theta energy: -59.500 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: 1 ===================================== Write number: 299 Temperature: 1.150000 Total energy: -537.752765 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.752765 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.752765 (E_RNA) where: Base-Base interactions energy: -368.538 where: short stacking energy: -148.357 Base-Backbone interact. energy: -0.574 local terms energy: -168.640575 where: bonds (distance) C4'-P energy: -34.694 bonds (distance) P-C4' energy: -34.469 flat angles C4'-P-C4' energy: -37.304 flat angles P-C4'-P energy: -29.109 tors. eta vs tors. theta energy: -33.066 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 299 Temperature: 1.200000 Total energy: -415.741474 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -415.741474 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -415.741474 (E_RNA) where: Base-Base interactions energy: -252.720 where: short stacking energy: -117.696 Base-Backbone interact. energy: -0.009 local terms energy: -163.012885 where: bonds (distance) C4'-P energy: -36.045 bonds (distance) P-C4' energy: -37.489 flat angles C4'-P-C4' energy: -36.005 flat angles P-C4'-P energy: -29.034 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: 8, replica: 6 ===================================== Write number: 299 Temperature: 1.250000 Total energy: -314.645355 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -314.645355 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -314.645355 (E_RNA) where: Base-Base interactions energy: -176.865 where: short stacking energy: -93.501 Base-Backbone interact. energy: -0.577 local terms energy: -137.203162 where: bonds (distance) C4'-P energy: -38.389 bonds (distance) P-C4' energy: -32.878 flat angles C4'-P-C4' energy: -35.253 flat angles P-C4'-P energy: -14.817 tors. eta vs tors. theta energy: -15.867 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: 9, replica: 9 ===================================== Write number: 299 Temperature: 1.300000 Total energy: -363.982252 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -363.982252 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -363.982252 (E_RNA) where: Base-Base interactions energy: -218.014 where: short stacking energy: -105.167 Base-Backbone interact. energy: -1.399 local terms energy: -144.569963 where: bonds (distance) C4'-P energy: -31.067 bonds (distance) P-C4' energy: -31.744 flat angles C4'-P-C4' energy: -37.706 flat angles P-C4'-P energy: -23.253 tors. eta vs tors. theta energy: -20.799 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: 10 ===================================== Write number: 299 Temperature: 1.350000 Total energy: -299.019917 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -299.019917 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -299.019917 (E_RNA) where: Base-Base interactions energy: -162.168 where: short stacking energy: -86.529 Base-Backbone interact. energy: -0.328 local terms energy: -136.524149 where: bonds (distance) C4'-P energy: -34.029 bonds (distance) P-C4' energy: -30.650 flat angles C4'-P-C4' energy: -40.736 flat angles P-C4'-P energy: -22.466 tors. eta vs tors. theta energy: -8.643 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: 1, replica: 2 ===================================== Write number: 300 Temperature: 0.900000 Total energy: -680.912936 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -680.912936 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -680.912936 (E_RNA) where: Base-Base interactions energy: -455.985 where: short stacking energy: -208.841 Base-Backbone interact. energy: -0.676 local terms energy: -224.252005 where: bonds (distance) C4'-P energy: -42.930 bonds (distance) P-C4' energy: -40.215 flat angles C4'-P-C4' energy: -42.781 flat angles P-C4'-P energy: -31.077 tors. eta vs tors. theta energy: -67.249 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 300 Temperature: 0.950000 Total energy: -679.708266 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -679.708266 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -679.708266 (E_RNA) where: Base-Base interactions energy: -468.680 where: short stacking energy: -182.778 Base-Backbone interact. energy: -0.527 local terms energy: -210.501203 where: bonds (distance) C4'-P energy: -42.949 bonds (distance) P-C4' energy: -36.307 flat angles C4'-P-C4' energy: -44.938 flat angles P-C4'-P energy: -33.895 tors. eta vs tors. theta energy: -52.411 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: 4 ===================================== Write number: 300 Temperature: 1.000000 Total energy: -679.642694 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -679.642694 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -679.642694 (E_RNA) where: Base-Base interactions energy: -458.003 where: short stacking energy: -190.090 Base-Backbone interact. energy: -1.853 local terms energy: -219.787266 where: bonds (distance) C4'-P energy: -39.561 bonds (distance) P-C4' energy: -36.590 flat angles C4'-P-C4' energy: -45.935 flat angles P-C4'-P energy: -34.317 tors. eta vs tors. theta energy: -63.384 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 300 Temperature: 1.050000 Total energy: -615.891377 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -615.891377 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -615.891377 (E_RNA) where: Base-Base interactions energy: -416.723 where: short stacking energy: -177.064 Base-Backbone interact. energy: 1.761 local terms energy: -200.929296 where: bonds (distance) C4'-P energy: -42.258 bonds (distance) P-C4' energy: -36.004 flat angles C4'-P-C4' energy: -44.996 flat angles P-C4'-P energy: -30.835 tors. eta vs tors. theta energy: -46.836 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: 7 ===================================== Write number: 300 Temperature: 1.100000 Total energy: -580.813825 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.813825 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.813825 (E_RNA) where: Base-Base interactions energy: -387.619 where: short stacking energy: -169.064 Base-Backbone interact. energy: -0.314 local terms energy: -192.881067 where: bonds (distance) C4'-P energy: -35.216 bonds (distance) P-C4' energy: -37.224 flat angles C4'-P-C4' energy: -39.586 flat angles P-C4'-P energy: -29.357 tors. eta vs tors. theta energy: -51.498 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: 1 ===================================== Write number: 300 Temperature: 1.150000 Total energy: -541.805452 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.805452 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.805452 (E_RNA) where: Base-Base interactions energy: -368.566 where: short stacking energy: -158.871 Base-Backbone interact. energy: -0.615 local terms energy: -172.623942 where: bonds (distance) C4'-P energy: -31.404 bonds (distance) P-C4' energy: -35.495 flat angles C4'-P-C4' energy: -35.618 flat angles P-C4'-P energy: -30.629 tors. eta vs tors. theta energy: -39.478 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 300 Temperature: 1.200000 Total energy: -434.834031 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -434.834031 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -434.834031 (E_RNA) where: Base-Base interactions energy: -259.956 where: short stacking energy: -136.997 Base-Backbone interact. energy: -0.403 local terms energy: -174.474348 where: bonds (distance) C4'-P energy: -38.491 bonds (distance) P-C4' energy: -38.954 flat angles C4'-P-C4' energy: -42.439 flat angles P-C4'-P energy: -27.607 tors. eta vs tors. theta energy: -26.984 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 300 Temperature: 1.250000 Total energy: -329.273071 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -329.273071 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -329.273071 (E_RNA) where: Base-Base interactions energy: -182.207 where: short stacking energy: -91.030 Base-Backbone interact. energy: 0.612 local terms energy: -147.678255 where: bonds (distance) C4'-P energy: -31.391 bonds (distance) P-C4' energy: -39.684 flat angles C4'-P-C4' energy: -33.608 flat angles P-C4'-P energy: -24.070 tors. eta vs tors. theta energy: -18.925 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 300 Temperature: 1.300000 Total energy: -335.491547 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -335.491547 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -335.491547 (E_RNA) where: Base-Base interactions energy: -195.287 where: short stacking energy: -111.300 Base-Backbone interact. energy: 2.726 local terms energy: -142.930185 where: bonds (distance) C4'-P energy: -33.546 bonds (distance) P-C4' energy: -40.172 flat angles C4'-P-C4' energy: -38.354 flat angles P-C4'-P energy: -15.945 tors. eta vs tors. theta energy: -14.915 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: 9 ===================================== Write number: 300 Temperature: 1.350000 Total energy: -296.847036 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -296.847036 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -296.847036 (E_RNA) where: Base-Base interactions energy: -189.988 where: short stacking energy: -83.032 Base-Backbone interact. energy: -0.572 local terms energy: -106.287044 where: bonds (distance) C4'-P energy: -26.865 bonds (distance) P-C4' energy: -34.951 flat angles C4'-P-C4' energy: -26.208 flat angles P-C4'-P energy: -12.316 tors. eta vs tors. theta energy: -5.947 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 301 Temperature: 0.900000 Total energy: -672.159306 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -672.159306 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -672.159306 (E_RNA) where: Base-Base interactions energy: -449.709 where: short stacking energy: -205.289 Base-Backbone interact. energy: -0.261 local terms energy: -222.188750 where: bonds (distance) C4'-P energy: -39.494 bonds (distance) P-C4' energy: -39.768 flat angles C4'-P-C4' energy: -45.270 flat angles P-C4'-P energy: -31.513 tors. eta vs tors. theta energy: -66.145 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 301 Temperature: 0.950000 Total energy: -677.449315 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -677.449315 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -677.449315 (E_RNA) where: Base-Base interactions energy: -461.609 where: short stacking energy: -185.099 Base-Backbone interact. energy: -1.871 local terms energy: -213.969235 where: bonds (distance) C4'-P energy: -39.505 bonds (distance) P-C4' energy: -34.025 flat angles C4'-P-C4' energy: -50.054 flat angles P-C4'-P energy: -35.356 tors. eta vs tors. theta energy: -55.030 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 301 Temperature: 1.000000 Total energy: -670.346462 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -670.346462 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -670.346462 (E_RNA) where: Base-Base interactions energy: -472.857 where: short stacking energy: -195.716 Base-Backbone interact. energy: -1.913 local terms energy: -195.576506 where: bonds (distance) C4'-P energy: -37.346 bonds (distance) P-C4' energy: -37.846 flat angles C4'-P-C4' energy: -38.901 flat angles P-C4'-P energy: -23.440 tors. eta vs tors. theta energy: -58.044 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: 8 ===================================== Write number: 301 Temperature: 1.050000 Total energy: -617.582970 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -617.582970 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -617.582970 (E_RNA) where: Base-Base interactions energy: -428.046 where: short stacking energy: -178.952 Base-Backbone interact. energy: -1.213 local terms energy: -188.324208 where: bonds (distance) C4'-P energy: -41.077 bonds (distance) P-C4' energy: -32.402 flat angles C4'-P-C4' energy: -38.150 flat angles P-C4'-P energy: -24.543 tors. eta vs tors. theta energy: -52.152 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: 7 ===================================== Write number: 301 Temperature: 1.100000 Total energy: -582.298611 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.298611 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.298611 (E_RNA) where: Base-Base interactions energy: -393.814 where: short stacking energy: -168.233 Base-Backbone interact. energy: -0.505 local terms energy: -187.979578 where: bonds (distance) C4'-P energy: -30.055 bonds (distance) P-C4' energy: -34.448 flat angles C4'-P-C4' energy: -44.473 flat angles P-C4'-P energy: -29.048 tors. eta vs tors. theta energy: -49.955 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 301 Temperature: 1.150000 Total energy: -523.789353 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.789353 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.789353 (E_RNA) where: Base-Base interactions energy: -355.995 where: short stacking energy: -144.436 Base-Backbone interact. energy: 0.727 local terms energy: -168.521290 where: bonds (distance) C4'-P energy: -35.826 bonds (distance) P-C4' energy: -31.257 flat angles C4'-P-C4' energy: -37.679 flat angles P-C4'-P energy: -29.120 tors. eta vs tors. theta energy: -34.639 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: 5 ===================================== Write number: 301 Temperature: 1.200000 Total energy: -397.229168 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -397.229168 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -397.229168 (E_RNA) where: Base-Base interactions energy: -236.057 where: short stacking energy: -130.653 Base-Backbone interact. energy: -0.243 local terms energy: -160.929245 where: bonds (distance) C4'-P energy: -36.194 bonds (distance) P-C4' energy: -39.838 flat angles C4'-P-C4' energy: -30.028 flat angles P-C4'-P energy: -22.556 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: 8, replica: 10 ===================================== Write number: 301 Temperature: 1.250000 Total energy: -371.501176 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -371.501176 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -371.501176 (E_RNA) where: Base-Base interactions energy: -216.455 where: short stacking energy: -111.283 Base-Backbone interact. energy: -0.314 local terms energy: -154.732753 where: bonds (distance) C4'-P energy: -34.091 bonds (distance) P-C4' energy: -35.681 flat angles C4'-P-C4' energy: -41.038 flat angles P-C4'-P energy: -17.157 tors. eta vs tors. theta energy: -26.766 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 301 Temperature: 1.300000 Total energy: -311.496156 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -311.496156 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -311.496156 (E_RNA) where: Base-Base interactions energy: -171.474 where: short stacking energy: -90.053 Base-Backbone interact. energy: -1.550 local terms energy: -138.471204 where: bonds (distance) C4'-P energy: -35.157 bonds (distance) P-C4' energy: -38.815 flat angles C4'-P-C4' energy: -29.903 flat angles P-C4'-P energy: -17.579 tors. eta vs tors. theta energy: -17.017 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 301 Temperature: 1.350000 Total energy: -300.332195 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -300.332195 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -300.332195 (E_RNA) where: Base-Base interactions energy: -167.454 where: short stacking energy: -87.374 Base-Backbone interact. energy: -0.764 local terms energy: -132.114185 where: bonds (distance) C4'-P energy: -25.083 bonds (distance) P-C4' energy: -36.494 flat angles C4'-P-C4' energy: -30.647 flat angles P-C4'-P energy: -22.953 tors. eta vs tors. theta energy: -16.937 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: 2 ===================================== Write number: 302 Temperature: 0.900000 Total energy: -669.182127 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -669.182127 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -669.182127 (E_RNA) where: Base-Base interactions energy: -446.078 where: short stacking energy: -186.473 Base-Backbone interact. energy: -0.452 local terms energy: -222.652218 where: bonds (distance) C4'-P energy: -45.975 bonds (distance) P-C4' energy: -38.869 flat angles C4'-P-C4' energy: -45.218 flat angles P-C4'-P energy: -28.751 tors. eta vs tors. theta energy: -63.840 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 302 Temperature: 0.950000 Total energy: -680.977021 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -680.977021 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -680.977021 (E_RNA) where: Base-Base interactions energy: -478.120 where: short stacking energy: -195.049 Base-Backbone interact. energy: -2.014 local terms energy: -200.842430 where: bonds (distance) C4'-P energy: -37.455 bonds (distance) P-C4' energy: -38.489 flat angles C4'-P-C4' energy: -40.796 flat angles P-C4'-P energy: -29.046 tors. eta vs tors. theta energy: -55.057 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 302 Temperature: 1.000000 Total energy: -631.689519 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -631.689519 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -631.689519 (E_RNA) where: Base-Base interactions energy: -430.499 where: short stacking energy: -183.068 Base-Backbone interact. energy: 0.060 local terms energy: -201.251299 where: bonds (distance) C4'-P energy: -36.636 bonds (distance) P-C4' energy: -39.944 flat angles C4'-P-C4' energy: -46.402 flat angles P-C4'-P energy: -25.378 tors. eta vs tors. theta energy: -52.891 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: 302 Temperature: 1.050000 Total energy: -652.689217 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -652.689217 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -652.689217 (E_RNA) where: Base-Base interactions energy: -450.445 where: short stacking energy: -192.794 Base-Backbone interact. energy: -2.186 local terms energy: -200.058384 where: bonds (distance) C4'-P energy: -29.287 bonds (distance) P-C4' energy: -38.784 flat angles C4'-P-C4' energy: -39.950 flat angles P-C4'-P energy: -28.354 tors. eta vs tors. theta energy: -63.684 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: 1 ===================================== Write number: 302 Temperature: 1.100000 Total energy: -549.157596 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.157596 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.157596 (E_RNA) where: Base-Base interactions energy: -369.149 where: short stacking energy: -151.722 Base-Backbone interact. energy: 2.960 local terms energy: -182.968507 where: bonds (distance) C4'-P energy: -39.412 bonds (distance) P-C4' energy: -41.805 flat angles C4'-P-C4' energy: -42.172 flat angles P-C4'-P energy: -27.718 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: 6, replica: 7 ===================================== Write number: 302 Temperature: 1.150000 Total energy: -546.874259 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.874259 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.874259 (E_RNA) where: Base-Base interactions energy: -368.998 where: short stacking energy: -162.624 Base-Backbone interact. energy: -0.073 local terms energy: -177.803802 where: bonds (distance) C4'-P energy: -35.029 bonds (distance) P-C4' energy: -29.235 flat angles C4'-P-C4' energy: -38.562 flat angles P-C4'-P energy: -30.000 tors. eta vs tors. theta energy: -44.977 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 302 Temperature: 1.200000 Total energy: -414.265855 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -414.265855 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -414.265855 (E_RNA) where: Base-Base interactions energy: -249.514 where: short stacking energy: -138.007 Base-Backbone interact. energy: -0.564 local terms energy: -164.188158 where: bonds (distance) C4'-P energy: -27.305 bonds (distance) P-C4' energy: -36.722 flat angles C4'-P-C4' energy: -37.854 flat angles P-C4'-P energy: -25.560 tors. eta vs tors. theta energy: -36.747 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: 10 ===================================== Write number: 302 Temperature: 1.250000 Total energy: -329.302041 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -329.302041 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -329.302041 (E_RNA) where: Base-Base interactions energy: -194.615 where: short stacking energy: -99.862 Base-Backbone interact. energy: -0.165 local terms energy: -134.521367 where: bonds (distance) C4'-P energy: -37.872 bonds (distance) P-C4' energy: -36.875 flat angles C4'-P-C4' energy: -29.422 flat angles P-C4'-P energy: -16.222 tors. eta vs tors. theta energy: -14.130 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 302 Temperature: 1.300000 Total energy: -361.622760 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -361.622760 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -361.622760 (E_RNA) where: Base-Base interactions energy: -207.416 where: short stacking energy: -90.804 Base-Backbone interact. energy: -1.159 local terms energy: -153.048023 where: bonds (distance) C4'-P energy: -33.287 bonds (distance) P-C4' energy: -45.478 flat angles C4'-P-C4' energy: -41.684 flat angles P-C4'-P energy: -24.384 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: 10, replica: 6 ===================================== Write number: 302 Temperature: 1.350000 Total energy: -321.415666 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -321.415666 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -321.415666 (E_RNA) where: Base-Base interactions energy: -196.558 where: short stacking energy: -97.097 Base-Backbone interact. energy: -0.424 local terms energy: -124.433676 where: bonds (distance) C4'-P energy: -34.726 bonds (distance) P-C4' energy: -35.476 flat angles C4'-P-C4' energy: -27.386 flat angles P-C4'-P energy: -14.711 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: 1, replica: 2 ===================================== Write number: 303 Temperature: 0.900000 Total energy: -657.666245 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -657.666245 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -657.666245 (E_RNA) where: Base-Base interactions energy: -435.148 where: short stacking energy: -202.860 Base-Backbone interact. energy: -0.470 local terms energy: -222.047452 where: bonds (distance) C4'-P energy: -41.019 bonds (distance) P-C4' energy: -41.883 flat angles C4'-P-C4' energy: -43.992 flat angles P-C4'-P energy: -33.357 tors. eta vs tors. theta energy: -61.797 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 303 Temperature: 0.950000 Total energy: -694.558175 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -694.558175 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -694.558175 (E_RNA) where: Base-Base interactions energy: -495.514 where: short stacking energy: -186.764 Base-Backbone interact. energy: -0.853 local terms energy: -198.191434 where: bonds (distance) C4'-P energy: -32.341 bonds (distance) P-C4' energy: -35.050 flat angles C4'-P-C4' energy: -44.037 flat angles P-C4'-P energy: -31.423 tors. eta vs tors. theta energy: -55.340 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 303 Temperature: 1.000000 Total energy: -629.694056 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -629.694056 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -629.694056 (E_RNA) where: Base-Base interactions energy: -431.067 where: short stacking energy: -190.316 Base-Backbone interact. energy: -0.133 local terms energy: -198.493782 where: bonds (distance) C4'-P energy: -35.806 bonds (distance) P-C4' energy: -39.072 flat angles C4'-P-C4' energy: -42.498 flat angles P-C4'-P energy: -31.518 tors. eta vs tors. theta energy: -49.599 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: 4 ===================================== Write number: 303 Temperature: 1.050000 Total energy: -651.402610 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -651.402610 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -651.402610 (E_RNA) where: Base-Base interactions energy: -438.681 where: short stacking energy: -185.579 Base-Backbone interact. energy: -0.201 local terms energy: -212.520878 where: bonds (distance) C4'-P energy: -37.732 bonds (distance) P-C4' energy: -42.989 flat angles C4'-P-C4' energy: -47.136 flat angles P-C4'-P energy: -29.761 tors. eta vs tors. theta energy: -54.904 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 303 Temperature: 1.100000 Total energy: -547.672793 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.672793 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.672793 (E_RNA) where: Base-Base interactions energy: -364.110 where: short stacking energy: -140.247 Base-Backbone interact. energy: -1.642 local terms energy: -181.920287 where: bonds (distance) C4'-P energy: -39.843 bonds (distance) P-C4' energy: -35.766 flat angles C4'-P-C4' energy: -37.657 flat angles P-C4'-P energy: -27.581 tors. eta vs tors. theta energy: -41.074 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: 6, replica: 7 ===================================== Write number: 303 Temperature: 1.150000 Total energy: -558.291750 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.291750 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.291750 (E_RNA) where: Base-Base interactions energy: -377.293 where: short stacking energy: -168.304 Base-Backbone interact. energy: 0.454 local terms energy: -181.452197 where: bonds (distance) C4'-P energy: -32.292 bonds (distance) P-C4' energy: -37.856 flat angles C4'-P-C4' energy: -39.978 flat angles P-C4'-P energy: -25.259 tors. eta vs tors. theta energy: -46.067 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 303 Temperature: 1.200000 Total energy: -438.571509 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -438.571509 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -438.571509 (E_RNA) where: Base-Base interactions energy: -285.174 where: short stacking energy: -144.497 Base-Backbone interact. energy: -2.022 local terms energy: -151.375673 where: bonds (distance) C4'-P energy: -33.677 bonds (distance) P-C4' energy: -28.843 flat angles C4'-P-C4' energy: -30.190 flat angles P-C4'-P energy: -24.287 tors. eta vs tors. theta energy: -34.379 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 303 Temperature: 1.250000 Total energy: -367.905560 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -367.905560 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -367.905560 (E_RNA) where: Base-Base interactions energy: -219.378 where: short stacking energy: -96.886 Base-Backbone interact. energy: -1.236 local terms energy: -147.291684 where: bonds (distance) C4'-P energy: -38.699 bonds (distance) P-C4' energy: -34.699 flat angles C4'-P-C4' energy: -36.081 flat angles P-C4'-P energy: -21.098 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: 9, replica: 10 ===================================== Write number: 303 Temperature: 1.300000 Total energy: -322.604572 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -322.604572 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -322.604572 (E_RNA) where: Base-Base interactions energy: -200.534 where: short stacking energy: -108.841 Base-Backbone interact. energy: -0.045 local terms energy: -122.025626 where: bonds (distance) C4'-P energy: -28.263 bonds (distance) P-C4' energy: -34.505 flat angles C4'-P-C4' energy: -24.658 flat angles P-C4'-P energy: -19.238 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: 10, replica: 6 ===================================== Write number: 303 Temperature: 1.350000 Total energy: -302.652213 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -302.652213 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -302.652213 (E_RNA) where: Base-Base interactions energy: -160.058 where: short stacking energy: -82.779 Base-Backbone interact. energy: 1.217 local terms energy: -143.811193 where: bonds (distance) C4'-P energy: -38.147 bonds (distance) P-C4' energy: -37.496 flat angles C4'-P-C4' energy: -30.342 flat angles P-C4'-P energy: -25.854 tors. eta vs tors. theta energy: -11.973 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: 3 ===================================== Write number: 304 Temperature: 0.900000 Total energy: -702.415641 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -702.415641 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -702.415641 (E_RNA) where: Base-Base interactions energy: -491.958 where: short stacking energy: -189.820 Base-Backbone interact. energy: -1.088 local terms energy: -209.369020 where: bonds (distance) C4'-P energy: -36.688 bonds (distance) P-C4' energy: -37.218 flat angles C4'-P-C4' energy: -43.634 flat angles P-C4'-P energy: -32.814 tors. eta vs tors. theta energy: -59.014 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: 2 ===================================== Write number: 304 Temperature: 0.950000 Total energy: -647.165472 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -647.165472 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -647.165472 (E_RNA) where: Base-Base interactions energy: -427.741 where: short stacking energy: -180.994 Base-Backbone interact. energy: -0.876 local terms energy: -218.548697 where: bonds (distance) C4'-P energy: -35.337 bonds (distance) P-C4' energy: -37.503 flat angles C4'-P-C4' energy: -47.827 flat angles P-C4'-P energy: -34.400 tors. eta vs tors. theta energy: -63.481 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: 4 ===================================== Write number: 304 Temperature: 1.000000 Total energy: -657.679810 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -657.679810 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -657.679810 (E_RNA) where: Base-Base interactions energy: -451.042 where: short stacking energy: -183.580 Base-Backbone interact. energy: -1.016 local terms energy: -205.621693 where: bonds (distance) C4'-P energy: -40.923 bonds (distance) P-C4' energy: -30.121 flat angles C4'-P-C4' energy: -42.844 flat angles P-C4'-P energy: -29.709 tors. eta vs tors. theta energy: -62.025 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: 4, replica: 8 ===================================== Write number: 304 Temperature: 1.050000 Total energy: -599.271096 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.271096 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.271096 (E_RNA) where: Base-Base interactions energy: -405.624 where: short stacking energy: -164.340 Base-Backbone interact. energy: -0.049 local terms energy: -193.597746 where: bonds (distance) C4'-P energy: -43.985 bonds (distance) P-C4' energy: -40.638 flat angles C4'-P-C4' energy: -37.817 flat angles P-C4'-P energy: -25.193 tors. eta vs tors. theta energy: -45.965 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 304 Temperature: 1.100000 Total energy: -597.028413 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.028413 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.028413 (E_RNA) where: Base-Base interactions energy: -408.128 where: short stacking energy: -180.939 Base-Backbone interact. energy: 1.534 local terms energy: -190.434750 where: bonds (distance) C4'-P energy: -34.350 bonds (distance) P-C4' energy: -29.820 flat angles C4'-P-C4' energy: -43.946 flat angles P-C4'-P energy: -29.904 tors. eta vs tors. theta energy: -52.415 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: 304 Temperature: 1.150000 Total energy: -550.339784 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.339784 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.339784 (E_RNA) where: Base-Base interactions energy: -376.275 where: short stacking energy: -149.875 Base-Backbone interact. energy: 0.884 local terms energy: -174.948923 where: bonds (distance) C4'-P energy: -32.306 bonds (distance) P-C4' energy: -36.490 flat angles C4'-P-C4' energy: -42.330 flat angles P-C4'-P energy: -23.473 tors. eta vs tors. theta energy: -40.350 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 304 Temperature: 1.200000 Total energy: -401.461213 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -401.461213 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -401.461213 (E_RNA) where: Base-Base interactions energy: -247.891 where: short stacking energy: -114.447 Base-Backbone interact. energy: -0.237 local terms energy: -153.333454 where: bonds (distance) C4'-P energy: -32.380 bonds (distance) P-C4' energy: -44.002 flat angles C4'-P-C4' energy: -35.345 flat angles P-C4'-P energy: -20.027 tors. eta vs tors. theta energy: -21.580 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: 9 ===================================== Write number: 304 Temperature: 1.250000 Total energy: -340.650247 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -340.650247 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -340.650247 (E_RNA) where: Base-Base interactions energy: -195.010 where: short stacking energy: -97.223 Base-Backbone interact. energy: 1.422 local terms energy: -147.062816 where: bonds (distance) C4'-P energy: -40.493 bonds (distance) P-C4' energy: -38.624 flat angles C4'-P-C4' energy: -23.235 flat angles P-C4'-P energy: -21.287 tors. eta vs tors. theta energy: -23.424 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: 6 ===================================== Write number: 304 Temperature: 1.300000 Total energy: -312.718409 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -312.718409 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -312.718409 (E_RNA) where: Base-Base interactions energy: -182.983 where: short stacking energy: -87.072 Base-Backbone interact. energy: 0.819 local terms energy: -130.554509 where: bonds (distance) C4'-P energy: -35.425 bonds (distance) P-C4' energy: -34.295 flat angles C4'-P-C4' energy: -25.977 flat angles P-C4'-P energy: -20.871 tors. eta vs tors. theta energy: -13.987 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 304 Temperature: 1.350000 Total energy: -289.448890 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -289.448890 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -289.448890 (E_RNA) where: Base-Base interactions energy: -145.291 where: short stacking energy: -78.160 Base-Backbone interact. energy: 0.010 local terms energy: -144.168130 where: bonds (distance) C4'-P energy: -44.382 bonds (distance) P-C4' energy: -37.111 flat angles C4'-P-C4' energy: -36.661 flat angles P-C4'-P energy: -11.887 tors. eta vs tors. theta energy: -14.126 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: 3 ===================================== Write number: 305 Temperature: 0.900000 Total energy: -699.397786 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -699.397786 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -699.397786 (E_RNA) where: Base-Base interactions energy: -487.669 where: short stacking energy: -197.763 Base-Backbone interact. energy: -0.704 local terms energy: -211.024635 where: bonds (distance) C4'-P energy: -33.028 bonds (distance) P-C4' energy: -41.939 flat angles C4'-P-C4' energy: -46.808 flat angles P-C4'-P energy: -31.865 tors. eta vs tors. theta energy: -57.384 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 305 Temperature: 0.950000 Total energy: -670.935575 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -670.935575 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -670.935575 (E_RNA) where: Base-Base interactions energy: -477.410 where: short stacking energy: -185.557 Base-Backbone interact. energy: -0.548 local terms energy: -192.977997 where: bonds (distance) C4'-P energy: -33.498 bonds (distance) P-C4' energy: -30.518 flat angles C4'-P-C4' energy: -46.528 flat angles P-C4'-P energy: -24.613 tors. eta vs tors. theta energy: -57.821 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: 2 ===================================== Write number: 305 Temperature: 1.000000 Total energy: -631.647824 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -631.647824 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -631.647824 (E_RNA) where: Base-Base interactions energy: -425.245 where: short stacking energy: -169.799 Base-Backbone interact. energy: 0.973 local terms energy: -207.375805 where: bonds (distance) C4'-P energy: -39.816 bonds (distance) P-C4' energy: -34.376 flat angles C4'-P-C4' energy: -42.226 flat angles P-C4'-P energy: -28.738 tors. eta vs tors. theta energy: -62.220 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 305 Temperature: 1.050000 Total energy: -603.520664 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.520664 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.520664 (E_RNA) where: Base-Base interactions energy: -424.821 where: short stacking energy: -179.463 Base-Backbone interact. energy: -0.679 local terms energy: -178.020521 where: bonds (distance) C4'-P energy: -28.967 bonds (distance) P-C4' energy: -45.350 flat angles C4'-P-C4' energy: -37.533 flat angles P-C4'-P energy: -21.735 tors. eta vs tors. theta energy: -44.435 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 305 Temperature: 1.100000 Total energy: -595.284953 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.284953 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.284953 (E_RNA) where: Base-Base interactions energy: -391.286 where: short stacking energy: -176.545 Base-Backbone interact. energy: -0.677 local terms energy: -203.322243 where: bonds (distance) C4'-P energy: -43.676 bonds (distance) P-C4' energy: -32.316 flat angles C4'-P-C4' energy: -44.531 flat angles P-C4'-P energy: -33.405 tors. eta vs tors. theta energy: -49.394 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: 1 ===================================== Write number: 305 Temperature: 1.150000 Total energy: -544.984205 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.984205 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.984205 (E_RNA) where: Base-Base interactions energy: -368.790 where: short stacking energy: -160.083 Base-Backbone interact. energy: -0.312 local terms energy: -175.882147 where: bonds (distance) C4'-P energy: -34.649 bonds (distance) P-C4' energy: -37.628 flat angles C4'-P-C4' energy: -34.813 flat angles P-C4'-P energy: -29.271 tors. eta vs tors. theta energy: -39.521 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: 5 ===================================== Write number: 305 Temperature: 1.200000 Total energy: -402.024724 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -402.024724 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -402.024724 (E_RNA) where: Base-Base interactions energy: -264.233 where: short stacking energy: -131.117 Base-Backbone interact. energy: 8.959 local terms energy: -146.751096 where: bonds (distance) C4'-P energy: -33.109 bonds (distance) P-C4' energy: -37.834 flat angles C4'-P-C4' energy: -31.119 flat angles P-C4'-P energy: -22.397 tors. eta vs tors. theta energy: -22.291 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 305 Temperature: 1.250000 Total energy: -340.983298 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -340.983298 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -340.983298 (E_RNA) where: Base-Base interactions energy: -195.809 where: short stacking energy: -102.920 Base-Backbone interact. energy: -0.103 local terms energy: -145.071531 where: bonds (distance) C4'-P energy: -30.055 bonds (distance) P-C4' energy: -34.276 flat angles C4'-P-C4' energy: -31.185 flat angles P-C4'-P energy: -27.743 tors. eta vs tors. theta energy: -21.812 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: 6 ===================================== Write number: 305 Temperature: 1.300000 Total energy: -299.468689 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -299.468689 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -299.468689 (E_RNA) where: Base-Base interactions energy: -172.656 where: short stacking energy: -88.087 Base-Backbone interact. energy: -0.564 local terms energy: -126.248608 where: bonds (distance) C4'-P energy: -36.284 bonds (distance) P-C4' energy: -36.731 flat angles C4'-P-C4' energy: -31.896 flat angles P-C4'-P energy: -12.990 tors. eta vs tors. theta energy: -8.346 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 305 Temperature: 1.350000 Total energy: -294.684063 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -294.684063 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -294.684063 (E_RNA) where: Base-Base interactions energy: -162.105 where: short stacking energy: -80.257 Base-Backbone interact. energy: -1.639 local terms energy: -130.939515 where: bonds (distance) C4'-P energy: -36.547 bonds (distance) P-C4' energy: -29.447 flat angles C4'-P-C4' energy: -30.283 flat angles P-C4'-P energy: -27.148 tors. eta vs tors. theta energy: -7.514 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 306 Temperature: 0.900000 Total energy: -692.838462 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -692.838462 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -692.838462 (E_RNA) where: Base-Base interactions energy: -492.997 where: short stacking energy: -201.162 Base-Backbone interact. energy: -1.403 local terms energy: -198.439218 where: bonds (distance) C4'-P energy: -35.303 bonds (distance) P-C4' energy: -33.132 flat angles C4'-P-C4' energy: -45.446 flat angles P-C4'-P energy: -27.133 tors. eta vs tors. theta energy: -57.425 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: 4 ===================================== Write number: 306 Temperature: 0.950000 Total energy: -692.250330 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -692.250330 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -692.250330 (E_RNA) where: Base-Base interactions energy: -486.530 where: short stacking energy: -192.968 Base-Backbone interact. energy: -0.214 local terms energy: -205.506479 where: bonds (distance) C4'-P energy: -40.930 bonds (distance) P-C4' energy: -34.889 flat angles C4'-P-C4' energy: -40.579 flat angles P-C4'-P energy: -35.261 tors. eta vs tors. theta energy: -53.849 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 306 Temperature: 1.000000 Total energy: -622.747900 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -622.747900 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -622.747900 (E_RNA) where: Base-Base interactions energy: -410.592 where: short stacking energy: -194.117 Base-Backbone interact. energy: 0.333 local terms energy: -212.488469 where: bonds (distance) C4'-P energy: -39.121 bonds (distance) P-C4' energy: -33.725 flat angles C4'-P-C4' energy: -47.097 flat angles P-C4'-P energy: -29.550 tors. eta vs tors. theta energy: -62.995 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: 4, replica: 8 ===================================== Write number: 306 Temperature: 1.050000 Total energy: -615.230964 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -615.230964 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -615.230964 (E_RNA) where: Base-Base interactions energy: -422.896 where: short stacking energy: -174.917 Base-Backbone interact. energy: -0.492 local terms energy: -191.842441 where: bonds (distance) C4'-P energy: -41.723 bonds (distance) P-C4' energy: -35.175 flat angles C4'-P-C4' energy: -39.353 flat angles P-C4'-P energy: -27.068 tors. eta vs tors. theta energy: -48.523 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: 7 ===================================== Write number: 306 Temperature: 1.100000 Total energy: -610.352274 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.352274 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.352274 (E_RNA) where: Base-Base interactions energy: -417.471 where: short stacking energy: -174.747 Base-Backbone interact. energy: -0.867 local terms energy: -192.015092 where: bonds (distance) C4'-P energy: -29.274 bonds (distance) P-C4' energy: -42.807 flat angles C4'-P-C4' energy: -37.646 flat angles P-C4'-P energy: -24.747 tors. eta vs tors. theta energy: -57.541 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: 6, replica: 1 ===================================== Write number: 306 Temperature: 1.150000 Total energy: -563.364789 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.364789 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.364789 (E_RNA) where: Base-Base interactions energy: -378.372 where: short stacking energy: -151.554 Base-Backbone interact. energy: -0.503 local terms energy: -184.490400 where: bonds (distance) C4'-P energy: -41.897 bonds (distance) P-C4' energy: -36.129 flat angles C4'-P-C4' energy: -35.168 flat angles P-C4'-P energy: -28.436 tors. eta vs tors. theta energy: -42.860 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 306 Temperature: 1.200000 Total energy: -387.766684 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -387.766684 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -387.766684 (E_RNA) where: Base-Base interactions energy: -248.423 where: short stacking energy: -119.064 Base-Backbone interact. energy: -0.849 local terms energy: -138.495272 where: bonds (distance) C4'-P energy: -31.526 bonds (distance) P-C4' energy: -22.171 flat angles C4'-P-C4' energy: -41.404 flat angles P-C4'-P energy: -23.239 tors. eta vs tors. theta energy: -20.154 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: 9 ===================================== Write number: 306 Temperature: 1.250000 Total energy: -336.287336 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -336.287336 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -336.287336 (E_RNA) where: Base-Base interactions energy: -204.429 where: short stacking energy: -109.935 Base-Backbone interact. energy: -0.378 local terms energy: -131.480153 where: bonds (distance) C4'-P energy: -33.725 bonds (distance) P-C4' energy: -32.322 flat angles C4'-P-C4' energy: -31.674 flat angles P-C4'-P energy: -21.464 tors. eta vs tors. theta energy: -12.296 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: 306 Temperature: 1.300000 Total energy: -302.767945 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -302.767945 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -302.767945 (E_RNA) where: Base-Base interactions energy: -178.924 where: short stacking energy: -103.041 Base-Backbone interact. energy: 0.936 local terms energy: -124.779908 where: bonds (distance) C4'-P energy: -28.896 bonds (distance) P-C4' energy: -30.605 flat angles C4'-P-C4' energy: -32.679 flat angles P-C4'-P energy: -16.385 tors. eta vs tors. theta energy: -16.215 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 306 Temperature: 1.350000 Total energy: -299.206162 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -299.206162 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -299.206162 (E_RNA) where: Base-Base interactions energy: -164.860 where: short stacking energy: -79.791 Base-Backbone interact. energy: -0.213 local terms energy: -134.132579 where: bonds (distance) C4'-P energy: -38.709 bonds (distance) P-C4' energy: -29.477 flat angles C4'-P-C4' energy: -42.213 flat angles P-C4'-P energy: -24.618 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: 1, replica: 3 ===================================== Write number: 307 Temperature: 0.900000 Total energy: -700.147515 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -700.147515 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -700.147515 (E_RNA) where: Base-Base interactions energy: -468.340 where: short stacking energy: -196.467 Base-Backbone interact. energy: 0.270 local terms energy: -232.077668 where: bonds (distance) C4'-P energy: -44.422 bonds (distance) P-C4' energy: -42.870 flat angles C4'-P-C4' energy: -50.889 flat angles P-C4'-P energy: -31.582 tors. eta vs tors. theta energy: -62.315 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: 4 ===================================== Write number: 307 Temperature: 0.950000 Total energy: -682.908463 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -682.908463 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -682.908463 (E_RNA) where: Base-Base interactions energy: -477.040 where: short stacking energy: -202.187 Base-Backbone interact. energy: -0.719 local terms energy: -205.149738 where: bonds (distance) C4'-P energy: -41.473 bonds (distance) P-C4' energy: -27.726 flat angles C4'-P-C4' energy: -46.068 flat angles P-C4'-P energy: -34.338 tors. eta vs tors. theta energy: -55.544 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: 3, replica: 2 ===================================== Write number: 307 Temperature: 1.000000 Total energy: -632.147400 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -632.147400 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -632.147400 (E_RNA) where: Base-Base interactions energy: -415.927 where: short stacking energy: -205.910 Base-Backbone interact. energy: -0.162 local terms energy: -216.058123 where: bonds (distance) C4'-P energy: -36.117 bonds (distance) P-C4' energy: -35.972 flat angles C4'-P-C4' energy: -43.675 flat angles P-C4'-P energy: -32.088 tors. eta vs tors. theta energy: -68.206 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: 7 ===================================== Write number: 307 Temperature: 1.050000 Total energy: -622.530043 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -622.530043 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -622.530043 (E_RNA) where: Base-Base interactions energy: -419.608 where: short stacking energy: -182.565 Base-Backbone interact. energy: -0.717 local terms energy: -202.205149 where: bonds (distance) C4'-P energy: -38.020 bonds (distance) P-C4' energy: -36.520 flat angles C4'-P-C4' energy: -44.267 flat angles P-C4'-P energy: -27.481 tors. eta vs tors. theta energy: -55.918 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 307 Temperature: 1.100000 Total energy: -588.218325 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.218325 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.218325 (E_RNA) where: Base-Base interactions energy: -414.576 where: short stacking energy: -171.960 Base-Backbone interact. energy: -0.432 local terms energy: -173.210047 where: bonds (distance) C4'-P energy: -39.710 bonds (distance) P-C4' energy: -18.597 flat angles C4'-P-C4' energy: -42.568 flat angles P-C4'-P energy: -22.257 tors. eta vs tors. theta energy: -50.077 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 307 Temperature: 1.150000 Total energy: -544.247217 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.247217 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.247217 (E_RNA) where: Base-Base interactions energy: -371.203 where: short stacking energy: -150.536 Base-Backbone interact. energy: -1.357 local terms energy: -171.687336 where: bonds (distance) C4'-P energy: -33.143 bonds (distance) P-C4' energy: -39.416 flat angles C4'-P-C4' energy: -43.647 flat angles P-C4'-P energy: -23.304 tors. eta vs tors. theta energy: -32.177 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 307 Temperature: 1.200000 Total energy: -400.934596 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -400.934596 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -400.934596 (E_RNA) where: Base-Base interactions energy: -241.461 where: short stacking energy: -136.776 Base-Backbone interact. energy: -0.589 local terms energy: -158.884996 where: bonds (distance) C4'-P energy: -31.825 bonds (distance) P-C4' energy: -38.377 flat angles C4'-P-C4' energy: -38.642 flat angles P-C4'-P energy: -18.345 tors. eta vs tors. theta energy: -31.697 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: 10 ===================================== Write number: 307 Temperature: 1.250000 Total energy: -333.126745 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -333.126745 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -333.126745 (E_RNA) where: Base-Base interactions energy: -200.548 where: short stacking energy: -108.391 Base-Backbone interact. energy: -0.023 local terms energy: -132.555761 where: bonds (distance) C4'-P energy: -19.921 bonds (distance) P-C4' energy: -34.098 flat angles C4'-P-C4' energy: -33.288 flat angles P-C4'-P energy: -27.540 tors. eta vs tors. theta energy: -17.709 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: 9, replica: 9 ===================================== Write number: 307 Temperature: 1.300000 Total energy: -339.105370 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -339.105370 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -339.105370 (E_RNA) where: Base-Base interactions energy: -210.464 where: short stacking energy: -98.796 Base-Backbone interact. energy: -0.973 local terms energy: -127.669057 where: bonds (distance) C4'-P energy: -32.346 bonds (distance) P-C4' energy: -32.735 flat angles C4'-P-C4' energy: -33.012 flat angles P-C4'-P energy: -16.093 tors. eta vs tors. theta energy: -13.484 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 307 Temperature: 1.350000 Total energy: -318.780163 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -318.780163 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -318.780163 (E_RNA) where: Base-Base interactions energy: -193.421 where: short stacking energy: -85.088 Base-Backbone interact. energy: -0.876 local terms energy: -124.483105 where: bonds (distance) C4'-P energy: -22.199 bonds (distance) P-C4' energy: -37.349 flat angles C4'-P-C4' energy: -26.574 flat angles P-C4'-P energy: -22.183 tors. eta vs tors. theta energy: -16.179 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: 308 Temperature: 0.900000 Total energy: -696.251647 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -696.251647 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -696.251647 (E_RNA) where: Base-Base interactions energy: -481.582 where: short stacking energy: -201.193 Base-Backbone interact. energy: -0.277 local terms energy: -214.392304 where: bonds (distance) C4'-P energy: -37.652 bonds (distance) P-C4' energy: -39.066 flat angles C4'-P-C4' energy: -48.569 flat angles P-C4'-P energy: -30.564 tors. eta vs tors. theta energy: -58.542 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 308 Temperature: 0.950000 Total energy: -674.136616 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -674.136616 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -674.136616 (E_RNA) where: Base-Base interactions energy: -464.121 where: short stacking energy: -192.921 Base-Backbone interact. energy: -0.753 local terms energy: -209.262504 where: bonds (distance) C4'-P energy: -41.576 bonds (distance) P-C4' energy: -35.231 flat angles C4'-P-C4' energy: -44.490 flat angles P-C4'-P energy: -29.846 tors. eta vs tors. theta energy: -58.119 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 308 Temperature: 1.000000 Total energy: -656.944702 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -656.944702 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -656.944702 (E_RNA) where: Base-Base interactions energy: -451.094 where: short stacking energy: -198.434 Base-Backbone interact. energy: -0.149 local terms energy: -205.701402 where: bonds (distance) C4'-P energy: -37.428 bonds (distance) P-C4' energy: -34.230 flat angles C4'-P-C4' energy: -46.811 flat angles P-C4'-P energy: -28.390 tors. eta vs tors. theta energy: -58.844 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 308 Temperature: 1.050000 Total energy: -623.086376 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -623.086376 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -623.086376 (E_RNA) where: Base-Base interactions energy: -406.269 where: short stacking energy: -201.345 Base-Backbone interact. energy: -0.057 local terms energy: -216.760096 where: bonds (distance) C4'-P energy: -39.237 bonds (distance) P-C4' energy: -40.954 flat angles C4'-P-C4' energy: -43.243 flat angles P-C4'-P energy: -32.669 tors. eta vs tors. theta energy: -60.657 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 308 Temperature: 1.100000 Total energy: -597.233768 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.233768 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.233768 (E_RNA) where: Base-Base interactions energy: -391.848 where: short stacking energy: -173.521 Base-Backbone interact. energy: -0.514 local terms energy: -204.872092 where: bonds (distance) C4'-P energy: -41.639 bonds (distance) P-C4' energy: -43.081 flat angles C4'-P-C4' energy: -39.708 flat angles P-C4'-P energy: -30.062 tors. eta vs tors. theta energy: -50.382 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 308 Temperature: 1.150000 Total energy: -556.020263 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.020263 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.020263 (E_RNA) where: Base-Base interactions energy: -366.419 where: short stacking energy: -173.880 Base-Backbone interact. energy: 0.987 local terms energy: -190.588658 where: bonds (distance) C4'-P energy: -35.143 bonds (distance) P-C4' energy: -38.172 flat angles C4'-P-C4' energy: -44.596 flat angles P-C4'-P energy: -29.669 tors. eta vs tors. theta energy: -43.008 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 308 Temperature: 1.200000 Total energy: -415.582627 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -415.582627 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -415.582627 (E_RNA) where: Base-Base interactions energy: -250.117 where: short stacking energy: -111.785 Base-Backbone interact. energy: -1.176 local terms energy: -164.289456 where: bonds (distance) C4'-P energy: -43.106 bonds (distance) P-C4' energy: -35.062 flat angles C4'-P-C4' energy: -38.063 flat angles P-C4'-P energy: -23.791 tors. eta vs tors. theta energy: -24.267 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 308 Temperature: 1.250000 Total energy: -331.206040 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -331.206040 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -331.206040 (E_RNA) where: Base-Base interactions energy: -189.343 where: short stacking energy: -84.174 Base-Backbone interact. energy: -1.384 local terms energy: -140.479640 where: bonds (distance) C4'-P energy: -40.519 bonds (distance) P-C4' energy: -38.234 flat angles C4'-P-C4' energy: -31.527 flat angles P-C4'-P energy: -16.853 tors. eta vs tors. theta energy: -13.346 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: 9, replica: 6 ===================================== Write number: 308 Temperature: 1.300000 Total energy: -326.422925 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -326.422925 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -326.422925 (E_RNA) where: Base-Base interactions energy: -192.029 where: short stacking energy: -92.216 Base-Backbone interact. energy: -0.708 local terms energy: -133.685454 where: bonds (distance) C4'-P energy: -36.731 bonds (distance) P-C4' energy: -46.485 flat angles C4'-P-C4' energy: -16.289 flat angles P-C4'-P energy: -19.894 tors. eta vs tors. theta energy: -14.287 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: 10, replica: 9 ===================================== Write number: 308 Temperature: 1.350000 Total energy: -317.858689 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -317.858689 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -317.858689 (E_RNA) where: Base-Base interactions energy: -187.679 where: short stacking energy: -76.963 Base-Backbone interact. energy: 1.794 local terms energy: -131.973578 where: bonds (distance) C4'-P energy: -32.933 bonds (distance) P-C4' energy: -27.702 flat angles C4'-P-C4' energy: -41.081 flat angles P-C4'-P energy: -14.715 tors. eta vs tors. theta energy: -15.542 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 309 Temperature: 0.900000 Total energy: -707.113375 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -707.113375 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -707.113375 (E_RNA) where: Base-Base interactions energy: -484.353 where: short stacking energy: -202.362 Base-Backbone interact. energy: -0.662 local terms energy: -222.097692 where: bonds (distance) C4'-P energy: -45.730 bonds (distance) P-C4' energy: -38.222 flat angles C4'-P-C4' energy: -47.401 flat angles P-C4'-P energy: -31.253 tors. eta vs tors. theta energy: -59.492 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 309 Temperature: 0.950000 Total energy: -688.233379 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -688.233379 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -688.233379 (E_RNA) where: Base-Base interactions energy: -471.290 where: short stacking energy: -199.231 Base-Backbone interact. energy: -1.244 local terms energy: -215.699288 where: bonds (distance) C4'-P energy: -40.695 bonds (distance) P-C4' energy: -41.156 flat angles C4'-P-C4' energy: -46.946 flat angles P-C4'-P energy: -29.193 tors. eta vs tors. theta energy: -57.709 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 309 Temperature: 1.000000 Total energy: -661.070116 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -661.070116 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -661.070116 (E_RNA) where: Base-Base interactions energy: -445.322 where: short stacking energy: -197.225 Base-Backbone interact. energy: -0.325 local terms energy: -215.422767 where: bonds (distance) C4'-P energy: -31.813 bonds (distance) P-C4' energy: -39.613 flat angles C4'-P-C4' energy: -47.075 flat angles P-C4'-P energy: -34.713 tors. eta vs tors. theta energy: -62.209 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 309 Temperature: 1.050000 Total energy: -623.860013 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -623.860013 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -623.860013 (E_RNA) where: Base-Base interactions energy: -414.634 where: short stacking energy: -181.125 Base-Backbone interact. energy: -0.494 local terms energy: -208.731700 where: bonds (distance) C4'-P energy: -41.701 bonds (distance) P-C4' energy: -38.507 flat angles C4'-P-C4' energy: -47.971 flat angles P-C4'-P energy: -26.401 tors. eta vs tors. theta energy: -54.151 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: 2 ===================================== Write number: 309 Temperature: 1.100000 Total energy: -613.069469 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -613.069469 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -613.069469 (E_RNA) where: Base-Base interactions energy: -414.379 where: short stacking energy: -196.108 Base-Backbone interact. energy: -0.485 local terms energy: -198.205139 where: bonds (distance) C4'-P energy: -37.083 bonds (distance) P-C4' energy: -35.619 flat angles C4'-P-C4' energy: -45.369 flat angles P-C4'-P energy: -18.820 tors. eta vs tors. theta energy: -61.315 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 309 Temperature: 1.150000 Total energy: -540.011944 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.011944 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.011944 (E_RNA) where: Base-Base interactions energy: -359.720 where: short stacking energy: -146.374 Base-Backbone interact. energy: -0.356 local terms energy: -179.935994 where: bonds (distance) C4'-P energy: -41.783 bonds (distance) P-C4' energy: -35.325 flat angles C4'-P-C4' energy: -37.522 flat angles P-C4'-P energy: -21.301 tors. eta vs tors. theta energy: -44.005 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: 309 Temperature: 1.200000 Total energy: -414.606679 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -414.606679 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -414.606679 (E_RNA) where: Base-Base interactions energy: -253.943 where: short stacking energy: -132.389 Base-Backbone interact. energy: -0.439 local terms energy: -160.224965 where: bonds (distance) C4'-P energy: -29.739 bonds (distance) P-C4' energy: -37.713 flat angles C4'-P-C4' energy: -34.795 flat angles P-C4'-P energy: -24.718 tors. eta vs tors. theta energy: -33.260 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 309 Temperature: 1.250000 Total energy: -303.616501 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -303.616501 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -303.616501 (E_RNA) where: Base-Base interactions energy: -154.555 where: short stacking energy: -82.356 Base-Backbone interact. energy: 0.150 local terms energy: -149.211611 where: bonds (distance) C4'-P energy: -34.823 bonds (distance) P-C4' energy: -35.388 flat angles C4'-P-C4' energy: -38.232 flat angles P-C4'-P energy: -27.591 tors. eta vs tors. theta energy: -13.178 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 309 Temperature: 1.300000 Total energy: -323.694946 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -323.694946 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -323.694946 (E_RNA) where: Base-Base interactions energy: -195.209 where: short stacking energy: -90.212 Base-Backbone interact. energy: -1.108 local terms energy: -127.378035 where: bonds (distance) C4'-P energy: -32.535 bonds (distance) P-C4' energy: -40.650 flat angles C4'-P-C4' energy: -32.972 flat angles P-C4'-P energy: -18.565 tors. eta vs tors. theta energy: -2.656 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 309 Temperature: 1.350000 Total energy: -285.297110 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -285.297110 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -285.297110 (E_RNA) where: Base-Base interactions energy: -153.896 where: short stacking energy: -83.410 Base-Backbone interact. energy: -0.641 local terms energy: -130.760253 where: bonds (distance) C4'-P energy: -35.105 bonds (distance) P-C4' energy: -27.808 flat angles C4'-P-C4' energy: -38.361 flat angles P-C4'-P energy: -24.935 tors. eta vs tors. theta energy: -4.550 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: 4 ===================================== Write number: 310 Temperature: 0.900000 Total energy: -696.945736 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -696.945736 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -696.945736 (E_RNA) where: Base-Base interactions energy: -473.931 where: short stacking energy: -216.930 Base-Backbone interact. energy: -0.259 local terms energy: -222.756507 where: bonds (distance) C4'-P energy: -43.910 bonds (distance) P-C4' energy: -43.230 flat angles C4'-P-C4' energy: -47.658 flat angles P-C4'-P energy: -29.090 tors. eta vs tors. theta energy: -58.869 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: 310 Temperature: 0.950000 Total energy: -683.304187 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -683.304187 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -683.304187 (E_RNA) where: Base-Base interactions energy: -469.731 where: short stacking energy: -189.040 Base-Backbone interact. energy: -1.378 local terms energy: -212.194909 where: bonds (distance) C4'-P energy: -39.734 bonds (distance) P-C4' energy: -39.223 flat angles C4'-P-C4' energy: -39.068 flat angles P-C4'-P energy: -34.756 tors. eta vs tors. theta energy: -59.413 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: 3, replica: 7 ===================================== Write number: 310 Temperature: 1.000000 Total energy: -659.514462 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -659.514462 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -659.514462 (E_RNA) where: Base-Base interactions energy: -445.174 where: short stacking energy: -194.840 Base-Backbone interact. energy: -0.234 local terms energy: -214.106614 where: bonds (distance) C4'-P energy: -36.601 bonds (distance) P-C4' energy: -37.775 flat angles C4'-P-C4' energy: -49.356 flat angles P-C4'-P energy: -28.922 tors. eta vs tors. theta energy: -61.452 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: 8 ===================================== Write number: 310 Temperature: 1.050000 Total energy: -626.503008 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -626.503008 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -626.503008 (E_RNA) where: Base-Base interactions energy: -408.621 where: short stacking energy: -188.484 Base-Backbone interact. energy: -0.150 local terms energy: -217.731671 where: bonds (distance) C4'-P energy: -35.497 bonds (distance) P-C4' energy: -44.137 flat angles C4'-P-C4' energy: -46.949 flat angles P-C4'-P energy: -34.191 tors. eta vs tors. theta energy: -56.958 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: 1 ===================================== Write number: 310 Temperature: 1.100000 Total energy: -551.676097 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.676097 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.676097 (E_RNA) where: Base-Base interactions energy: -374.000 where: short stacking energy: -149.158 Base-Backbone interact. energy: 0.064 local terms energy: -177.740498 where: bonds (distance) C4'-P energy: -38.302 bonds (distance) P-C4' energy: -34.297 flat angles C4'-P-C4' energy: -45.958 flat angles P-C4'-P energy: -23.732 tors. eta vs tors. theta energy: -35.452 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 310 Temperature: 1.150000 Total energy: -577.395970 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.395970 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.395970 (E_RNA) where: Base-Base interactions energy: -390.751 where: short stacking energy: -189.819 Base-Backbone interact. energy: 0.044 local terms energy: -186.688455 where: bonds (distance) C4'-P energy: -40.282 bonds (distance) P-C4' energy: -23.875 flat angles C4'-P-C4' energy: -44.558 flat angles P-C4'-P energy: -20.353 tors. eta vs tors. theta energy: -57.620 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 310 Temperature: 1.200000 Total energy: -415.465146 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -415.465146 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -415.465146 (E_RNA) where: Base-Base interactions energy: -268.440 where: short stacking energy: -123.588 Base-Backbone interact. energy: 1.007 local terms energy: -148.032445 where: bonds (distance) C4'-P energy: -29.903 bonds (distance) P-C4' energy: -40.366 flat angles C4'-P-C4' energy: -34.757 flat angles P-C4'-P energy: -22.580 tors. eta vs tors. theta energy: -20.427 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: 8, replica: 6 ===================================== Write number: 310 Temperature: 1.250000 Total energy: -315.419681 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -315.419681 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -315.419681 (E_RNA) where: Base-Base interactions energy: -178.492 where: short stacking energy: -92.390 Base-Backbone interact. energy: -1.476 local terms energy: -135.451496 where: bonds (distance) C4'-P energy: -37.005 bonds (distance) P-C4' energy: -35.715 flat angles C4'-P-C4' energy: -29.838 flat angles P-C4'-P energy: -21.035 tors. eta vs tors. theta energy: -11.859 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: 9, replica: 9 ===================================== Write number: 310 Temperature: 1.300000 Total energy: -292.976081 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -292.976081 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -292.976081 (E_RNA) where: Base-Base interactions energy: -165.421 where: short stacking energy: -90.479 Base-Backbone interact. energy: 1.148 local terms energy: -128.702246 where: bonds (distance) C4'-P energy: -32.045 bonds (distance) P-C4' energy: -38.093 flat angles C4'-P-C4' energy: -26.389 flat angles P-C4'-P energy: -20.237 tors. eta vs tors. theta energy: -11.938 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: 10 ===================================== Write number: 310 Temperature: 1.350000 Total energy: -296.152528 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -296.152528 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -296.152528 (E_RNA) where: Base-Base interactions energy: -168.236 where: short stacking energy: -82.997 Base-Backbone interact. energy: 0.199 local terms energy: -128.115549 where: bonds (distance) C4'-P energy: -31.246 bonds (distance) P-C4' energy: -34.268 flat angles C4'-P-C4' energy: -32.511 flat angles P-C4'-P energy: -13.506 tors. eta vs tors. theta energy: -16.585 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: 4 ===================================== Write number: 311 Temperature: 0.900000 Total energy: -682.929208 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -682.929208 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -682.929208 (E_RNA) where: Base-Base interactions energy: -466.134 where: short stacking energy: -204.137 Base-Backbone interact. energy: -0.398 local terms energy: -216.397843 where: bonds (distance) C4'-P energy: -45.745 bonds (distance) P-C4' energy: -38.175 flat angles C4'-P-C4' energy: -46.406 flat angles P-C4'-P energy: -23.743 tors. eta vs tors. theta energy: -62.329 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 311 Temperature: 0.950000 Total energy: -671.688958 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -671.688958 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -671.688958 (E_RNA) where: Base-Base interactions energy: -464.553 where: short stacking energy: -174.305 Base-Backbone interact. energy: -0.429 local terms energy: -206.707269 where: bonds (distance) C4'-P energy: -39.617 bonds (distance) P-C4' energy: -36.576 flat angles C4'-P-C4' energy: -45.484 flat angles P-C4'-P energy: -27.159 tors. eta vs tors. theta energy: -57.871 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: 7 ===================================== Write number: 311 Temperature: 1.000000 Total energy: -649.103908 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -649.103908 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -649.103908 (E_RNA) where: Base-Base interactions energy: -444.627 where: short stacking energy: -203.444 Base-Backbone interact. energy: -0.453 local terms energy: -204.024649 where: bonds (distance) C4'-P energy: -42.117 bonds (distance) P-C4' energy: -41.363 flat angles C4'-P-C4' energy: -43.313 flat angles P-C4'-P energy: -23.345 tors. eta vs tors. theta energy: -53.886 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 311 Temperature: 1.050000 Total energy: -608.583458 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.583458 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.583458 (E_RNA) where: Base-Base interactions energy: -412.312 where: short stacking energy: -183.276 Base-Backbone interact. energy: -0.331 local terms energy: -195.940420 where: bonds (distance) C4'-P energy: -39.328 bonds (distance) P-C4' energy: -43.545 flat angles C4'-P-C4' energy: -37.666 flat angles P-C4'-P energy: -22.612 tors. eta vs tors. theta energy: -52.789 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 311 Temperature: 1.100000 Total energy: -560.409472 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.409472 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.409472 (E_RNA) where: Base-Base interactions energy: -380.775 where: short stacking energy: -153.734 Base-Backbone interact. energy: -1.238 local terms energy: -178.396989 where: bonds (distance) C4'-P energy: -29.148 bonds (distance) P-C4' energy: -35.063 flat angles C4'-P-C4' energy: -44.991 flat angles P-C4'-P energy: -24.773 tors. eta vs tors. theta energy: -44.423 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 311 Temperature: 1.150000 Total energy: -581.944914 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.944914 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.944914 (E_RNA) where: Base-Base interactions energy: -387.692 where: short stacking energy: -184.980 Base-Backbone interact. energy: 0.194 local terms energy: -194.446289 where: bonds (distance) C4'-P energy: -32.419 bonds (distance) P-C4' energy: -36.524 flat angles C4'-P-C4' energy: -34.390 flat angles P-C4'-P energy: -30.424 tors. eta vs tors. theta energy: -60.691 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 311 Temperature: 1.200000 Total energy: -405.419959 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -405.419959 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -405.419959 (E_RNA) where: Base-Base interactions energy: -246.936 where: short stacking energy: -114.875 Base-Backbone interact. energy: -0.458 local terms energy: -158.026142 where: bonds (distance) C4'-P energy: -32.037 bonds (distance) P-C4' energy: -38.940 flat angles C4'-P-C4' energy: -36.492 flat angles P-C4'-P energy: -27.851 tors. eta vs tors. theta energy: -22.707 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 311 Temperature: 1.250000 Total energy: -318.833520 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -318.833520 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -318.833520 (E_RNA) where: Base-Base interactions energy: -194.312 where: short stacking energy: -103.370 Base-Backbone interact. energy: -1.876 local terms energy: -122.644878 where: bonds (distance) C4'-P energy: -31.246 bonds (distance) P-C4' energy: -33.499 flat angles C4'-P-C4' energy: -36.596 flat angles P-C4'-P energy: -20.148 tors. eta vs tors. theta energy: -1.156 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 311 Temperature: 1.300000 Total energy: -315.921787 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -315.921787 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -315.921787 (E_RNA) where: Base-Base interactions energy: -178.402 where: short stacking energy: -93.367 Base-Backbone interact. energy: -1.640 local terms energy: -135.880162 where: bonds (distance) C4'-P energy: -36.079 bonds (distance) P-C4' energy: -31.844 flat angles C4'-P-C4' energy: -32.348 flat angles P-C4'-P energy: -19.297 tors. eta vs tors. theta energy: -16.313 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 311 Temperature: 1.350000 Total energy: -296.591343 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -296.591343 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -296.591343 (E_RNA) where: Base-Base interactions energy: -173.655 where: short stacking energy: -104.412 Base-Backbone interact. energy: -0.440 local terms energy: -122.496396 where: bonds (distance) C4'-P energy: -28.407 bonds (distance) P-C4' energy: -30.721 flat angles C4'-P-C4' energy: -29.121 flat angles P-C4'-P energy: -19.187 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: 1, replica: 4 ===================================== Write number: 312 Temperature: 0.900000 Total energy: -700.252016 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -700.252016 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -700.252016 (E_RNA) where: Base-Base interactions energy: -472.642 where: short stacking energy: -209.776 Base-Backbone interact. energy: -0.812 local terms energy: -226.797992 where: bonds (distance) C4'-P energy: -43.547 bonds (distance) P-C4' energy: -38.968 flat angles C4'-P-C4' energy: -50.543 flat angles P-C4'-P energy: -30.201 tors. eta vs tors. theta energy: -63.539 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: 312 Temperature: 0.950000 Total energy: -676.140572 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -676.140572 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -676.140572 (E_RNA) where: Base-Base interactions energy: -460.724 where: short stacking energy: -189.842 Base-Backbone interact. energy: -0.691 local terms energy: -214.725701 where: bonds (distance) C4'-P energy: -36.419 bonds (distance) P-C4' energy: -38.663 flat angles C4'-P-C4' energy: -45.788 flat angles P-C4'-P energy: -35.616 tors. eta vs tors. theta energy: -58.240 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: 8 ===================================== Write number: 312 Temperature: 1.000000 Total energy: -635.708094 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -635.708094 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -635.708094 (E_RNA) where: Base-Base interactions energy: -421.775 where: short stacking energy: -183.979 Base-Backbone interact. energy: 1.289 local terms energy: -215.221622 where: bonds (distance) C4'-P energy: -40.309 bonds (distance) P-C4' energy: -41.543 flat angles C4'-P-C4' energy: -42.592 flat angles P-C4'-P energy: -35.090 tors. eta vs tors. theta energy: -55.687 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: 7 ===================================== Write number: 312 Temperature: 1.050000 Total energy: -665.747992 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -665.747992 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -665.747992 (E_RNA) where: Base-Base interactions energy: -459.929 where: short stacking energy: -200.715 Base-Backbone interact. energy: 0.399 local terms energy: -206.218102 where: bonds (distance) C4'-P energy: -32.632 bonds (distance) P-C4' energy: -40.199 flat angles C4'-P-C4' energy: -44.437 flat angles P-C4'-P energy: -31.679 tors. eta vs tors. theta energy: -57.272 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: 5, replica: 2 ===================================== Write number: 312 Temperature: 1.100000 Total energy: -597.219839 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.219839 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.219839 (E_RNA) where: Base-Base interactions energy: -394.172 where: short stacking energy: -172.291 Base-Backbone interact. energy: -0.146 local terms energy: -202.901486 where: bonds (distance) C4'-P energy: -39.275 bonds (distance) P-C4' energy: -37.429 flat angles C4'-P-C4' energy: -44.842 flat angles P-C4'-P energy: -21.896 tors. eta vs tors. theta energy: -59.459 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 312 Temperature: 1.150000 Total energy: -530.344881 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.344881 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.344881 (E_RNA) where: Base-Base interactions energy: -366.656 where: short stacking energy: -141.385 Base-Backbone interact. energy: -0.523 local terms energy: -163.165776 where: bonds (distance) C4'-P energy: -29.705 bonds (distance) P-C4' energy: -37.993 flat angles C4'-P-C4' energy: -36.827 flat angles P-C4'-P energy: -26.859 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: 7, replica: 5 ===================================== Write number: 312 Temperature: 1.200000 Total energy: -390.409358 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -390.409358 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -390.409358 (E_RNA) where: Base-Base interactions energy: -246.190 where: short stacking energy: -118.359 Base-Backbone interact. energy: -0.922 local terms energy: -143.296935 where: bonds (distance) C4'-P energy: -30.738 bonds (distance) P-C4' energy: -38.180 flat angles C4'-P-C4' energy: -36.081 flat angles P-C4'-P energy: -20.043 tors. eta vs tors. theta energy: -18.255 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 312 Temperature: 1.250000 Total energy: -382.324245 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -382.324245 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -382.324245 (E_RNA) where: Base-Base interactions energy: -240.900 where: short stacking energy: -111.390 Base-Backbone interact. energy: -0.782 local terms energy: -140.642030 where: bonds (distance) C4'-P energy: -30.606 bonds (distance) P-C4' energy: -36.084 flat angles C4'-P-C4' energy: -31.420 flat angles P-C4'-P energy: -17.541 tors. eta vs tors. theta energy: -24.992 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 312 Temperature: 1.300000 Total energy: -308.197408 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -308.197408 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -308.197408 (E_RNA) where: Base-Base interactions energy: -180.505 where: short stacking energy: -86.591 Base-Backbone interact. energy: -0.381 local terms energy: -127.311932 where: bonds (distance) C4'-P energy: -37.799 bonds (distance) P-C4' energy: -36.260 flat angles C4'-P-C4' energy: -26.804 flat angles P-C4'-P energy: -18.918 tors. eta vs tors. theta energy: -7.531 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 312 Temperature: 1.350000 Total energy: -289.621027 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -289.621027 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -289.621027 (E_RNA) where: Base-Base interactions energy: -162.708 where: short stacking energy: -100.338 Base-Backbone interact. energy: 1.993 local terms energy: -128.905676 where: bonds (distance) C4'-P energy: -29.664 bonds (distance) P-C4' energy: -29.381 flat angles C4'-P-C4' energy: -26.412 flat angles P-C4'-P energy: -23.866 tors. eta vs tors. theta energy: -19.582 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: 4 ===================================== Write number: 313 Temperature: 0.900000 Total energy: -691.712612 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -691.712612 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -691.712612 (E_RNA) where: Base-Base interactions energy: -488.178 where: short stacking energy: -214.196 Base-Backbone interact. energy: -0.222 local terms energy: -203.311912 where: bonds (distance) C4'-P energy: -35.863 bonds (distance) P-C4' energy: -42.078 flat angles C4'-P-C4' energy: -45.593 flat angles P-C4'-P energy: -24.128 tors. eta vs tors. theta energy: -55.650 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 313 Temperature: 0.950000 Total energy: -696.153720 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -696.153720 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -696.153720 (E_RNA) where: Base-Base interactions energy: -473.926 where: short stacking energy: -196.081 Base-Backbone interact. energy: -1.137 local terms energy: -221.091423 where: bonds (distance) C4'-P energy: -38.976 bonds (distance) P-C4' energy: -42.040 flat angles C4'-P-C4' energy: -47.912 flat angles P-C4'-P energy: -32.811 tors. eta vs tors. theta energy: -59.353 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: 8 ===================================== Write number: 313 Temperature: 1.000000 Total energy: -627.324280 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -627.324280 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -627.324280 (E_RNA) where: Base-Base interactions energy: -431.257 where: short stacking energy: -171.004 Base-Backbone interact. energy: -0.747 local terms energy: -195.320460 where: bonds (distance) C4'-P energy: -35.553 bonds (distance) P-C4' energy: -38.436 flat angles C4'-P-C4' energy: -42.393 flat angles P-C4'-P energy: -28.687 tors. eta vs tors. theta energy: -50.251 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: 7 ===================================== Write number: 313 Temperature: 1.050000 Total energy: -658.983321 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -658.983321 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -658.983321 (E_RNA) where: Base-Base interactions energy: -445.157 where: short stacking energy: -188.071 Base-Backbone interact. energy: -0.332 local terms energy: -213.493529 where: bonds (distance) C4'-P energy: -36.985 bonds (distance) P-C4' energy: -35.600 flat angles C4'-P-C4' energy: -49.643 flat angles P-C4'-P energy: -34.834 tors. eta vs tors. theta energy: -56.431 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 313 Temperature: 1.100000 Total energy: -593.911435 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.911435 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.911435 (E_RNA) where: Base-Base interactions energy: -384.865 where: short stacking energy: -166.531 Base-Backbone interact. energy: -2.627 local terms energy: -206.420029 where: bonds (distance) C4'-P energy: -46.168 bonds (distance) P-C4' energy: -44.287 flat angles C4'-P-C4' energy: -41.008 flat angles P-C4'-P energy: -25.744 tors. eta vs tors. theta energy: -49.214 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 313 Temperature: 1.150000 Total energy: -539.084061 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.084061 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.084061 (E_RNA) where: Base-Base interactions energy: -361.178 where: short stacking energy: -146.661 Base-Backbone interact. energy: -0.546 local terms energy: -177.359198 where: bonds (distance) C4'-P energy: -39.594 bonds (distance) P-C4' energy: -31.620 flat angles C4'-P-C4' energy: -39.316 flat angles P-C4'-P energy: -29.209 tors. eta vs tors. theta energy: -37.620 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 313 Temperature: 1.200000 Total energy: -384.556327 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -384.556327 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -384.556327 (E_RNA) where: Base-Base interactions energy: -233.022 where: short stacking energy: -121.180 Base-Backbone interact. energy: 3.716 local terms energy: -155.251022 where: bonds (distance) C4'-P energy: -34.049 bonds (distance) P-C4' energy: -43.496 flat angles C4'-P-C4' energy: -37.724 flat angles P-C4'-P energy: -15.929 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: 8, replica: 6 ===================================== Write number: 313 Temperature: 1.250000 Total energy: -347.717114 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -347.717114 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -347.717114 (E_RNA) where: Base-Base interactions energy: -208.986 where: short stacking energy: -102.107 Base-Backbone interact. energy: -0.756 local terms energy: -137.975106 where: bonds (distance) C4'-P energy: -35.273 bonds (distance) P-C4' energy: -22.178 flat angles C4'-P-C4' energy: -38.078 flat angles P-C4'-P energy: -26.970 tors. eta vs tors. theta energy: -15.477 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: 9 ===================================== Write number: 313 Temperature: 1.300000 Total energy: -278.339986 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -278.339986 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -278.339986 (E_RNA) where: Base-Base interactions energy: -146.281 where: short stacking energy: -80.478 Base-Backbone interact. energy: -1.668 local terms energy: -130.390748 where: bonds (distance) C4'-P energy: -27.823 bonds (distance) P-C4' energy: -37.746 flat angles C4'-P-C4' energy: -34.219 flat angles P-C4'-P energy: -19.821 tors. eta vs tors. theta energy: -10.783 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: 10 ===================================== Write number: 313 Temperature: 1.350000 Total energy: -293.475014 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -293.475014 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -293.475014 (E_RNA) where: Base-Base interactions energy: -163.218 where: short stacking energy: -78.473 Base-Backbone interact. energy: 0.220 local terms energy: -130.477336 where: bonds (distance) C4'-P energy: -21.232 bonds (distance) P-C4' energy: -41.291 flat angles C4'-P-C4' energy: -34.134 flat angles P-C4'-P energy: -22.847 tors. eta vs tors. theta energy: -10.974 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 314 Temperature: 0.900000 Total energy: -694.526274 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -694.526274 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -694.526274 (E_RNA) where: Base-Base interactions energy: -473.015 where: short stacking energy: -180.790 Base-Backbone interact. energy: -1.043 local terms energy: -220.468217 where: bonds (distance) C4'-P energy: -43.593 bonds (distance) P-C4' energy: -42.861 flat angles C4'-P-C4' energy: -43.797 flat angles P-C4'-P energy: -32.626 tors. eta vs tors. theta energy: -57.592 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 314 Temperature: 0.950000 Total energy: -672.333773 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -672.333773 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -672.333773 (E_RNA) where: Base-Base interactions energy: -463.365 where: short stacking energy: -187.178 Base-Backbone interact. energy: 1.350 local terms energy: -210.318574 where: bonds (distance) C4'-P energy: -41.279 bonds (distance) P-C4' energy: -40.765 flat angles C4'-P-C4' energy: -44.023 flat angles P-C4'-P energy: -30.281 tors. eta vs tors. theta energy: -53.971 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: 7 ===================================== Write number: 314 Temperature: 1.000000 Total energy: -666.296830 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -666.296830 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -666.296830 (E_RNA) where: Base-Base interactions energy: -457.907 where: short stacking energy: -206.567 Base-Backbone interact. energy: -0.154 local terms energy: -208.236160 where: bonds (distance) C4'-P energy: -42.020 bonds (distance) P-C4' energy: -32.713 flat angles C4'-P-C4' energy: -44.920 flat angles P-C4'-P energy: -29.157 tors. eta vs tors. theta energy: -59.426 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 314 Temperature: 1.050000 Total energy: -587.878679 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.878679 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.878679 (E_RNA) where: Base-Base interactions energy: -405.354 where: short stacking energy: -162.393 Base-Backbone interact. energy: -0.149 local terms energy: -182.375808 where: bonds (distance) C4'-P energy: -40.409 bonds (distance) P-C4' energy: -35.421 flat angles C4'-P-C4' energy: -41.287 flat angles P-C4'-P energy: -20.484 tors. eta vs tors. theta energy: -44.774 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 314 Temperature: 1.100000 Total energy: -571.495770 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.495770 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.495770 (E_RNA) where: Base-Base interactions energy: -370.922 where: short stacking energy: -142.965 Base-Backbone interact. energy: -0.256 local terms energy: -200.317960 where: bonds (distance) C4'-P energy: -40.834 bonds (distance) P-C4' energy: -47.024 flat angles C4'-P-C4' energy: -38.709 flat angles P-C4'-P energy: -23.228 tors. eta vs tors. theta energy: -50.523 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 314 Temperature: 1.150000 Total energy: -538.096929 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.096929 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.096929 (E_RNA) where: Base-Base interactions energy: -373.271 where: short stacking energy: -162.036 Base-Backbone interact. energy: 1.388 local terms energy: -166.213173 where: bonds (distance) C4'-P energy: -29.122 bonds (distance) P-C4' energy: -35.962 flat angles C4'-P-C4' energy: -43.434 flat angles P-C4'-P energy: -19.764 tors. eta vs tors. theta energy: -37.931 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 314 Temperature: 1.200000 Total energy: -385.312790 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -385.312790 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -385.312790 (E_RNA) where: Base-Base interactions energy: -240.722 where: short stacking energy: -124.395 Base-Backbone interact. energy: -0.435 local terms energy: -144.155940 where: bonds (distance) C4'-P energy: -31.978 bonds (distance) P-C4' energy: -25.543 flat angles C4'-P-C4' energy: -35.200 flat angles P-C4'-P energy: -22.049 tors. eta vs tors. theta energy: -29.386 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 314 Temperature: 1.250000 Total energy: -356.072421 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -356.072421 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -356.072421 (E_RNA) where: Base-Base interactions energy: -216.195 where: short stacking energy: -104.069 Base-Backbone interact. energy: -0.635 local terms energy: -139.242261 where: bonds (distance) C4'-P energy: -32.537 bonds (distance) P-C4' energy: -38.828 flat angles C4'-P-C4' energy: -35.239 flat angles P-C4'-P energy: -17.565 tors. eta vs tors. theta energy: -15.074 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 314 Temperature: 1.300000 Total energy: -278.986074 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -278.986074 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -278.986074 (E_RNA) where: Base-Base interactions energy: -151.763 where: short stacking energy: -82.958 Base-Backbone interact. energy: -1.594 local terms energy: -125.629723 where: bonds (distance) C4'-P energy: -31.141 bonds (distance) P-C4' energy: -38.467 flat angles C4'-P-C4' energy: -31.788 flat angles P-C4'-P energy: -16.377 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: 10, replica: 10 ===================================== Write number: 314 Temperature: 1.350000 Total energy: -296.645653 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -296.645653 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -296.645653 (E_RNA) where: Base-Base interactions energy: -155.606 where: short stacking energy: -85.144 Base-Backbone interact. energy: -0.682 local terms energy: -140.357777 where: bonds (distance) C4'-P energy: -38.409 bonds (distance) P-C4' energy: -36.487 flat angles C4'-P-C4' energy: -34.115 flat angles P-C4'-P energy: -21.417 tors. eta vs tors. theta energy: -9.930 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: 3 ===================================== Write number: 315 Temperature: 0.900000 Total energy: -697.253272 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -697.253272 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -697.253272 (E_RNA) where: Base-Base interactions energy: -477.804 where: short stacking energy: -191.715 Base-Backbone interact. energy: -2.551 local terms energy: -216.898105 where: bonds (distance) C4'-P energy: -38.695 bonds (distance) P-C4' energy: -40.415 flat angles C4'-P-C4' energy: -47.052 flat angles P-C4'-P energy: -34.973 tors. eta vs tors. theta energy: -55.764 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: 4 ===================================== Write number: 315 Temperature: 0.950000 Total energy: -676.893518 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -676.893518 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -676.893518 (E_RNA) where: Base-Base interactions energy: -480.954 where: short stacking energy: -190.248 Base-Backbone interact. energy: 1.233 local terms energy: -197.171778 where: bonds (distance) C4'-P energy: -38.204 bonds (distance) P-C4' energy: -31.764 flat angles C4'-P-C4' energy: -48.820 flat angles P-C4'-P energy: -25.991 tors. eta vs tors. theta energy: -52.392 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 315 Temperature: 1.000000 Total energy: -651.591342 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -651.591342 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -651.591342 (E_RNA) where: Base-Base interactions energy: -447.675 where: short stacking energy: -188.252 Base-Backbone interact. energy: 0.736 local terms energy: -204.652323 where: bonds (distance) C4'-P energy: -37.349 bonds (distance) P-C4' energy: -41.117 flat angles C4'-P-C4' energy: -41.288 flat angles P-C4'-P energy: -32.485 tors. eta vs tors. theta energy: -52.413 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 315 Temperature: 1.050000 Total energy: -596.357297 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.357297 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.357297 (E_RNA) where: Base-Base interactions energy: -414.612 where: short stacking energy: -173.074 Base-Backbone interact. energy: 1.559 local terms energy: -183.303630 where: bonds (distance) C4'-P energy: -36.906 bonds (distance) P-C4' energy: -33.665 flat angles C4'-P-C4' energy: -39.214 flat angles P-C4'-P energy: -25.550 tors. eta vs tors. theta energy: -47.968 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: 2 ===================================== Write number: 315 Temperature: 1.100000 Total energy: -564.534861 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.534861 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.534861 (E_RNA) where: Base-Base interactions energy: -372.833 where: short stacking energy: -165.927 Base-Backbone interact. energy: -0.478 local terms energy: -191.224530 where: bonds (distance) C4'-P energy: -34.154 bonds (distance) P-C4' energy: -37.328 flat angles C4'-P-C4' energy: -45.979 flat angles P-C4'-P energy: -21.919 tors. eta vs tors. theta energy: -51.844 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 315 Temperature: 1.150000 Total energy: -545.303151 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.303151 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.303151 (E_RNA) where: Base-Base interactions energy: -371.822 where: short stacking energy: -152.500 Base-Backbone interact. energy: -0.919 local terms energy: -172.561347 where: bonds (distance) C4'-P energy: -35.370 bonds (distance) P-C4' energy: -36.254 flat angles C4'-P-C4' energy: -41.335 flat angles P-C4'-P energy: -27.556 tors. eta vs tors. theta energy: -32.047 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 315 Temperature: 1.200000 Total energy: -402.152056 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -402.152056 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -402.152056 (E_RNA) where: Base-Base interactions energy: -250.177 where: short stacking energy: -122.288 Base-Backbone interact. energy: 0.095 local terms energy: -152.069888 where: bonds (distance) C4'-P energy: -38.023 bonds (distance) P-C4' energy: -42.503 flat angles C4'-P-C4' energy: -33.597 flat angles P-C4'-P energy: -22.628 tors. eta vs tors. theta energy: -15.319 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: 9 ===================================== Write number: 315 Temperature: 1.250000 Total energy: -294.849731 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -294.849731 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -294.849731 (E_RNA) where: Base-Base interactions energy: -156.060 where: short stacking energy: -71.148 Base-Backbone interact. energy: -0.468 local terms energy: -138.320935 where: bonds (distance) C4'-P energy: -44.100 bonds (distance) P-C4' energy: -37.827 flat angles C4'-P-C4' energy: -36.388 flat angles P-C4'-P energy: -18.805 tors. eta vs tors. theta energy: -1.201 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 315 Temperature: 1.300000 Total energy: -363.543232 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -363.543232 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -363.543232 (E_RNA) where: Base-Base interactions energy: -215.313 where: short stacking energy: -99.736 Base-Backbone interact. energy: -0.710 local terms energy: -147.519543 where: bonds (distance) C4'-P energy: -32.246 bonds (distance) P-C4' energy: -34.768 flat angles C4'-P-C4' energy: -33.654 flat angles P-C4'-P energy: -31.179 tors. eta vs tors. theta energy: -15.672 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 315 Temperature: 1.350000 Total energy: -314.595473 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -314.595473 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -314.595473 (E_RNA) where: Base-Base interactions energy: -187.666 where: short stacking energy: -84.018 Base-Backbone interact. energy: -1.151 local terms energy: -125.778424 where: bonds (distance) C4'-P energy: -28.557 bonds (distance) P-C4' energy: -36.894 flat angles C4'-P-C4' energy: -36.438 flat angles P-C4'-P energy: -14.453 tors. eta vs tors. theta energy: -9.436 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 316 Temperature: 0.900000 Total energy: -691.351481 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -691.351481 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -691.351481 (E_RNA) where: Base-Base interactions energy: -478.115 where: short stacking energy: -193.865 Base-Backbone interact. energy: -0.152 local terms energy: -213.084840 where: bonds (distance) C4'-P energy: -40.283 bonds (distance) P-C4' energy: -42.667 flat angles C4'-P-C4' energy: -42.842 flat angles P-C4'-P energy: -36.856 tors. eta vs tors. theta energy: -50.437 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 316 Temperature: 0.950000 Total energy: -682.726193 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -682.726193 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -682.726193 (E_RNA) where: Base-Base interactions energy: -475.195 where: short stacking energy: -197.653 Base-Backbone interact. energy: 0.011 local terms energy: -207.542071 where: bonds (distance) C4'-P energy: -39.425 bonds (distance) P-C4' energy: -41.334 flat angles C4'-P-C4' energy: -41.787 flat angles P-C4'-P energy: -26.622 tors. eta vs tors. theta energy: -58.374 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 316 Temperature: 1.000000 Total energy: -647.824204 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -647.824204 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -647.824204 (E_RNA) where: Base-Base interactions energy: -439.384 where: short stacking energy: -191.871 Base-Backbone interact. energy: -0.660 local terms energy: -207.780291 where: bonds (distance) C4'-P energy: -38.613 bonds (distance) P-C4' energy: -42.089 flat angles C4'-P-C4' energy: -41.468 flat angles P-C4'-P energy: -23.312 tors. eta vs tors. theta energy: -62.298 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: 8 ===================================== Write number: 316 Temperature: 1.050000 Total energy: -570.757706 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.757706 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.757706 (E_RNA) where: Base-Base interactions energy: -388.389 where: short stacking energy: -160.443 Base-Backbone interact. energy: -0.120 local terms energy: -182.248757 where: bonds (distance) C4'-P energy: -41.419 bonds (distance) P-C4' energy: -33.342 flat angles C4'-P-C4' energy: -44.605 flat angles P-C4'-P energy: -24.386 tors. eta vs tors. theta energy: -38.498 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 316 Temperature: 1.100000 Total energy: -577.761692 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.761692 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.761692 (E_RNA) where: Base-Base interactions energy: -386.067 where: short stacking energy: -180.252 Base-Backbone interact. energy: -1.044 local terms energy: -190.651077 where: bonds (distance) C4'-P energy: -29.694 bonds (distance) P-C4' energy: -35.698 flat angles C4'-P-C4' energy: -41.430 flat angles P-C4'-P energy: -26.393 tors. eta vs tors. theta energy: -57.435 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 316 Temperature: 1.150000 Total energy: -535.270481 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.270481 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.270481 (E_RNA) where: Base-Base interactions energy: -375.810 where: short stacking energy: -145.701 Base-Backbone interact. energy: -1.781 local terms energy: -157.680006 where: bonds (distance) C4'-P energy: -33.992 bonds (distance) P-C4' energy: -30.473 flat angles C4'-P-C4' energy: -36.096 flat angles P-C4'-P energy: -24.412 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: 7, replica: 6 ===================================== Write number: 316 Temperature: 1.200000 Total energy: -386.561411 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -386.561411 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -386.561411 (E_RNA) where: Base-Base interactions energy: -233.807 where: short stacking energy: -105.560 Base-Backbone interact. energy: -1.224 local terms energy: -151.530417 where: bonds (distance) C4'-P energy: -38.266 bonds (distance) P-C4' energy: -39.050 flat angles C4'-P-C4' energy: -34.044 flat angles P-C4'-P energy: -19.464 tors. eta vs tors. theta energy: -20.707 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 316 Temperature: 1.250000 Total energy: -326.117663 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -326.117663 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -326.117663 (E_RNA) where: Base-Base interactions energy: -206.948 where: short stacking energy: -90.885 Base-Backbone interact. energy: -0.784 local terms energy: -118.385020 where: bonds (distance) C4'-P energy: -27.654 bonds (distance) P-C4' energy: -35.373 flat angles C4'-P-C4' energy: -33.961 flat angles P-C4'-P energy: -9.198 tors. eta vs tors. theta energy: -12.199 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 316 Temperature: 1.300000 Total energy: -353.842861 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -353.842861 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -353.842861 (E_RNA) where: Base-Base interactions energy: -216.623 where: short stacking energy: -109.762 Base-Backbone interact. energy: 0.861 local terms energy: -138.080567 where: bonds (distance) C4'-P energy: -38.415 bonds (distance) P-C4' energy: -29.047 flat angles C4'-P-C4' energy: -26.693 flat angles P-C4'-P energy: -20.119 tors. eta vs tors. theta energy: -23.806 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 316 Temperature: 1.350000 Total energy: -265.508742 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -265.508742 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -265.508742 (E_RNA) where: Base-Base interactions energy: -145.419 where: short stacking energy: -65.157 Base-Backbone interact. energy: 2.320 local terms energy: -122.409272 where: bonds (distance) C4'-P energy: -29.764 bonds (distance) P-C4' energy: -41.144 flat angles C4'-P-C4' energy: -33.796 flat angles P-C4'-P energy: -19.796 tors. eta vs tors. theta energy: 2.091 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: 3 ===================================== Write number: 317 Temperature: 0.900000 Total energy: -694.706079 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -694.706079 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -694.706079 (E_RNA) where: Base-Base interactions energy: -480.128 where: short stacking energy: -198.254 Base-Backbone interact. energy: -1.177 local terms energy: -213.400664 where: bonds (distance) C4'-P energy: -37.147 bonds (distance) P-C4' energy: -42.514 flat angles C4'-P-C4' energy: -45.361 flat angles P-C4'-P energy: -33.646 tors. eta vs tors. theta energy: -54.732 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: 7 ===================================== Write number: 317 Temperature: 0.950000 Total energy: -678.721275 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -678.721275 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -678.721275 (E_RNA) where: Base-Base interactions energy: -466.495 where: short stacking energy: -207.303 Base-Backbone interact. energy: -0.115 local terms energy: -212.111141 where: bonds (distance) C4'-P energy: -30.951 bonds (distance) P-C4' energy: -35.502 flat angles C4'-P-C4' energy: -45.745 flat angles P-C4'-P energy: -30.142 tors. eta vs tors. theta energy: -69.771 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: 3, replica: 4 ===================================== Write number: 317 Temperature: 1.000000 Total energy: -674.730361 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -674.730361 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -674.730361 (E_RNA) where: Base-Base interactions energy: -457.628 where: short stacking energy: -180.772 Base-Backbone interact. energy: -1.484 local terms energy: -215.618701 where: bonds (distance) C4'-P energy: -34.666 bonds (distance) P-C4' energy: -43.037 flat angles C4'-P-C4' energy: -49.140 flat angles P-C4'-P energy: -32.558 tors. eta vs tors. theta energy: -56.217 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 317 Temperature: 1.050000 Total energy: -585.993977 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.993977 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.993977 (E_RNA) where: Base-Base interactions energy: -380.926 where: short stacking energy: -178.763 Base-Backbone interact. energy: -0.408 local terms energy: -204.660426 where: bonds (distance) C4'-P energy: -33.116 bonds (distance) P-C4' energy: -37.367 flat angles C4'-P-C4' energy: -46.783 flat angles P-C4'-P energy: -29.040 tors. eta vs tors. theta energy: -58.354 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 317 Temperature: 1.100000 Total energy: -569.558209 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.558209 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.558209 (E_RNA) where: Base-Base interactions energy: -381.525 where: short stacking energy: -169.794 Base-Backbone interact. energy: 0.365 local terms energy: -188.398256 where: bonds (distance) C4'-P energy: -36.679 bonds (distance) P-C4' energy: -39.995 flat angles C4'-P-C4' energy: -39.844 flat angles P-C4'-P energy: -30.447 tors. eta vs tors. theta energy: -41.433 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: 1 ===================================== Write number: 317 Temperature: 1.150000 Total energy: -549.054148 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.054148 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.054148 (E_RNA) where: Base-Base interactions energy: -371.860 where: short stacking energy: -156.428 Base-Backbone interact. energy: -1.903 local terms energy: -175.291493 where: bonds (distance) C4'-P energy: -33.771 bonds (distance) P-C4' energy: -36.325 flat angles C4'-P-C4' energy: -42.202 flat angles P-C4'-P energy: -22.418 tors. eta vs tors. theta energy: -40.576 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 317 Temperature: 1.200000 Total energy: -448.290338 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -448.290338 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -448.290338 (E_RNA) where: Base-Base interactions energy: -286.220 where: short stacking energy: -134.260 Base-Backbone interact. energy: 5.136 local terms energy: -167.205528 where: bonds (distance) C4'-P energy: -27.638 bonds (distance) P-C4' energy: -45.043 flat angles C4'-P-C4' energy: -41.713 flat angles P-C4'-P energy: -17.079 tors. eta vs tors. theta energy: -35.733 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: 5 ===================================== Write number: 317 Temperature: 1.250000 Total energy: -406.292686 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -406.292686 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -406.292686 (E_RNA) where: Base-Base interactions energy: -261.133 where: short stacking energy: -125.485 Base-Backbone interact. energy: -0.480 local terms energy: -144.680129 where: bonds (distance) C4'-P energy: -34.948 bonds (distance) P-C4' energy: -30.572 flat angles C4'-P-C4' energy: -28.729 flat angles P-C4'-P energy: -21.218 tors. eta vs tors. theta energy: -29.214 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 317 Temperature: 1.300000 Total energy: -284.457817 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -284.457817 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -284.457817 (E_RNA) where: Base-Base interactions energy: -156.415 where: short stacking energy: -89.803 Base-Backbone interact. energy: 4.668 local terms energy: -132.710738 where: bonds (distance) C4'-P energy: -30.699 bonds (distance) P-C4' energy: -39.236 flat angles C4'-P-C4' energy: -34.571 flat angles P-C4'-P energy: -17.650 tors. eta vs tors. theta energy: -10.555 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 317 Temperature: 1.350000 Total energy: -287.215866 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -287.215866 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -287.215866 (E_RNA) where: Base-Base interactions energy: -162.508 where: short stacking energy: -84.343 Base-Backbone interact. energy: -2.550 local terms energy: -122.158121 where: bonds (distance) C4'-P energy: -28.155 bonds (distance) P-C4' energy: -27.933 flat angles C4'-P-C4' energy: -34.730 flat angles P-C4'-P energy: -18.983 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: 1, replica: 3 ===================================== Write number: 318 Temperature: 0.900000 Total energy: -697.768541 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -697.768541 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -697.768541 (E_RNA) where: Base-Base interactions energy: -482.837 where: short stacking energy: -197.418 Base-Backbone interact. energy: 1.162 local terms energy: -216.093209 where: bonds (distance) C4'-P energy: -38.684 bonds (distance) P-C4' energy: -40.580 flat angles C4'-P-C4' energy: -49.968 flat angles P-C4'-P energy: -26.195 tors. eta vs tors. theta energy: -60.666 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 318 Temperature: 0.950000 Total energy: -683.899861 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -683.899861 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -683.899861 (E_RNA) where: Base-Base interactions energy: -451.744 where: short stacking energy: -210.252 Base-Backbone interact. energy: -0.407 local terms energy: -231.747897 where: bonds (distance) C4'-P energy: -41.857 bonds (distance) P-C4' energy: -44.897 flat angles C4'-P-C4' energy: -50.906 flat angles P-C4'-P energy: -30.265 tors. eta vs tors. theta energy: -63.823 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: 4 ===================================== Write number: 318 Temperature: 1.000000 Total energy: -660.083240 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -660.083240 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -660.083240 (E_RNA) where: Base-Base interactions energy: -450.887 where: short stacking energy: -190.638 Base-Backbone interact. energy: -0.190 local terms energy: -209.006205 where: bonds (distance) C4'-P energy: -32.117 bonds (distance) P-C4' energy: -39.302 flat angles C4'-P-C4' energy: -39.581 flat angles P-C4'-P energy: -31.776 tors. eta vs tors. theta energy: -66.231 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 318 Temperature: 1.050000 Total energy: -600.600140 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.600140 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.600140 (E_RNA) where: Base-Base interactions energy: -393.343 where: short stacking energy: -190.943 Base-Backbone interact. energy: -0.008 local terms energy: -207.249594 where: bonds (distance) C4'-P energy: -39.539 bonds (distance) P-C4' energy: -46.088 flat angles C4'-P-C4' energy: -43.435 flat angles P-C4'-P energy: -17.440 tors. eta vs tors. theta energy: -60.748 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: 318 Temperature: 1.100000 Total energy: -584.327630 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.327630 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.327630 (E_RNA) where: Base-Base interactions energy: -391.737 where: short stacking energy: -180.484 Base-Backbone interact. energy: -0.913 local terms energy: -191.677904 where: bonds (distance) C4'-P energy: -28.276 bonds (distance) P-C4' energy: -37.162 flat angles C4'-P-C4' energy: -46.993 flat angles P-C4'-P energy: -24.407 tors. eta vs tors. theta energy: -54.839 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: 6, replica: 1 ===================================== Write number: 318 Temperature: 1.150000 Total energy: -580.215022 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.215022 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.215022 (E_RNA) where: Base-Base interactions energy: -401.415 where: short stacking energy: -170.845 Base-Backbone interact. energy: 0.183 local terms energy: -178.982880 where: bonds (distance) C4'-P energy: -36.335 bonds (distance) P-C4' energy: -39.046 flat angles C4'-P-C4' energy: -36.164 flat angles P-C4'-P energy: -26.109 tors. eta vs tors. theta energy: -41.329 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 318 Temperature: 1.200000 Total energy: -449.692998 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -449.692998 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -449.692998 (E_RNA) where: Base-Base interactions energy: -286.212 where: short stacking energy: -138.217 Base-Backbone interact. energy: -0.057 local terms energy: -163.424044 where: bonds (distance) C4'-P energy: -30.443 bonds (distance) P-C4' energy: -31.537 flat angles C4'-P-C4' energy: -41.226 flat angles P-C4'-P energy: -22.995 tors. eta vs tors. theta energy: -37.224 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 318 Temperature: 1.250000 Total energy: -403.522418 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -403.522418 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -403.522418 (E_RNA) where: Base-Base interactions energy: -255.162 where: short stacking energy: -118.837 Base-Backbone interact. energy: 0.938 local terms energy: -149.299189 where: bonds (distance) C4'-P energy: -37.244 bonds (distance) P-C4' energy: -33.535 flat angles C4'-P-C4' energy: -30.929 flat angles P-C4'-P energy: -27.925 tors. eta vs tors. theta energy: -19.667 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: 9 ===================================== Write number: 318 Temperature: 1.300000 Total energy: -314.263173 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -314.263173 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -314.263173 (E_RNA) where: Base-Base interactions energy: -179.876 where: short stacking energy: -108.403 Base-Backbone interact. energy: -0.441 local terms energy: -133.946082 where: bonds (distance) C4'-P energy: -23.235 bonds (distance) P-C4' energy: -32.453 flat angles C4'-P-C4' energy: -39.797 flat angles P-C4'-P energy: -22.187 tors. eta vs tors. theta energy: -16.275 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: 10, replica: 10 ===================================== Write number: 318 Temperature: 1.350000 Total energy: -294.669940 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -294.669940 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -294.669940 (E_RNA) where: Base-Base interactions energy: -166.031 where: short stacking energy: -81.076 Base-Backbone interact. energy: 0.510 local terms energy: -129.148243 where: bonds (distance) C4'-P energy: -34.266 bonds (distance) P-C4' energy: -37.397 flat angles C4'-P-C4' energy: -30.734 flat angles P-C4'-P energy: -21.044 tors. eta vs tors. theta energy: -5.707 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 319 Temperature: 0.900000 Total energy: -692.241439 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -692.241439 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -692.241439 (E_RNA) where: Base-Base interactions energy: -488.923 where: short stacking energy: -214.269 Base-Backbone interact. energy: -1.238 local terms energy: -202.080217 where: bonds (distance) C4'-P energy: -29.738 bonds (distance) P-C4' energy: -38.771 flat angles C4'-P-C4' energy: -40.698 flat angles P-C4'-P energy: -31.553 tors. eta vs tors. theta energy: -61.319 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: 7 ===================================== Write number: 319 Temperature: 0.950000 Total energy: -685.241840 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -685.241840 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -685.241840 (E_RNA) where: Base-Base interactions energy: -454.138 where: short stacking energy: -204.814 Base-Backbone interact. energy: 0.346 local terms energy: -231.449748 where: bonds (distance) C4'-P energy: -41.186 bonds (distance) P-C4' energy: -35.791 flat angles C4'-P-C4' energy: -51.510 flat angles P-C4'-P energy: -32.837 tors. eta vs tors. theta energy: -70.126 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 319 Temperature: 1.000000 Total energy: -664.273611 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -664.273611 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -664.273611 (E_RNA) where: Base-Base interactions energy: -464.136 where: short stacking energy: -171.445 Base-Backbone interact. energy: -0.709 local terms energy: -199.427842 where: bonds (distance) C4'-P energy: -38.997 bonds (distance) P-C4' energy: -36.046 flat angles C4'-P-C4' energy: -41.619 flat angles P-C4'-P energy: -31.758 tors. eta vs tors. theta energy: -51.009 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 319 Temperature: 1.050000 Total energy: -596.075230 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.075230 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.075230 (E_RNA) where: Base-Base interactions energy: -396.174 where: short stacking energy: -173.824 Base-Backbone interact. energy: -0.833 local terms energy: -199.068447 where: bonds (distance) C4'-P energy: -36.905 bonds (distance) P-C4' energy: -38.321 flat angles C4'-P-C4' energy: -43.278 flat angles P-C4'-P energy: -22.190 tors. eta vs tors. theta energy: -58.374 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 319 Temperature: 1.100000 Total energy: -568.592645 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.592645 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.592645 (E_RNA) where: Base-Base interactions energy: -394.813 where: short stacking energy: -170.219 Base-Backbone interact. energy: -0.203 local terms energy: -173.577195 where: bonds (distance) C4'-P energy: -36.923 bonds (distance) P-C4' energy: -27.881 flat angles C4'-P-C4' energy: -39.092 flat angles P-C4'-P energy: -21.720 tors. eta vs tors. theta energy: -47.961 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: 6, replica: 1 ===================================== Write number: 319 Temperature: 1.150000 Total energy: -568.003613 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.003613 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.003613 (E_RNA) where: Base-Base interactions energy: -381.096 where: short stacking energy: -160.244 Base-Backbone interact. energy: -0.450 local terms energy: -186.456713 where: bonds (distance) C4'-P energy: -37.255 bonds (distance) P-C4' energy: -36.557 flat angles C4'-P-C4' energy: -36.367 flat angles P-C4'-P energy: -30.895 tors. eta vs tors. theta energy: -45.384 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: 319 Temperature: 1.200000 Total energy: -472.802719 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -472.802719 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -472.802719 (E_RNA) where: Base-Base interactions energy: -288.701 where: short stacking energy: -127.298 Base-Backbone interact. energy: -0.672 local terms energy: -183.429943 where: bonds (distance) C4'-P energy: -41.966 bonds (distance) P-C4' energy: -42.846 flat angles C4'-P-C4' energy: -35.938 flat angles P-C4'-P energy: -31.074 tors. eta vs tors. theta energy: -31.606 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: 9 ===================================== Write number: 319 Temperature: 1.250000 Total energy: -328.593486 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -328.593486 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -328.593486 (E_RNA) where: Base-Base interactions energy: -191.790 where: short stacking energy: -81.439 Base-Backbone interact. energy: 2.995 local terms energy: -139.797629 where: bonds (distance) C4'-P energy: -32.231 bonds (distance) P-C4' energy: -33.293 flat angles C4'-P-C4' energy: -34.150 flat angles P-C4'-P energy: -26.613 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: 5 ===================================== Write number: 319 Temperature: 1.300000 Total energy: -385.359068 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -385.359068 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -385.359068 (E_RNA) where: Base-Base interactions energy: -237.218 where: short stacking energy: -115.748 Base-Backbone interact. energy: 2.429 local terms energy: -150.569906 where: bonds (distance) C4'-P energy: -29.056 bonds (distance) P-C4' energy: -38.556 flat angles C4'-P-C4' energy: -27.722 flat angles P-C4'-P energy: -24.253 tors. eta vs tors. theta energy: -30.983 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: 10 ===================================== Write number: 319 Temperature: 1.350000 Total energy: -298.041926 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -298.041926 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -298.041926 (E_RNA) where: Base-Base interactions energy: -166.422 where: short stacking energy: -84.689 Base-Backbone interact. energy: -0.162 local terms energy: -131.457150 where: bonds (distance) C4'-P energy: -29.152 bonds (distance) P-C4' energy: -38.165 flat angles C4'-P-C4' energy: -35.100 flat angles P-C4'-P energy: -17.059 tors. eta vs tors. theta energy: -11.980 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 320 Temperature: 0.900000 Total energy: -692.128909 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -692.128909 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -692.128909 (E_RNA) where: Base-Base interactions energy: -456.882 where: short stacking energy: -205.981 Base-Backbone interact. energy: -0.459 local terms energy: -234.787634 where: bonds (distance) C4'-P energy: -42.375 bonds (distance) P-C4' energy: -47.591 flat angles C4'-P-C4' energy: -43.268 flat angles P-C4'-P energy: -38.548 tors. eta vs tors. theta energy: -63.005 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: 2, replica: 3 ===================================== Write number: 320 Temperature: 0.950000 Total energy: -701.255732 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -701.255732 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -701.255732 (E_RNA) where: Base-Base interactions energy: -485.636 where: short stacking energy: -203.311 Base-Backbone interact. energy: -1.016 local terms energy: -214.604423 where: bonds (distance) C4'-P energy: -37.439 bonds (distance) P-C4' energy: -35.826 flat angles C4'-P-C4' energy: -50.214 flat angles P-C4'-P energy: -32.835 tors. eta vs tors. theta energy: -58.291 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 320 Temperature: 1.000000 Total energy: -675.771049 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -675.771049 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -675.771049 (E_RNA) where: Base-Base interactions energy: -463.130 where: short stacking energy: -185.469 Base-Backbone interact. energy: -0.187 local terms energy: -212.453937 where: bonds (distance) C4'-P energy: -40.666 bonds (distance) P-C4' energy: -44.262 flat angles C4'-P-C4' energy: -41.199 flat angles P-C4'-P energy: -26.427 tors. eta vs tors. theta energy: -59.900 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: 4, replica: 2 ===================================== Write number: 320 Temperature: 1.050000 Total energy: -595.167439 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.167439 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.167439 (E_RNA) where: Base-Base interactions energy: -381.175 where: short stacking energy: -170.894 Base-Backbone interact. energy: -0.190 local terms energy: -213.803227 where: bonds (distance) C4'-P energy: -37.123 bonds (distance) P-C4' energy: -45.807 flat angles C4'-P-C4' energy: -45.264 flat angles P-C4'-P energy: -27.690 tors. eta vs tors. theta energy: -57.920 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 320 Temperature: 1.100000 Total energy: -566.557510 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.557510 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.557510 (E_RNA) where: Base-Base interactions energy: -383.118 where: short stacking energy: -159.107 Base-Backbone interact. energy: -0.395 local terms energy: -183.044587 where: bonds (distance) C4'-P energy: -37.052 bonds (distance) P-C4' energy: -42.166 flat angles C4'-P-C4' energy: -42.151 flat angles P-C4'-P energy: -20.563 tors. eta vs tors. theta energy: -41.113 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 320 Temperature: 1.150000 Total energy: -572.553918 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.553918 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.553918 (E_RNA) where: Base-Base interactions energy: -397.915 where: short stacking energy: -161.404 Base-Backbone interact. energy: -0.304 local terms energy: -174.334696 where: bonds (distance) C4'-P energy: -34.175 bonds (distance) P-C4' energy: -41.222 flat angles C4'-P-C4' energy: -37.503 flat angles P-C4'-P energy: -23.896 tors. eta vs tors. theta energy: -37.538 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: 6 ===================================== Write number: 320 Temperature: 1.200000 Total energy: -471.116200 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -471.116200 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -471.116200 (E_RNA) where: Base-Base interactions energy: -297.598 where: short stacking energy: -114.561 Base-Backbone interact. energy: 2.540 local terms energy: -176.058255 where: bonds (distance) C4'-P energy: -45.066 bonds (distance) P-C4' energy: -36.524 flat angles C4'-P-C4' energy: -39.648 flat angles P-C4'-P energy: -29.102 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: 8, replica: 9 ===================================== Write number: 320 Temperature: 1.250000 Total energy: -327.285069 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -327.285069 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -327.285069 (E_RNA) where: Base-Base interactions energy: -182.838 where: short stacking energy: -103.897 Base-Backbone interact. energy: 0.849 local terms energy: -145.296594 where: bonds (distance) C4'-P energy: -41.049 bonds (distance) P-C4' energy: -34.004 flat angles C4'-P-C4' energy: -39.482 flat angles P-C4'-P energy: -18.379 tors. eta vs tors. theta energy: -12.383 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: 9, replica: 5 ===================================== Write number: 320 Temperature: 1.300000 Total energy: -382.707325 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -382.707325 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -382.707325 (E_RNA) where: Base-Base interactions energy: -234.157 where: short stacking energy: -114.981 Base-Backbone interact. energy: -0.090 local terms energy: -148.460089 where: bonds (distance) C4'-P energy: -39.241 bonds (distance) P-C4' energy: -37.264 flat angles C4'-P-C4' energy: -30.765 flat angles P-C4'-P energy: -16.822 tors. eta vs tors. theta energy: -24.367 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 320 Temperature: 1.350000 Total energy: -309.807326 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -309.807326 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -309.807326 (E_RNA) where: Base-Base interactions energy: -172.350 where: short stacking energy: -95.276 Base-Backbone interact. energy: 0.119 local terms energy: -137.575960 where: bonds (distance) C4'-P energy: -37.957 bonds (distance) P-C4' energy: -36.741 flat angles C4'-P-C4' energy: -26.199 flat angles P-C4'-P energy: -19.741 tors. eta vs tors. theta energy: -16.938 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: 1, replica: 7 ===================================== Write number: 321 Temperature: 0.900000 Total energy: -702.544213 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -702.544213 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -702.544213 (E_RNA) where: Base-Base interactions energy: -476.330 where: short stacking energy: -198.846 Base-Backbone interact. energy: -0.843 local terms energy: -225.371210 where: bonds (distance) C4'-P energy: -39.566 bonds (distance) P-C4' energy: -44.071 flat angles C4'-P-C4' energy: -46.145 flat angles P-C4'-P energy: -33.567 tors. eta vs tors. theta energy: -62.022 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 321 Temperature: 0.950000 Total energy: -687.484696 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -687.484696 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -687.484696 (E_RNA) where: Base-Base interactions energy: -480.317 where: short stacking energy: -185.864 Base-Backbone interact. energy: 0.394 local terms energy: -207.561211 where: bonds (distance) C4'-P energy: -38.141 bonds (distance) P-C4' energy: -42.834 flat angles C4'-P-C4' energy: -42.092 flat angles P-C4'-P energy: -29.599 tors. eta vs tors. theta energy: -54.896 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 321 Temperature: 1.000000 Total energy: -672.338888 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -672.338888 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -672.338888 (E_RNA) where: Base-Base interactions energy: -467.343 where: short stacking energy: -189.160 Base-Backbone interact. energy: -0.095 local terms energy: -204.900233 where: bonds (distance) C4'-P energy: -37.726 bonds (distance) P-C4' energy: -33.291 flat angles C4'-P-C4' energy: -42.849 flat angles P-C4'-P energy: -33.015 tors. eta vs tors. theta energy: -58.020 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: 4, replica: 2 ===================================== Write number: 321 Temperature: 1.050000 Total energy: -592.184686 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.184686 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.184686 (E_RNA) where: Base-Base interactions energy: -388.749 where: short stacking energy: -172.211 Base-Backbone interact. energy: -0.818 local terms energy: -202.617908 where: bonds (distance) C4'-P energy: -33.868 bonds (distance) P-C4' energy: -41.069 flat angles C4'-P-C4' energy: -46.437 flat angles P-C4'-P energy: -25.965 tors. eta vs tors. theta energy: -55.279 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 321 Temperature: 1.100000 Total energy: -591.419141 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.419141 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.419141 (E_RNA) where: Base-Base interactions energy: -394.235 where: short stacking energy: -159.865 Base-Backbone interact. energy: 0.235 local terms energy: -197.419201 where: bonds (distance) C4'-P energy: -39.266 bonds (distance) P-C4' energy: -43.146 flat angles C4'-P-C4' energy: -43.273 flat angles P-C4'-P energy: -31.461 tors. eta vs tors. theta energy: -40.274 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 321 Temperature: 1.150000 Total energy: -549.760514 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.760514 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.760514 (E_RNA) where: Base-Base interactions energy: -393.812 where: short stacking energy: -161.031 Base-Backbone interact. energy: -0.251 local terms energy: -155.697555 where: bonds (distance) C4'-P energy: -29.753 bonds (distance) P-C4' energy: -31.369 flat angles C4'-P-C4' energy: -35.614 flat angles P-C4'-P energy: -21.971 tors. eta vs tors. theta energy: -36.990 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: 7, replica: 6 ===================================== Write number: 321 Temperature: 1.200000 Total energy: -512.878109 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.878109 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.878109 (E_RNA) where: Base-Base interactions energy: -342.643 where: short stacking energy: -137.216 Base-Backbone interact. energy: -1.373 local terms energy: -168.862518 where: bonds (distance) C4'-P energy: -35.138 bonds (distance) P-C4' energy: -25.750 flat angles C4'-P-C4' energy: -37.783 flat angles P-C4'-P energy: -28.975 tors. eta vs tors. theta energy: -41.217 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: 5 ===================================== Write number: 321 Temperature: 1.250000 Total energy: -377.250907 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -377.250907 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -377.250907 (E_RNA) where: Base-Base interactions energy: -239.604 where: short stacking energy: -103.650 Base-Backbone interact. energy: -2.337 local terms energy: -135.309505 where: bonds (distance) C4'-P energy: -29.056 bonds (distance) P-C4' energy: -34.192 flat angles C4'-P-C4' energy: -30.133 flat angles P-C4'-P energy: -20.798 tors. eta vs tors. theta energy: -21.131 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 321 Temperature: 1.300000 Total energy: -294.576496 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -294.576496 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -294.576496 (E_RNA) where: Base-Base interactions energy: -171.499 where: short stacking energy: -97.984 Base-Backbone interact. energy: 3.496 local terms energy: -126.573562 where: bonds (distance) C4'-P energy: -25.940 bonds (distance) P-C4' energy: -39.341 flat angles C4'-P-C4' energy: -30.712 flat angles P-C4'-P energy: -18.417 tors. eta vs tors. theta energy: -12.163 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: 10, replica: 10 ===================================== Write number: 321 Temperature: 1.350000 Total energy: -286.394136 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -286.394136 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -286.394136 (E_RNA) where: Base-Base interactions energy: -152.406 where: short stacking energy: -81.077 Base-Backbone interact. energy: 1.132 local terms energy: -135.119907 where: bonds (distance) C4'-P energy: -45.551 bonds (distance) P-C4' energy: -34.824 flat angles C4'-P-C4' energy: -28.444 flat angles P-C4'-P energy: -12.060 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: 1, replica: 7 ===================================== Write number: 322 Temperature: 0.900000 Total energy: -706.623974 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -706.623974 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -706.623974 (E_RNA) where: Base-Base interactions energy: -483.571 where: short stacking energy: -205.200 Base-Backbone interact. energy: -1.306 local terms energy: -221.747409 where: bonds (distance) C4'-P energy: -38.956 bonds (distance) P-C4' energy: -40.541 flat angles C4'-P-C4' energy: -47.358 flat angles P-C4'-P energy: -32.008 tors. eta vs tors. theta energy: -62.884 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: 322 Temperature: 0.950000 Total energy: -676.603824 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -676.603824 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -676.603824 (E_RNA) where: Base-Base interactions energy: -472.932 where: short stacking energy: -201.008 Base-Backbone interact. energy: -0.676 local terms energy: -202.996270 where: bonds (distance) C4'-P energy: -30.396 bonds (distance) P-C4' energy: -38.091 flat angles C4'-P-C4' energy: -43.712 flat angles P-C4'-P energy: -29.761 tors. eta vs tors. theta energy: -61.036 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: 4 ===================================== Write number: 322 Temperature: 1.000000 Total energy: -673.762291 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -673.762291 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -673.762291 (E_RNA) where: Base-Base interactions energy: -450.867 where: short stacking energy: -187.487 Base-Backbone interact. energy: -1.573 local terms energy: -221.322399 where: bonds (distance) C4'-P energy: -43.643 bonds (distance) P-C4' energy: -39.046 flat angles C4'-P-C4' energy: -43.140 flat angles P-C4'-P energy: -30.721 tors. eta vs tors. theta energy: -64.773 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: 4, replica: 2 ===================================== Write number: 322 Temperature: 1.050000 Total energy: -582.684331 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.684331 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.684331 (E_RNA) where: Base-Base interactions energy: -390.299 where: short stacking energy: -172.013 Base-Backbone interact. energy: -0.273 local terms energy: -192.112555 where: bonds (distance) C4'-P energy: -33.821 bonds (distance) P-C4' energy: -33.910 flat angles C4'-P-C4' energy: -42.356 flat angles P-C4'-P energy: -30.326 tors. eta vs tors. theta energy: -51.699 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 322 Temperature: 1.100000 Total energy: -569.742741 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.742741 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.742741 (E_RNA) where: Base-Base interactions energy: -400.943 where: short stacking energy: -152.505 Base-Backbone interact. energy: 3.788 local terms energy: -172.587596 where: bonds (distance) C4'-P energy: -38.100 bonds (distance) P-C4' energy: -36.273 flat angles C4'-P-C4' energy: -39.674 flat angles P-C4'-P energy: -23.743 tors. eta vs tors. theta energy: -34.797 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: 1 ===================================== Write number: 322 Temperature: 1.150000 Total energy: -585.020444 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.020444 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.020444 (E_RNA) where: Base-Base interactions energy: -382.155 where: short stacking energy: -171.689 Base-Backbone interact. energy: -0.501 local terms energy: -202.363690 where: bonds (distance) C4'-P energy: -38.905 bonds (distance) P-C4' energy: -40.583 flat angles C4'-P-C4' energy: -48.851 flat angles P-C4'-P energy: -26.525 tors. eta vs tors. theta energy: -47.500 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 322 Temperature: 1.200000 Total energy: -477.575389 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -477.575389 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -477.575389 (E_RNA) where: Base-Base interactions energy: -321.550 where: short stacking energy: -133.539 Base-Backbone interact. energy: 0.230 local terms energy: -156.254994 where: bonds (distance) C4'-P energy: -29.115 bonds (distance) P-C4' energy: -41.189 flat angles C4'-P-C4' energy: -36.180 flat angles P-C4'-P energy: -20.812 tors. eta vs tors. theta energy: -28.959 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: 5 ===================================== Write number: 322 Temperature: 1.250000 Total energy: -393.464854 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -393.464854 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -393.464854 (E_RNA) where: Base-Base interactions energy: -246.654 where: short stacking energy: -112.213 Base-Backbone interact. energy: -0.613 local terms energy: -146.197988 where: bonds (distance) C4'-P energy: -25.761 bonds (distance) P-C4' energy: -28.249 flat angles C4'-P-C4' energy: -36.327 flat angles P-C4'-P energy: -32.882 tors. eta vs tors. theta energy: -22.980 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: 10 ===================================== Write number: 322 Temperature: 1.300000 Total energy: -293.868123 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -293.868123 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -293.868123 (E_RNA) where: Base-Base interactions energy: -158.664 where: short stacking energy: -76.221 Base-Backbone interact. energy: -0.727 local terms energy: -134.477789 where: bonds (distance) C4'-P energy: -28.855 bonds (distance) P-C4' energy: -37.321 flat angles C4'-P-C4' energy: -26.961 flat angles P-C4'-P energy: -24.473 tors. eta vs tors. theta energy: -16.868 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: 10, replica: 9 ===================================== Write number: 322 Temperature: 1.350000 Total energy: -291.668736 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -291.668736 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -291.668736 (E_RNA) where: Base-Base interactions energy: -167.870 where: short stacking energy: -92.468 Base-Backbone interact. energy: -0.311 local terms energy: -123.488144 where: bonds (distance) C4'-P energy: -34.710 bonds (distance) P-C4' energy: -35.024 flat angles C4'-P-C4' energy: -33.697 flat angles P-C4'-P energy: -12.197 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: 1, replica: 7 ===================================== Write number: 323 Temperature: 0.900000 Total energy: -685.546947 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -685.546947 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -685.546947 (E_RNA) where: Base-Base interactions energy: -465.619 where: short stacking energy: -195.801 Base-Backbone interact. energy: -0.102 local terms energy: -219.825888 where: bonds (distance) C4'-P energy: -36.541 bonds (distance) P-C4' energy: -43.639 flat angles C4'-P-C4' energy: -45.610 flat angles P-C4'-P energy: -29.436 tors. eta vs tors. theta energy: -64.600 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 323 Temperature: 0.950000 Total energy: -692.584710 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -692.584710 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -692.584710 (E_RNA) where: Base-Base interactions energy: -478.359 where: short stacking energy: -201.201 Base-Backbone interact. energy: 0.599 local terms energy: -214.824760 where: bonds (distance) C4'-P energy: -41.106 bonds (distance) P-C4' energy: -35.641 flat angles C4'-P-C4' energy: -47.966 flat angles P-C4'-P energy: -28.701 tors. eta vs tors. theta energy: -61.411 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: 323 Temperature: 1.000000 Total energy: -668.538210 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -668.538210 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -668.538210 (E_RNA) where: Base-Base interactions energy: -460.024 where: short stacking energy: -182.172 Base-Backbone interact. energy: -1.584 local terms energy: -206.929927 where: bonds (distance) C4'-P energy: -40.162 bonds (distance) P-C4' energy: -43.810 flat angles C4'-P-C4' energy: -42.674 flat angles P-C4'-P energy: -25.948 tors. eta vs tors. theta energy: -54.336 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 323 Temperature: 1.050000 Total energy: -593.195354 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.195354 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.195354 (E_RNA) where: Base-Base interactions energy: -393.333 where: short stacking energy: -190.880 Base-Backbone interact. energy: 1.903 local terms energy: -201.764931 where: bonds (distance) C4'-P energy: -32.522 bonds (distance) P-C4' energy: -33.751 flat angles C4'-P-C4' energy: -42.736 flat angles P-C4'-P energy: -31.707 tors. eta vs tors. theta energy: -61.050 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 323 Temperature: 1.100000 Total energy: -577.837892 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.837892 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.837892 (E_RNA) where: Base-Base interactions energy: -395.967 where: short stacking energy: -156.853 Base-Backbone interact. energy: 4.622 local terms energy: -186.493218 where: bonds (distance) C4'-P energy: -37.110 bonds (distance) P-C4' energy: -39.043 flat angles C4'-P-C4' energy: -38.626 flat angles P-C4'-P energy: -30.523 tors. eta vs tors. theta energy: -41.191 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 323 Temperature: 1.150000 Total energy: -537.989661 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.989661 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.989661 (E_RNA) where: Base-Base interactions energy: -359.541 where: short stacking energy: -149.462 Base-Backbone interact. energy: -0.762 local terms energy: -177.686436 where: bonds (distance) C4'-P energy: -38.703 bonds (distance) P-C4' energy: -35.436 flat angles C4'-P-C4' energy: -36.520 flat angles P-C4'-P energy: -24.708 tors. eta vs tors. theta energy: -42.320 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 323 Temperature: 1.200000 Total energy: -492.205562 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -492.205562 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -492.205562 (E_RNA) where: Base-Base interactions energy: -335.147 where: short stacking energy: -133.634 Base-Backbone interact. energy: -0.393 local terms energy: -156.665395 where: bonds (distance) C4'-P energy: -34.723 bonds (distance) P-C4' energy: -37.889 flat angles C4'-P-C4' energy: -38.764 flat angles P-C4'-P energy: -23.777 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: 8, replica: 10 ===================================== Write number: 323 Temperature: 1.250000 Total energy: -314.950167 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -314.950167 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -314.950167 (E_RNA) where: Base-Base interactions energy: -175.663 where: short stacking energy: -89.963 Base-Backbone interact. energy: 2.697 local terms energy: -141.984768 where: bonds (distance) C4'-P energy: -38.330 bonds (distance) P-C4' energy: -38.316 flat angles C4'-P-C4' energy: -39.887 flat angles P-C4'-P energy: -18.564 tors. eta vs tors. theta energy: -6.887 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: 9, replica: 5 ===================================== Write number: 323 Temperature: 1.300000 Total energy: -377.764797 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -377.764797 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -377.764797 (E_RNA) where: Base-Base interactions energy: -224.968 where: short stacking energy: -111.593 Base-Backbone interact. energy: 2.030 local terms energy: -154.826874 where: bonds (distance) C4'-P energy: -32.268 bonds (distance) P-C4' energy: -39.824 flat angles C4'-P-C4' energy: -40.231 flat angles P-C4'-P energy: -21.356 tors. eta vs tors. theta energy: -21.148 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 323 Temperature: 1.350000 Total energy: -271.152108 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -271.152108 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -271.152108 (E_RNA) where: Base-Base interactions energy: -134.455 where: short stacking energy: -65.497 Base-Backbone interact. energy: -0.144 local terms energy: -136.553105 where: bonds (distance) C4'-P energy: -31.302 bonds (distance) P-C4' energy: -40.267 flat angles C4'-P-C4' energy: -35.373 flat angles P-C4'-P energy: -27.177 tors. eta vs tors. theta energy: -2.433 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 324 Temperature: 0.900000 Total energy: -701.549399 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -701.549399 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -701.549399 (E_RNA) where: Base-Base interactions energy: -469.594 where: short stacking energy: -205.008 Base-Backbone interact. energy: -2.531 local terms energy: -229.424717 where: bonds (distance) C4'-P energy: -40.932 bonds (distance) P-C4' energy: -42.016 flat angles C4'-P-C4' energy: -46.444 flat angles P-C4'-P energy: -32.004 tors. eta vs tors. theta energy: -68.028 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: 4 ===================================== Write number: 324 Temperature: 0.950000 Total energy: -689.317094 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -689.317094 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -689.317094 (E_RNA) where: Base-Base interactions energy: -478.974 where: short stacking energy: -195.166 Base-Backbone interact. energy: -0.785 local terms energy: -209.558590 where: bonds (distance) C4'-P energy: -40.307 bonds (distance) P-C4' energy: -31.844 flat angles C4'-P-C4' energy: -46.316 flat angles P-C4'-P energy: -30.750 tors. eta vs tors. theta energy: -60.342 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 324 Temperature: 1.000000 Total energy: -623.961375 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -623.961375 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -623.961375 (E_RNA) where: Base-Base interactions energy: -408.276 where: short stacking energy: -178.687 Base-Backbone interact. energy: -0.516 local terms energy: -215.169766 where: bonds (distance) C4'-P energy: -41.016 bonds (distance) P-C4' energy: -38.597 flat angles C4'-P-C4' energy: -42.557 flat angles P-C4'-P energy: -27.369 tors. eta vs tors. theta energy: -65.631 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 324 Temperature: 1.050000 Total energy: -652.165568 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -652.165568 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -652.165568 (E_RNA) where: Base-Base interactions energy: -440.548 where: short stacking energy: -198.288 Base-Backbone interact. energy: -0.835 local terms energy: -210.782750 where: bonds (distance) C4'-P energy: -31.886 bonds (distance) P-C4' energy: -39.453 flat angles C4'-P-C4' energy: -46.344 flat angles P-C4'-P energy: -32.540 tors. eta vs tors. theta energy: -60.560 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 324 Temperature: 1.100000 Total energy: -573.578504 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.578504 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.578504 (E_RNA) where: Base-Base interactions energy: -392.857 where: short stacking energy: -155.973 Base-Backbone interact. energy: 0.179 local terms energy: -180.899954 where: bonds (distance) C4'-P energy: -30.960 bonds (distance) P-C4' energy: -46.082 flat angles C4'-P-C4' energy: -34.407 flat angles P-C4'-P energy: -29.833 tors. eta vs tors. theta energy: -39.618 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 324 Temperature: 1.150000 Total energy: -551.996074 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.996074 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.996074 (E_RNA) where: Base-Base interactions energy: -366.185 where: short stacking energy: -151.583 Base-Backbone interact. energy: -1.335 local terms energy: -184.476410 where: bonds (distance) C4'-P energy: -40.860 bonds (distance) P-C4' energy: -33.497 flat angles C4'-P-C4' energy: -43.137 flat angles P-C4'-P energy: -26.928 tors. eta vs tors. theta energy: -40.055 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: 7, replica: 6 ===================================== Write number: 324 Temperature: 1.200000 Total energy: -523.729644 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.729644 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.729644 (E_RNA) where: Base-Base interactions energy: -356.220 where: short stacking energy: -148.105 Base-Backbone interact. energy: -1.806 local terms energy: -165.703119 where: bonds (distance) C4'-P energy: -29.755 bonds (distance) P-C4' energy: -34.991 flat angles C4'-P-C4' energy: -38.154 flat angles P-C4'-P energy: -24.689 tors. eta vs tors. theta energy: -38.115 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: 10 ===================================== Write number: 324 Temperature: 1.250000 Total energy: -314.011574 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -314.011574 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -314.011574 (E_RNA) where: Base-Base interactions energy: -176.362 where: short stacking energy: -85.365 Base-Backbone interact. energy: -0.609 local terms energy: -137.040044 where: bonds (distance) C4'-P energy: -37.358 bonds (distance) P-C4' energy: -33.146 flat angles C4'-P-C4' energy: -38.603 flat angles P-C4'-P energy: -19.587 tors. eta vs tors. theta energy: -8.345 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: 9 ===================================== Write number: 324 Temperature: 1.300000 Total energy: -270.018756 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -270.018756 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -270.018756 (E_RNA) where: Base-Base interactions energy: -133.910 where: short stacking energy: -70.827 Base-Backbone interact. energy: -0.630 local terms energy: -135.477990 where: bonds (distance) C4'-P energy: -34.694 bonds (distance) P-C4' energy: -42.204 flat angles C4'-P-C4' energy: -35.034 flat angles P-C4'-P energy: -25.143 tors. eta vs tors. theta energy: 1.597 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 324 Temperature: 1.350000 Total energy: -326.951358 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -326.951358 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -326.951358 (E_RNA) where: Base-Base interactions energy: -187.247 where: short stacking energy: -84.301 Base-Backbone interact. energy: -0.421 local terms energy: -139.283738 where: bonds (distance) C4'-P energy: -39.543 bonds (distance) P-C4' energy: -33.316 flat angles C4'-P-C4' energy: -34.555 flat angles P-C4'-P energy: -19.442 tors. eta vs tors. theta energy: -12.428 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: 7 ===================================== Write number: 325 Temperature: 0.900000 Total energy: -688.142258 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -688.142258 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -688.142258 (E_RNA) where: Base-Base interactions energy: -469.399 where: short stacking energy: -196.803 Base-Backbone interact. energy: -1.651 local terms energy: -217.091622 where: bonds (distance) C4'-P energy: -36.398 bonds (distance) P-C4' energy: -41.100 flat angles C4'-P-C4' energy: -46.767 flat angles P-C4'-P energy: -31.123 tors. eta vs tors. theta energy: -61.705 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: 325 Temperature: 0.950000 Total energy: -675.770672 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -675.770672 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -675.770672 (E_RNA) where: Base-Base interactions energy: -465.001 where: short stacking energy: -185.081 Base-Backbone interact. energy: -1.288 local terms energy: -209.481584 where: bonds (distance) C4'-P energy: -40.377 bonds (distance) P-C4' energy: -38.029 flat angles C4'-P-C4' energy: -45.567 flat angles P-C4'-P energy: -29.314 tors. eta vs tors. theta energy: -56.194 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 325 Temperature: 1.000000 Total energy: -611.085190 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.085190 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.085190 (E_RNA) where: Base-Base interactions energy: -400.634 where: short stacking energy: -187.367 Base-Backbone interact. energy: -0.654 local terms energy: -209.796595 where: bonds (distance) C4'-P energy: -36.838 bonds (distance) P-C4' energy: -40.100 flat angles C4'-P-C4' energy: -40.870 flat angles P-C4'-P energy: -33.504 tors. eta vs tors. theta energy: -58.484 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 325 Temperature: 1.050000 Total energy: -596.626521 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.626521 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.626521 (E_RNA) where: Base-Base interactions energy: -400.120 where: short stacking energy: -167.840 Base-Backbone interact. energy: -0.254 local terms energy: -196.252413 where: bonds (distance) C4'-P energy: -40.457 bonds (distance) P-C4' energy: -40.047 flat angles C4'-P-C4' energy: -39.020 flat angles P-C4'-P energy: -30.616 tors. eta vs tors. theta energy: -46.112 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 325 Temperature: 1.100000 Total energy: -636.190842 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -636.190842 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -636.190842 (E_RNA) where: Base-Base interactions energy: -433.518 where: short stacking energy: -174.957 Base-Backbone interact. energy: -0.131 local terms energy: -202.542116 where: bonds (distance) C4'-P energy: -38.512 bonds (distance) P-C4' energy: -37.410 flat angles C4'-P-C4' energy: -41.083 flat angles P-C4'-P energy: -27.801 tors. eta vs tors. theta energy: -57.736 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: 1 ===================================== Write number: 325 Temperature: 1.150000 Total energy: -561.604328 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.604328 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.604328 (E_RNA) where: Base-Base interactions energy: -386.424 where: short stacking energy: -154.425 Base-Backbone interact. energy: -0.668 local terms energy: -174.512935 where: bonds (distance) C4'-P energy: -35.184 bonds (distance) P-C4' energy: -36.052 flat angles C4'-P-C4' energy: -37.125 flat angles P-C4'-P energy: -31.263 tors. eta vs tors. theta energy: -34.890 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 325 Temperature: 1.200000 Total energy: -530.062573 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.062573 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.062573 (E_RNA) where: Base-Base interactions energy: -360.795 where: short stacking energy: -149.737 Base-Backbone interact. energy: -0.323 local terms energy: -168.945119 where: bonds (distance) C4'-P energy: -33.440 bonds (distance) P-C4' energy: -29.211 flat angles C4'-P-C4' energy: -37.936 flat angles P-C4'-P energy: -28.497 tors. eta vs tors. theta energy: -39.861 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 325 Temperature: 1.250000 Total energy: -310.029665 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -310.029665 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -310.029665 (E_RNA) where: Base-Base interactions energy: -181.743 where: short stacking energy: -101.048 Base-Backbone interact. energy: 3.046 local terms energy: -131.332125 where: bonds (distance) C4'-P energy: -36.293 bonds (distance) P-C4' energy: -29.667 flat angles C4'-P-C4' energy: -32.505 flat angles P-C4'-P energy: -20.527 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: 9, replica: 9 ===================================== Write number: 325 Temperature: 1.300000 Total energy: -289.468443 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -289.468443 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -289.468443 (E_RNA) where: Base-Base interactions energy: -164.934 where: short stacking energy: -95.837 Base-Backbone interact. energy: 1.112 local terms energy: -125.646052 where: bonds (distance) C4'-P energy: -34.190 bonds (distance) P-C4' energy: -36.990 flat angles C4'-P-C4' energy: -28.731 flat angles P-C4'-P energy: -15.704 tors. eta vs tors. theta energy: -10.031 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: 10, replica: 5 ===================================== Write number: 325 Temperature: 1.350000 Total energy: -316.052192 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -316.052192 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -316.052192 (E_RNA) where: Base-Base interactions energy: -190.746 where: short stacking energy: -91.712 Base-Backbone interact. energy: -0.678 local terms energy: -124.629106 where: bonds (distance) C4'-P energy: -29.138 bonds (distance) P-C4' energy: -38.004 flat angles C4'-P-C4' energy: -33.463 flat angles P-C4'-P energy: -19.441 tors. eta vs tors. theta energy: -4.583 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 326 Temperature: 0.900000 Total energy: -695.417293 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -695.417293 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -695.417293 (E_RNA) where: Base-Base interactions energy: -473.232 where: short stacking energy: -188.274 Base-Backbone interact. energy: -0.409 local terms energy: -221.775872 where: bonds (distance) C4'-P energy: -42.298 bonds (distance) P-C4' energy: -44.417 flat angles C4'-P-C4' energy: -45.905 flat angles P-C4'-P energy: -29.245 tors. eta vs tors. theta energy: -59.912 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 326 Temperature: 0.950000 Total energy: -684.999477 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -684.999477 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -684.999477 (E_RNA) where: Base-Base interactions energy: -468.238 where: short stacking energy: -198.518 Base-Backbone interact. energy: -0.085 local terms energy: -216.676517 where: bonds (distance) C4'-P energy: -39.467 bonds (distance) P-C4' energy: -42.852 flat angles C4'-P-C4' energy: -48.734 flat angles P-C4'-P energy: -29.476 tors. eta vs tors. theta energy: -56.148 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: 8 ===================================== Write number: 326 Temperature: 1.000000 Total energy: -617.797709 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -617.797709 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -617.797709 (E_RNA) where: Base-Base interactions energy: -424.180 where: short stacking energy: -167.982 Base-Backbone interact. energy: -1.662 local terms energy: -191.955756 where: bonds (distance) C4'-P energy: -41.145 bonds (distance) P-C4' energy: -37.750 flat angles C4'-P-C4' energy: -36.146 flat angles P-C4'-P energy: -25.448 tors. eta vs tors. theta energy: -51.467 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 326 Temperature: 1.050000 Total energy: -582.569858 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.569858 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.569858 (E_RNA) where: Base-Base interactions energy: -378.586 where: short stacking energy: -182.463 Base-Backbone interact. energy: -0.257 local terms energy: -203.726922 where: bonds (distance) C4'-P energy: -35.070 bonds (distance) P-C4' energy: -32.835 flat angles C4'-P-C4' energy: -48.406 flat angles P-C4'-P energy: -27.057 tors. eta vs tors. theta energy: -60.359 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: 5, replica: 3 ===================================== Write number: 326 Temperature: 1.100000 Total energy: -612.191084 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -612.191084 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.191084 (E_RNA) where: Base-Base interactions energy: -430.023 where: short stacking energy: -187.694 Base-Backbone interact. energy: -0.610 local terms energy: -181.558618 where: bonds (distance) C4'-P energy: -35.553 bonds (distance) P-C4' energy: -30.741 flat angles C4'-P-C4' energy: -38.919 flat angles P-C4'-P energy: -21.048 tors. eta vs tors. theta energy: -55.298 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: 1 ===================================== Write number: 326 Temperature: 1.150000 Total energy: -567.129815 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.129815 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.129815 (E_RNA) where: Base-Base interactions energy: -381.047 where: short stacking energy: -147.356 Base-Backbone interact. energy: -0.662 local terms energy: -185.420770 where: bonds (distance) C4'-P energy: -44.060 bonds (distance) P-C4' energy: -37.478 flat angles C4'-P-C4' energy: -38.219 flat angles P-C4'-P energy: -25.203 tors. eta vs tors. theta energy: -40.461 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: 6 ===================================== Write number: 326 Temperature: 1.200000 Total energy: -476.265317 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -476.265317 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -476.265317 (E_RNA) where: Base-Base interactions energy: -304.932 where: short stacking energy: -145.987 Base-Backbone interact. energy: -0.205 local terms energy: -171.128300 where: bonds (distance) C4'-P energy: -32.594 bonds (distance) P-C4' energy: -38.212 flat angles C4'-P-C4' energy: -38.698 flat angles P-C4'-P energy: -26.132 tors. eta vs tors. theta energy: -35.492 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 326 Temperature: 1.250000 Total energy: -347.543155 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -347.543155 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -347.543155 (E_RNA) where: Base-Base interactions energy: -204.987 where: short stacking energy: -113.691 Base-Backbone interact. energy: 0.394 local terms energy: -142.950236 where: bonds (distance) C4'-P energy: -30.801 bonds (distance) P-C4' energy: -36.566 flat angles C4'-P-C4' energy: -35.514 flat angles P-C4'-P energy: -19.904 tors. eta vs tors. theta energy: -20.165 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: 9 ===================================== Write number: 326 Temperature: 1.300000 Total energy: -288.220797 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -288.220797 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -288.220797 (E_RNA) where: Base-Base interactions energy: -156.943 where: short stacking energy: -83.619 Base-Backbone interact. energy: -0.875 local terms energy: -130.402677 where: bonds (distance) C4'-P energy: -35.308 bonds (distance) P-C4' energy: -29.317 flat angles C4'-P-C4' energy: -35.477 flat angles P-C4'-P energy: -21.786 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: 5 ===================================== Write number: 326 Temperature: 1.350000 Total energy: -257.335252 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -257.335252 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -257.335252 (E_RNA) where: Base-Base interactions energy: -170.205 where: short stacking energy: -88.949 Base-Backbone interact. energy: 2.345 local terms energy: -89.474488 where: bonds (distance) C4'-P energy: -30.613 bonds (distance) P-C4' energy: -22.090 flat angles C4'-P-C4' energy: -22.051 flat angles P-C4'-P energy: -17.899 tors. eta vs tors. theta energy: 3.178 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 327 Temperature: 0.900000 Total energy: -697.636859 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -697.636859 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -697.636859 (E_RNA) where: Base-Base interactions energy: -470.338 where: short stacking energy: -188.931 Base-Backbone interact. energy: -1.038 local terms energy: -226.260355 where: bonds (distance) C4'-P energy: -40.661 bonds (distance) P-C4' energy: -42.698 flat angles C4'-P-C4' energy: -45.154 flat angles P-C4'-P energy: -34.349 tors. eta vs tors. theta energy: -63.398 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 327 Temperature: 0.950000 Total energy: -686.840479 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -686.840479 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -686.840479 (E_RNA) where: Base-Base interactions energy: -471.088 where: short stacking energy: -185.276 Base-Backbone interact. energy: -0.224 local terms energy: -215.528285 where: bonds (distance) C4'-P energy: -38.621 bonds (distance) P-C4' energy: -42.805 flat angles C4'-P-C4' energy: -44.140 flat angles P-C4'-P energy: -30.172 tors. eta vs tors. theta energy: -59.790 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: 8 ===================================== Write number: 327 Temperature: 1.000000 Total energy: -637.492017 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -637.492017 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -637.492017 (E_RNA) where: Base-Base interactions energy: -442.154 where: short stacking energy: -193.715 Base-Backbone interact. energy: -1.791 local terms energy: -193.547296 where: bonds (distance) C4'-P energy: -33.027 bonds (distance) P-C4' energy: -41.749 flat angles C4'-P-C4' energy: -42.971 flat angles P-C4'-P energy: -26.306 tors. eta vs tors. theta energy: -49.494 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 327 Temperature: 1.050000 Total energy: -649.399037 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -649.399037 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -649.399037 (E_RNA) where: Base-Base interactions energy: -437.920 where: short stacking energy: -186.440 Base-Backbone interact. energy: -0.300 local terms energy: -211.178413 where: bonds (distance) C4'-P energy: -34.129 bonds (distance) P-C4' energy: -44.782 flat angles C4'-P-C4' energy: -49.076 flat angles P-C4'-P energy: -25.998 tors. eta vs tors. theta energy: -57.193 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: 2 ===================================== Write number: 327 Temperature: 1.100000 Total energy: -567.108797 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.108797 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.108797 (E_RNA) where: Base-Base interactions energy: -355.292 where: short stacking energy: -160.251 Base-Backbone interact. energy: -0.737 local terms energy: -211.079108 where: bonds (distance) C4'-P energy: -39.584 bonds (distance) P-C4' energy: -41.450 flat angles C4'-P-C4' energy: -43.328 flat angles P-C4'-P energy: -31.762 tors. eta vs tors. theta energy: -54.955 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 327 Temperature: 1.150000 Total energy: -569.027081 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.027081 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.027081 (E_RNA) where: Base-Base interactions energy: -385.704 where: short stacking energy: -174.154 Base-Backbone interact. energy: -0.685 local terms energy: -182.638440 where: bonds (distance) C4'-P energy: -36.934 bonds (distance) P-C4' energy: -37.922 flat angles C4'-P-C4' energy: -34.029 flat angles P-C4'-P energy: -25.691 tors. eta vs tors. theta energy: -48.062 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: 6 ===================================== Write number: 327 Temperature: 1.200000 Total energy: -503.810638 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -503.810638 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.810638 (E_RNA) where: Base-Base interactions energy: -337.960 where: short stacking energy: -140.827 Base-Backbone interact. energy: 0.480 local terms energy: -166.330962 where: bonds (distance) C4'-P energy: -37.345 bonds (distance) P-C4' energy: -33.970 flat angles C4'-P-C4' energy: -36.867 flat angles P-C4'-P energy: -22.140 tors. eta vs tors. theta energy: -36.009 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: 8, replica: 9 ===================================== Write number: 327 Temperature: 1.250000 Total energy: -331.403218 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -331.403218 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -331.403218 (E_RNA) where: Base-Base interactions energy: -187.545 where: short stacking energy: -94.245 Base-Backbone interact. energy: -2.100 local terms energy: -141.758030 where: bonds (distance) C4'-P energy: -35.213 bonds (distance) P-C4' energy: -35.841 flat angles C4'-P-C4' energy: -27.207 flat angles P-C4'-P energy: -23.744 tors. eta vs tors. theta energy: -19.754 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: 10 ===================================== Write number: 327 Temperature: 1.300000 Total energy: -301.433920 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -301.433920 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -301.433920 (E_RNA) where: Base-Base interactions energy: -181.132 where: short stacking energy: -103.702 Base-Backbone interact. energy: -0.477 local terms energy: -119.824704 where: bonds (distance) C4'-P energy: -25.903 bonds (distance) P-C4' energy: -30.832 flat angles C4'-P-C4' energy: -29.121 flat angles P-C4'-P energy: -22.946 tors. eta vs tors. theta energy: -11.023 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 327 Temperature: 1.350000 Total energy: -320.013224 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -320.013224 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -320.013224 (E_RNA) where: Base-Base interactions energy: -189.749 where: short stacking energy: -94.431 Base-Backbone interact. energy: 0.123 local terms energy: -130.386845 where: bonds (distance) C4'-P energy: -33.044 bonds (distance) P-C4' energy: -35.809 flat angles C4'-P-C4' energy: -32.162 flat angles P-C4'-P energy: -13.787 tors. eta vs tors. theta energy: -15.586 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: 1, replica: 4 ===================================== Write number: 328 Temperature: 0.900000 Total energy: -700.734807 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -700.734807 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -700.734807 (E_RNA) where: Base-Base interactions energy: -486.300 where: short stacking energy: -194.567 Base-Backbone interact. energy: -1.085 local terms energy: -213.349503 where: bonds (distance) C4'-P energy: -36.845 bonds (distance) P-C4' energy: -43.740 flat angles C4'-P-C4' energy: -48.649 flat angles P-C4'-P energy: -23.189 tors. eta vs tors. theta energy: -60.926 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 328 Temperature: 0.950000 Total energy: -687.353328 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -687.353328 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -687.353328 (E_RNA) where: Base-Base interactions energy: -478.113 where: short stacking energy: -207.476 Base-Backbone interact. energy: -0.341 local terms energy: -208.899389 where: bonds (distance) C4'-P energy: -42.116 bonds (distance) P-C4' energy: -31.835 flat angles C4'-P-C4' energy: -45.741 flat angles P-C4'-P energy: -25.254 tors. eta vs tors. theta energy: -63.952 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: 3, replica: 3 ===================================== Write number: 328 Temperature: 1.000000 Total energy: -682.957705 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -682.957705 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -682.957705 (E_RNA) where: Base-Base interactions energy: -474.269 where: short stacking energy: -201.633 Base-Backbone interact. energy: -1.018 local terms energy: -207.670829 where: bonds (distance) C4'-P energy: -39.937 bonds (distance) P-C4' energy: -43.051 flat angles C4'-P-C4' energy: -40.640 flat angles P-C4'-P energy: -22.836 tors. eta vs tors. theta energy: -61.207 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: 8 ===================================== Write number: 328 Temperature: 1.050000 Total energy: -611.406034 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.406034 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.406034 (E_RNA) where: Base-Base interactions energy: -420.533 where: short stacking energy: -171.835 Base-Backbone interact. energy: 1.687 local terms energy: -192.560175 where: bonds (distance) C4'-P energy: -37.400 bonds (distance) P-C4' energy: -35.003 flat angles C4'-P-C4' energy: -38.799 flat angles P-C4'-P energy: -31.129 tors. eta vs tors. theta energy: -50.230 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: 1 ===================================== Write number: 328 Temperature: 1.100000 Total energy: -574.426637 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.426637 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.426637 (E_RNA) where: Base-Base interactions energy: -386.940 where: short stacking energy: -170.790 Base-Backbone interact. energy: -0.324 local terms energy: -187.163313 where: bonds (distance) C4'-P energy: -40.526 bonds (distance) P-C4' energy: -38.667 flat angles C4'-P-C4' energy: -47.532 flat angles P-C4'-P energy: -25.988 tors. eta vs tors. theta energy: -34.450 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 328 Temperature: 1.150000 Total energy: -542.472504 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.472504 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.472504 (E_RNA) where: Base-Base interactions energy: -350.314 where: short stacking energy: -150.392 Base-Backbone interact. energy: 0.324 local terms energy: -192.482490 where: bonds (distance) C4'-P energy: -29.574 bonds (distance) P-C4' energy: -40.297 flat angles C4'-P-C4' energy: -42.561 flat angles P-C4'-P energy: -26.896 tors. eta vs tors. theta energy: -53.155 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 328 Temperature: 1.200000 Total energy: -479.873259 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -479.873259 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -479.873259 (E_RNA) where: Base-Base interactions energy: -305.606 where: short stacking energy: -141.541 Base-Backbone interact. energy: -0.700 local terms energy: -173.567216 where: bonds (distance) C4'-P energy: -33.954 bonds (distance) P-C4' energy: -39.769 flat angles C4'-P-C4' energy: -38.502 flat angles P-C4'-P energy: -18.767 tors. eta vs tors. theta energy: -42.576 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 328 Temperature: 1.250000 Total energy: -374.353317 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -374.353317 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -374.353317 (E_RNA) where: Base-Base interactions energy: -216.885 where: short stacking energy: -91.124 Base-Backbone interact. energy: -0.466 local terms energy: -157.002305 where: bonds (distance) C4'-P energy: -32.594 bonds (distance) P-C4' energy: -47.173 flat angles C4'-P-C4' energy: -37.878 flat angles P-C4'-P energy: -21.584 tors. eta vs tors. theta energy: -17.772 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: 5 ===================================== Write number: 328 Temperature: 1.300000 Total energy: -339.472275 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -339.472275 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -339.472275 (E_RNA) where: Base-Base interactions energy: -200.502 where: short stacking energy: -93.090 Base-Backbone interact. energy: -0.209 local terms energy: -138.761598 where: bonds (distance) C4'-P energy: -29.842 bonds (distance) P-C4' energy: -34.533 flat angles C4'-P-C4' energy: -34.827 flat angles P-C4'-P energy: -18.532 tors. eta vs tors. theta energy: -21.028 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 328 Temperature: 1.350000 Total energy: -287.252702 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -287.252702 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -287.252702 (E_RNA) where: Base-Base interactions energy: -168.056 where: short stacking energy: -76.983 Base-Backbone interact. energy: -0.792 local terms energy: -118.404971 where: bonds (distance) C4'-P energy: -45.772 bonds (distance) P-C4' energy: -31.339 flat angles C4'-P-C4' energy: -29.837 flat angles P-C4'-P energy: -12.654 tors. eta vs tors. theta energy: 1.197 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: 4 ===================================== Write number: 329 Temperature: 0.900000 Total energy: -707.046148 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -707.046148 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -707.046148 (E_RNA) where: Base-Base interactions energy: -473.821 where: short stacking energy: -206.141 Base-Backbone interact. energy: -1.596 local terms energy: -231.629162 where: bonds (distance) C4'-P energy: -41.097 bonds (distance) P-C4' energy: -42.945 flat angles C4'-P-C4' energy: -45.406 flat angles P-C4'-P energy: -38.003 tors. eta vs tors. theta energy: -64.179 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 329 Temperature: 0.950000 Total energy: -685.251686 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -685.251686 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -685.251686 (E_RNA) where: Base-Base interactions energy: -472.703 where: short stacking energy: -201.529 Base-Backbone interact. energy: -1.369 local terms energy: -211.179389 where: bonds (distance) C4'-P energy: -33.651 bonds (distance) P-C4' energy: -37.260 flat angles C4'-P-C4' energy: -48.005 flat angles P-C4'-P energy: -30.486 tors. eta vs tors. theta energy: -61.777 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 329 Temperature: 1.000000 Total energy: -656.445974 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -656.445974 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -656.445974 (E_RNA) where: Base-Base interactions energy: -442.605 where: short stacking energy: -197.428 Base-Backbone interact. energy: -0.298 local terms energy: -213.543107 where: bonds (distance) C4'-P energy: -37.247 bonds (distance) P-C4' energy: -41.396 flat angles C4'-P-C4' energy: -48.129 flat angles P-C4'-P energy: -27.505 tors. eta vs tors. theta energy: -59.266 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 329 Temperature: 1.050000 Total energy: -599.399630 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.399630 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.399630 (E_RNA) where: Base-Base interactions energy: -409.586 where: short stacking energy: -163.325 Base-Backbone interact. energy: -1.037 local terms energy: -188.777166 where: bonds (distance) C4'-P energy: -35.857 bonds (distance) P-C4' energy: -33.563 flat angles C4'-P-C4' energy: -40.196 flat angles P-C4'-P energy: -29.471 tors. eta vs tors. theta energy: -49.690 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 329 Temperature: 1.100000 Total energy: -554.755274 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.755274 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.755274 (E_RNA) where: Base-Base interactions energy: -383.283 where: short stacking energy: -158.382 Base-Backbone interact. energy: -1.721 local terms energy: -169.751344 where: bonds (distance) C4'-P energy: -28.615 bonds (distance) P-C4' energy: -40.476 flat angles C4'-P-C4' energy: -38.776 flat angles P-C4'-P energy: -21.318 tors. eta vs tors. theta energy: -40.567 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 329 Temperature: 1.150000 Total energy: -498.227052 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -498.227052 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.227052 (E_RNA) where: Base-Base interactions energy: -320.222 where: short stacking energy: -150.989 Base-Backbone interact. energy: -2.082 local terms energy: -175.923574 where: bonds (distance) C4'-P energy: -30.199 bonds (distance) P-C4' energy: -46.983 flat angles C4'-P-C4' energy: -43.232 flat angles P-C4'-P energy: -25.866 tors. eta vs tors. theta energy: -29.643 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 329 Temperature: 1.200000 Total energy: -521.171001 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.171001 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.171001 (E_RNA) where: Base-Base interactions energy: -346.266 where: short stacking energy: -156.768 Base-Backbone interact. energy: 2.158 local terms energy: -177.063363 where: bonds (distance) C4'-P energy: -27.985 bonds (distance) P-C4' energy: -44.333 flat angles C4'-P-C4' energy: -39.028 flat angles P-C4'-P energy: -19.606 tors. eta vs tors. theta energy: -46.112 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 329 Temperature: 1.250000 Total energy: -362.343927 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -362.343927 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -362.343927 (E_RNA) where: Base-Base interactions energy: -212.723 where: short stacking energy: -85.765 Base-Backbone interact. energy: 0.959 local terms energy: -150.580721 where: bonds (distance) C4'-P energy: -39.932 bonds (distance) P-C4' energy: -42.223 flat angles C4'-P-C4' energy: -31.147 flat angles P-C4'-P energy: -24.045 tors. eta vs tors. theta energy: -13.233 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: 9 ===================================== Write number: 329 Temperature: 1.300000 Total energy: -328.727625 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -328.727625 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -328.727625 (E_RNA) where: Base-Base interactions energy: -189.027 where: short stacking energy: -94.881 Base-Backbone interact. energy: 0.599 local terms energy: -140.299345 where: bonds (distance) C4'-P energy: -29.259 bonds (distance) P-C4' energy: -39.118 flat angles C4'-P-C4' energy: -34.257 flat angles P-C4'-P energy: -26.712 tors. eta vs tors. theta energy: -10.954 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 329 Temperature: 1.350000 Total energy: -279.483496 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -279.483496 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -279.483496 (E_RNA) where: Base-Base interactions energy: -150.346 where: short stacking energy: -75.246 Base-Backbone interact. energy: 1.049 local terms energy: -130.186551 where: bonds (distance) C4'-P energy: -39.661 bonds (distance) P-C4' energy: -36.643 flat angles C4'-P-C4' energy: -36.825 flat angles P-C4'-P energy: -17.787 tors. eta vs tors. theta energy: 0.729 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 330 Temperature: 0.900000 Total energy: -699.052980 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -699.052980 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -699.052980 (E_RNA) where: Base-Base interactions energy: -484.018 where: short stacking energy: -199.130 Base-Backbone interact. energy: -3.356 local terms energy: -211.678805 where: bonds (distance) C4'-P energy: -38.011 bonds (distance) P-C4' energy: -39.827 flat angles C4'-P-C4' energy: -44.985 flat angles P-C4'-P energy: -33.889 tors. eta vs tors. theta energy: -54.966 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 330 Temperature: 0.950000 Total energy: -685.267436 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -685.267436 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -685.267436 (E_RNA) where: Base-Base interactions energy: -468.712 where: short stacking energy: -201.141 Base-Backbone interact. energy: -0.394 local terms energy: -216.161214 where: bonds (distance) C4'-P energy: -39.245 bonds (distance) P-C4' energy: -42.452 flat angles C4'-P-C4' energy: -42.386 flat angles P-C4'-P energy: -27.922 tors. eta vs tors. theta energy: -64.157 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 330 Temperature: 1.000000 Total energy: -645.297476 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -645.297476 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -645.297476 (E_RNA) where: Base-Base interactions energy: -442.118 where: short stacking energy: -183.692 Base-Backbone interact. energy: -0.645 local terms energy: -202.535006 where: bonds (distance) C4'-P energy: -36.380 bonds (distance) P-C4' energy: -36.616 flat angles C4'-P-C4' energy: -47.421 flat angles P-C4'-P energy: -24.506 tors. eta vs tors. theta energy: -57.611 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: 4, replica: 8 ===================================== Write number: 330 Temperature: 1.050000 Total energy: -607.394723 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.394723 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.394723 (E_RNA) where: Base-Base interactions energy: -411.604 where: short stacking energy: -168.993 Base-Backbone interact. energy: -0.936 local terms energy: -194.854740 where: bonds (distance) C4'-P energy: -38.727 bonds (distance) P-C4' energy: -40.825 flat angles C4'-P-C4' energy: -40.006 flat angles P-C4'-P energy: -29.434 tors. eta vs tors. theta energy: -45.863 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 330 Temperature: 1.100000 Total energy: -570.345014 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.345014 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.345014 (E_RNA) where: Base-Base interactions energy: -400.764 where: short stacking energy: -169.823 Base-Backbone interact. energy: 0.033 local terms energy: -169.614112 where: bonds (distance) C4'-P energy: -37.125 bonds (distance) P-C4' energy: -35.432 flat angles C4'-P-C4' energy: -38.017 flat angles P-C4'-P energy: -22.000 tors. eta vs tors. theta energy: -37.040 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 330 Temperature: 1.150000 Total energy: -525.958468 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.958468 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.958468 (E_RNA) where: Base-Base interactions energy: -338.034 where: short stacking energy: -152.900 Base-Backbone interact. energy: -0.393 local terms energy: -187.531854 where: bonds (distance) C4'-P energy: -32.348 bonds (distance) P-C4' energy: -42.830 flat angles C4'-P-C4' energy: -37.195 flat angles P-C4'-P energy: -29.027 tors. eta vs tors. theta energy: -46.132 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 330 Temperature: 1.200000 Total energy: -514.820246 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.820246 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.820246 (E_RNA) where: Base-Base interactions energy: -342.139 where: short stacking energy: -151.538 Base-Backbone interact. energy: -0.335 local terms energy: -172.346172 where: bonds (distance) C4'-P energy: -36.268 bonds (distance) P-C4' energy: -37.960 flat angles C4'-P-C4' energy: -38.316 flat angles P-C4'-P energy: -20.530 tors. eta vs tors. theta energy: -39.271 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: 5 ===================================== Write number: 330 Temperature: 1.250000 Total energy: -342.340270 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -342.340270 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -342.340270 (E_RNA) where: Base-Base interactions energy: -190.821 where: short stacking energy: -97.961 Base-Backbone interact. energy: -0.851 local terms energy: -150.668137 where: bonds (distance) C4'-P energy: -43.783 bonds (distance) P-C4' energy: -30.188 flat angles C4'-P-C4' energy: -36.603 flat angles P-C4'-P energy: -21.615 tors. eta vs tors. theta energy: -18.479 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: 10 ===================================== Write number: 330 Temperature: 1.300000 Total energy: -314.386447 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -314.386447 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -314.386447 (E_RNA) where: Base-Base interactions energy: -168.157 where: short stacking energy: -95.595 Base-Backbone interact. energy: -0.639 local terms energy: -145.590536 where: bonds (distance) C4'-P energy: -32.527 bonds (distance) P-C4' energy: -39.457 flat angles C4'-P-C4' energy: -39.755 flat angles P-C4'-P energy: -17.459 tors. eta vs tors. theta energy: -16.393 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 330 Temperature: 1.350000 Total energy: -325.062390 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -325.062390 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -325.062390 (E_RNA) where: Base-Base interactions energy: -189.039 where: short stacking energy: -89.461 Base-Backbone interact. energy: -1.167 local terms energy: -134.856477 where: bonds (distance) C4'-P energy: -33.831 bonds (distance) P-C4' energy: -30.435 flat angles C4'-P-C4' energy: -26.356 flat angles P-C4'-P energy: -24.638 tors. eta vs tors. theta energy: -19.597 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: 331 Temperature: 0.900000 Total energy: -694.197523 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -694.197523 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -694.197523 (E_RNA) where: Base-Base interactions energy: -473.003 where: short stacking energy: -187.904 Base-Backbone interact. energy: -1.365 local terms energy: -219.829301 where: bonds (distance) C4'-P energy: -40.326 bonds (distance) P-C4' energy: -42.629 flat angles C4'-P-C4' energy: -46.760 flat angles P-C4'-P energy: -33.152 tors. eta vs tors. theta energy: -56.962 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: 3 ===================================== Write number: 331 Temperature: 0.950000 Total energy: -685.229035 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -685.229035 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -685.229035 (E_RNA) where: Base-Base interactions energy: -466.432 where: short stacking energy: -195.777 Base-Backbone interact. energy: 1.019 local terms energy: -219.816287 where: bonds (distance) C4'-P energy: -40.043 bonds (distance) P-C4' energy: -37.461 flat angles C4'-P-C4' energy: -45.465 flat angles P-C4'-P energy: -33.919 tors. eta vs tors. theta energy: -62.929 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: 7 ===================================== Write number: 331 Temperature: 1.000000 Total energy: -664.374442 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -664.374442 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -664.374442 (E_RNA) where: Base-Base interactions energy: -458.345 where: short stacking energy: -202.274 Base-Backbone interact. energy: -1.355 local terms energy: -204.674870 where: bonds (distance) C4'-P energy: -37.946 bonds (distance) P-C4' energy: -39.673 flat angles C4'-P-C4' energy: -41.229 flat angles P-C4'-P energy: -27.418 tors. eta vs tors. theta energy: -58.410 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 331 Temperature: 1.050000 Total energy: -605.331413 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.331413 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.331413 (E_RNA) where: Base-Base interactions energy: -420.134 where: short stacking energy: -185.719 Base-Backbone interact. energy: -0.235 local terms energy: -184.962751 where: bonds (distance) C4'-P energy: -36.933 bonds (distance) P-C4' energy: -28.333 flat angles C4'-P-C4' energy: -46.861 flat angles P-C4'-P energy: -24.245 tors. eta vs tors. theta energy: -48.591 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 331 Temperature: 1.100000 Total energy: -577.981330 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.981330 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.981330 (E_RNA) where: Base-Base interactions energy: -396.129 where: short stacking energy: -171.217 Base-Backbone interact. energy: 1.376 local terms energy: -183.227989 where: bonds (distance) C4'-P energy: -33.277 bonds (distance) P-C4' energy: -36.764 flat angles C4'-P-C4' energy: -42.627 flat angles P-C4'-P energy: -27.994 tors. eta vs tors. theta energy: -42.567 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 331 Temperature: 1.150000 Total energy: -522.562691 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.562691 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.562691 (E_RNA) where: Base-Base interactions energy: -355.142 where: short stacking energy: -155.158 Base-Backbone interact. energy: 2.502 local terms energy: -169.923033 where: bonds (distance) C4'-P energy: -31.867 bonds (distance) P-C4' energy: -39.072 flat angles C4'-P-C4' energy: -34.726 flat angles P-C4'-P energy: -22.451 tors. eta vs tors. theta energy: -41.807 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 331 Temperature: 1.200000 Total energy: -505.449062 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -505.449062 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.449062 (E_RNA) where: Base-Base interactions energy: -328.508 where: short stacking energy: -152.220 Base-Backbone interact. energy: -0.681 local terms energy: -176.260629 where: bonds (distance) C4'-P energy: -38.759 bonds (distance) P-C4' energy: -27.982 flat angles C4'-P-C4' energy: -40.706 flat angles P-C4'-P energy: -28.850 tors. eta vs tors. theta energy: -39.964 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 331 Temperature: 1.250000 Total energy: -341.929324 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -341.929324 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -341.929324 (E_RNA) where: Base-Base interactions energy: -203.329 where: short stacking energy: -92.735 Base-Backbone interact. energy: 5.103 local terms energy: -143.702807 where: bonds (distance) C4'-P energy: -32.704 bonds (distance) P-C4' energy: -40.644 flat angles C4'-P-C4' energy: -33.549 flat angles P-C4'-P energy: -25.533 tors. eta vs tors. theta energy: -11.273 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 331 Temperature: 1.300000 Total energy: -307.833181 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -307.833181 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -307.833181 (E_RNA) where: Base-Base interactions energy: -165.890 where: short stacking energy: -89.493 Base-Backbone interact. energy: -0.512 local terms energy: -141.430573 where: bonds (distance) C4'-P energy: -40.570 bonds (distance) P-C4' energy: -36.668 flat angles C4'-P-C4' energy: -33.187 flat angles P-C4'-P energy: -17.197 tors. eta vs tors. theta energy: -13.809 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: 10, replica: 9 ===================================== Write number: 331 Temperature: 1.350000 Total energy: -303.752494 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -303.752494 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -303.752494 (E_RNA) where: Base-Base interactions energy: -175.330 where: short stacking energy: -85.607 Base-Backbone interact. energy: -0.638 local terms energy: -127.784434 where: bonds (distance) C4'-P energy: -37.857 bonds (distance) P-C4' energy: -37.802 flat angles C4'-P-C4' energy: -27.397 flat angles P-C4'-P energy: -17.597 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: 1, replica: 4 ===================================== Write number: 332 Temperature: 0.900000 Total energy: -696.035213 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -696.035213 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -696.035213 (E_RNA) where: Base-Base interactions energy: -483.007 where: short stacking energy: -206.633 Base-Backbone interact. energy: -0.435 local terms energy: -212.592989 where: bonds (distance) C4'-P energy: -37.731 bonds (distance) P-C4' energy: -35.091 flat angles C4'-P-C4' energy: -49.944 flat angles P-C4'-P energy: -31.110 tors. eta vs tors. theta energy: -58.717 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 332 Temperature: 0.950000 Total energy: -687.194068 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -687.194068 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -687.194068 (E_RNA) where: Base-Base interactions energy: -471.308 where: short stacking energy: -195.077 Base-Backbone interact. energy: -1.133 local terms energy: -214.752518 where: bonds (distance) C4'-P energy: -39.311 bonds (distance) P-C4' energy: -42.540 flat angles C4'-P-C4' energy: -45.835 flat angles P-C4'-P energy: -29.687 tors. eta vs tors. theta energy: -57.379 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: 7 ===================================== Write number: 332 Temperature: 1.000000 Total energy: -647.961595 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -647.961595 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -647.961595 (E_RNA) where: Base-Base interactions energy: -442.229 where: short stacking energy: -190.262 Base-Backbone interact. energy: -1.553 local terms energy: -204.179511 where: bonds (distance) C4'-P energy: -43.875 bonds (distance) P-C4' energy: -39.185 flat angles C4'-P-C4' energy: -41.103 flat angles P-C4'-P energy: -26.502 tors. eta vs tors. theta energy: -53.515 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: 8 ===================================== Write number: 332 Temperature: 1.050000 Total energy: -610.484873 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.484873 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.484873 (E_RNA) where: Base-Base interactions energy: -421.282 where: short stacking energy: -165.235 Base-Backbone interact. energy: -0.106 local terms energy: -189.096589 where: bonds (distance) C4'-P energy: -35.456 bonds (distance) P-C4' energy: -35.907 flat angles C4'-P-C4' energy: -45.339 flat angles P-C4'-P energy: -27.702 tors. eta vs tors. theta energy: -44.692 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 332 Temperature: 1.100000 Total energy: -541.872875 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.872875 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.872875 (E_RNA) where: Base-Base interactions energy: -347.931 where: short stacking energy: -144.729 Base-Backbone interact. energy: 1.468 local terms energy: -195.409776 where: bonds (distance) C4'-P energy: -42.077 bonds (distance) P-C4' energy: -42.794 flat angles C4'-P-C4' energy: -40.177 flat angles P-C4'-P energy: -33.812 tors. eta vs tors. theta energy: -36.551 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: 6 ===================================== Write number: 332 Temperature: 1.150000 Total energy: -547.031689 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.031689 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.031689 (E_RNA) where: Base-Base interactions energy: -382.848 where: short stacking energy: -167.692 Base-Backbone interact. energy: -0.330 local terms energy: -163.853132 where: bonds (distance) C4'-P energy: -33.765 bonds (distance) P-C4' energy: -33.761 flat angles C4'-P-C4' energy: -33.637 flat angles P-C4'-P energy: -23.024 tors. eta vs tors. theta energy: -39.665 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: 2 ===================================== Write number: 332 Temperature: 1.200000 Total energy: -498.097142 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -498.097142 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.097142 (E_RNA) where: Base-Base interactions energy: -325.437 where: short stacking energy: -136.208 Base-Backbone interact. energy: -0.526 local terms energy: -172.134050 where: bonds (distance) C4'-P energy: -35.448 bonds (distance) P-C4' energy: -32.398 flat angles C4'-P-C4' energy: -38.754 flat angles P-C4'-P energy: -25.661 tors. eta vs tors. theta energy: -39.873 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 332 Temperature: 1.250000 Total energy: -363.452302 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -363.452302 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -363.452302 (E_RNA) where: Base-Base interactions energy: -220.608 where: short stacking energy: -85.657 Base-Backbone interact. energy: -0.643 local terms energy: -142.201986 where: bonds (distance) C4'-P energy: -37.386 bonds (distance) P-C4' energy: -36.916 flat angles C4'-P-C4' energy: -33.279 flat angles P-C4'-P energy: -25.939 tors. eta vs tors. theta energy: -8.681 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: 10 ===================================== Write number: 332 Temperature: 1.300000 Total energy: -303.454319 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -303.454319 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -303.454319 (E_RNA) where: Base-Base interactions energy: -157.218 where: short stacking energy: -84.517 Base-Backbone interact. energy: -1.686 local terms energy: -144.549781 where: bonds (distance) C4'-P energy: -36.247 bonds (distance) P-C4' energy: -40.034 flat angles C4'-P-C4' energy: -39.978 flat angles P-C4'-P energy: -16.466 tors. eta vs tors. theta energy: -11.825 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 332 Temperature: 1.350000 Total energy: -279.675826 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -279.675826 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -279.675826 (E_RNA) where: Base-Base interactions energy: -150.662 where: short stacking energy: -92.122 Base-Backbone interact. energy: 1.017 local terms energy: -130.030892 where: bonds (distance) C4'-P energy: -32.636 bonds (distance) P-C4' energy: -31.529 flat angles C4'-P-C4' energy: -36.967 flat angles P-C4'-P energy: -21.782 tors. eta vs tors. theta energy: -7.117 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: 4 ===================================== Write number: 333 Temperature: 0.900000 Total energy: -693.886475 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -693.886475 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -693.886475 (E_RNA) where: Base-Base interactions energy: -476.518 where: short stacking energy: -192.898 Base-Backbone interact. energy: -0.464 local terms energy: -216.904190 where: bonds (distance) C4'-P energy: -39.634 bonds (distance) P-C4' energy: -39.936 flat angles C4'-P-C4' energy: -47.786 flat angles P-C4'-P energy: -29.999 tors. eta vs tors. theta energy: -59.549 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 333 Temperature: 0.950000 Total energy: -683.196896 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -683.196896 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -683.196896 (E_RNA) where: Base-Base interactions energy: -458.832 where: short stacking energy: -196.174 Base-Backbone interact. energy: -2.037 local terms energy: -222.328752 where: bonds (distance) C4'-P energy: -42.650 bonds (distance) P-C4' energy: -43.587 flat angles C4'-P-C4' energy: -44.434 flat angles P-C4'-P energy: -29.986 tors. eta vs tors. theta energy: -61.671 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 333 Temperature: 1.000000 Total energy: -652.875079 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -652.875079 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -652.875079 (E_RNA) where: Base-Base interactions energy: -449.151 where: short stacking energy: -193.420 Base-Backbone interact. energy: -1.578 local terms energy: -202.146529 where: bonds (distance) C4'-P energy: -36.129 bonds (distance) P-C4' energy: -38.924 flat angles C4'-P-C4' energy: -44.791 flat angles P-C4'-P energy: -24.255 tors. eta vs tors. theta energy: -58.048 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: 8 ===================================== Write number: 333 Temperature: 1.050000 Total energy: -587.589593 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.589593 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.589593 (E_RNA) where: Base-Base interactions energy: -398.340 where: short stacking energy: -167.949 Base-Backbone interact. energy: -0.682 local terms energy: -188.568030 where: bonds (distance) C4'-P energy: -39.270 bonds (distance) P-C4' energy: -37.209 flat angles C4'-P-C4' energy: -44.316 flat angles P-C4'-P energy: -21.643 tors. eta vs tors. theta energy: -46.131 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 333 Temperature: 1.100000 Total energy: -553.270005 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.270005 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.270005 (E_RNA) where: Base-Base interactions energy: -375.658 where: short stacking energy: -163.515 Base-Backbone interact. energy: -0.691 local terms energy: -176.920923 where: bonds (distance) C4'-P energy: -32.390 bonds (distance) P-C4' energy: -42.340 flat angles C4'-P-C4' energy: -35.805 flat angles P-C4'-P energy: -22.491 tors. eta vs tors. theta energy: -43.895 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 333 Temperature: 1.150000 Total energy: -551.411445 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.411445 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.411445 (E_RNA) where: Base-Base interactions energy: -369.789 where: short stacking energy: -149.250 Base-Backbone interact. energy: -0.130 local terms energy: -181.492281 where: bonds (distance) C4'-P energy: -39.963 bonds (distance) P-C4' energy: -41.374 flat angles C4'-P-C4' energy: -44.996 flat angles P-C4'-P energy: -19.337 tors. eta vs tors. theta energy: -35.822 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 333 Temperature: 1.200000 Total energy: -447.319732 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -447.319732 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -447.319732 (E_RNA) where: Base-Base interactions energy: -294.592 where: short stacking energy: -121.768 Base-Backbone interact. energy: -1.565 local terms energy: -151.163068 where: bonds (distance) C4'-P energy: -31.938 bonds (distance) P-C4' energy: -33.033 flat angles C4'-P-C4' energy: -31.284 flat angles P-C4'-P energy: -29.969 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: 8, replica: 10 ===================================== Write number: 333 Temperature: 1.250000 Total energy: -321.708065 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -321.708065 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -321.708065 (E_RNA) where: Base-Base interactions energy: -189.042 where: short stacking energy: -106.855 Base-Backbone interact. energy: 1.242 local terms energy: -133.907521 where: bonds (distance) C4'-P energy: -37.086 bonds (distance) P-C4' energy: -37.565 flat angles C4'-P-C4' energy: -22.777 flat angles P-C4'-P energy: -19.126 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: 9, replica: 5 ===================================== Write number: 333 Temperature: 1.300000 Total energy: -338.352200 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -338.352200 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -338.352200 (E_RNA) where: Base-Base interactions energy: -193.655 where: short stacking energy: -98.452 Base-Backbone interact. energy: -1.014 local terms energy: -143.682884 where: bonds (distance) C4'-P energy: -37.758 bonds (distance) P-C4' energy: -26.726 flat angles C4'-P-C4' energy: -40.150 flat angles P-C4'-P energy: -26.493 tors. eta vs tors. theta energy: -12.556 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: 333 Temperature: 1.350000 Total energy: -279.560451 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -279.560451 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -279.560451 (E_RNA) where: Base-Base interactions energy: -166.037 where: short stacking energy: -66.275 Base-Backbone interact. energy: -1.365 local terms energy: -112.159297 where: bonds (distance) C4'-P energy: -32.314 bonds (distance) P-C4' energy: -31.571 flat angles C4'-P-C4' energy: -29.850 flat angles P-C4'-P energy: -13.848 tors. eta vs tors. theta energy: -4.577 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 334 Temperature: 0.900000 Total energy: -695.921073 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -695.921073 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -695.921073 (E_RNA) where: Base-Base interactions energy: -483.863 where: short stacking energy: -212.670 Base-Backbone interact. energy: -0.463 local terms energy: -211.595247 where: bonds (distance) C4'-P energy: -29.385 bonds (distance) P-C4' energy: -43.361 flat angles C4'-P-C4' energy: -45.290 flat angles P-C4'-P energy: -33.398 tors. eta vs tors. theta energy: -60.160 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 334 Temperature: 0.950000 Total energy: -667.184852 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -667.184852 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -667.184852 (E_RNA) where: Base-Base interactions energy: -450.638 where: short stacking energy: -186.354 Base-Backbone interact. energy: -0.833 local terms energy: -215.713511 where: bonds (distance) C4'-P energy: -37.348 bonds (distance) P-C4' energy: -49.663 flat angles C4'-P-C4' energy: -49.148 flat angles P-C4'-P energy: -29.326 tors. eta vs tors. theta energy: -50.229 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: 7 ===================================== Write number: 334 Temperature: 1.000000 Total energy: -669.176385 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -669.176385 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -669.176385 (E_RNA) where: Base-Base interactions energy: -476.396 where: short stacking energy: -203.916 Base-Backbone interact. energy: 1.145 local terms energy: -193.925540 where: bonds (distance) C4'-P energy: -37.772 bonds (distance) P-C4' energy: -36.098 flat angles C4'-P-C4' energy: -39.461 flat angles P-C4'-P energy: -21.148 tors. eta vs tors. theta energy: -59.446 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: 4, replica: 8 ===================================== Write number: 334 Temperature: 1.050000 Total energy: -604.232509 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.232509 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.232509 (E_RNA) where: Base-Base interactions energy: -413.968 where: short stacking energy: -152.890 Base-Backbone interact. energy: 1.833 local terms energy: -192.097635 where: bonds (distance) C4'-P energy: -37.233 bonds (distance) P-C4' energy: -41.448 flat angles C4'-P-C4' energy: -42.345 flat angles P-C4'-P energy: -29.741 tors. eta vs tors. theta energy: -41.330 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: 1 ===================================== Write number: 334 Temperature: 1.100000 Total energy: -558.063749 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.063749 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.063749 (E_RNA) where: Base-Base interactions energy: -373.838 where: short stacking energy: -152.293 Base-Backbone interact. energy: -0.307 local terms energy: -183.918192 where: bonds (distance) C4'-P energy: -38.817 bonds (distance) P-C4' energy: -39.732 flat angles C4'-P-C4' energy: -40.252 flat angles P-C4'-P energy: -25.424 tors. eta vs tors. theta energy: -39.694 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 334 Temperature: 1.150000 Total energy: -534.112306 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.112306 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.112306 (E_RNA) where: Base-Base interactions energy: -365.897 where: short stacking energy: -142.042 Base-Backbone interact. energy: -0.130 local terms energy: -168.084882 where: bonds (distance) C4'-P energy: -35.344 bonds (distance) P-C4' energy: -37.221 flat angles C4'-P-C4' energy: -35.453 flat angles P-C4'-P energy: -25.762 tors. eta vs tors. theta energy: -34.305 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 334 Temperature: 1.200000 Total energy: -448.607778 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -448.607778 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -448.607778 (E_RNA) where: Base-Base interactions energy: -296.752 where: short stacking energy: -142.954 Base-Backbone interact. energy: 2.467 local terms energy: -154.322369 where: bonds (distance) C4'-P energy: -32.468 bonds (distance) P-C4' energy: -36.076 flat angles C4'-P-C4' energy: -38.973 flat angles P-C4'-P energy: -15.745 tors. eta vs tors. theta energy: -31.060 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: 10 ===================================== Write number: 334 Temperature: 1.250000 Total energy: -314.879659 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -314.879659 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -314.879659 (E_RNA) where: Base-Base interactions energy: -166.305 where: short stacking energy: -102.132 Base-Backbone interact. energy: -0.285 local terms energy: -148.289923 where: bonds (distance) C4'-P energy: -37.553 bonds (distance) P-C4' energy: -30.587 flat angles C4'-P-C4' energy: -29.909 flat angles P-C4'-P energy: -29.628 tors. eta vs tors. theta energy: -20.613 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 334 Temperature: 1.300000 Total energy: -334.885450 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -334.885450 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -334.885450 (E_RNA) where: Base-Base interactions energy: -184.901 where: short stacking energy: -82.640 Base-Backbone interact. energy: -0.825 local terms energy: -149.159923 where: bonds (distance) C4'-P energy: -46.457 bonds (distance) P-C4' energy: -32.652 flat angles C4'-P-C4' energy: -37.286 flat angles P-C4'-P energy: -20.007 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: 10, replica: 9 ===================================== Write number: 334 Temperature: 1.350000 Total energy: -276.146969 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -276.146969 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -276.146969 (E_RNA) where: Base-Base interactions energy: -158.480 where: short stacking energy: -80.530 Base-Backbone interact. energy: 4.671 local terms energy: -122.338165 where: bonds (distance) C4'-P energy: -30.979 bonds (distance) P-C4' energy: -30.196 flat angles C4'-P-C4' energy: -37.553 flat angles P-C4'-P energy: -17.705 tors. eta vs tors. theta energy: -5.905 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 335 Temperature: 0.900000 Total energy: -696.382047 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -696.382047 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -696.382047 (E_RNA) where: Base-Base interactions energy: -483.423 where: short stacking energy: -202.164 Base-Backbone interact. energy: -0.500 local terms energy: -212.459585 where: bonds (distance) C4'-P energy: -42.132 bonds (distance) P-C4' energy: -37.386 flat angles C4'-P-C4' energy: -46.021 flat angles P-C4'-P energy: -26.788 tors. eta vs tors. theta energy: -60.132 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 335 Temperature: 0.950000 Total energy: -662.050686 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -662.050686 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -662.050686 (E_RNA) where: Base-Base interactions energy: -452.506 where: short stacking energy: -190.515 Base-Backbone interact. energy: -1.301 local terms energy: -208.242959 where: bonds (distance) C4'-P energy: -37.363 bonds (distance) P-C4' energy: -37.711 flat angles C4'-P-C4' energy: -46.691 flat angles P-C4'-P energy: -29.540 tors. eta vs tors. theta energy: -56.939 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 335 Temperature: 1.000000 Total energy: -675.098909 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -675.098909 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -675.098909 (E_RNA) where: Base-Base interactions energy: -473.444 where: short stacking energy: -175.300 Base-Backbone interact. energy: -2.607 local terms energy: -199.048251 where: bonds (distance) C4'-P energy: -29.800 bonds (distance) P-C4' energy: -36.408 flat angles C4'-P-C4' energy: -46.952 flat angles P-C4'-P energy: -29.865 tors. eta vs tors. theta energy: -56.024 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: 8 ===================================== Write number: 335 Temperature: 1.050000 Total energy: -606.684632 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.684632 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.684632 (E_RNA) where: Base-Base interactions energy: -411.843 where: short stacking energy: -174.367 Base-Backbone interact. energy: -0.259 local terms energy: -194.582756 where: bonds (distance) C4'-P energy: -38.750 bonds (distance) P-C4' energy: -37.947 flat angles C4'-P-C4' energy: -39.460 flat angles P-C4'-P energy: -28.016 tors. eta vs tors. theta energy: -50.410 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 335 Temperature: 1.100000 Total energy: -540.895180 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.895180 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.895180 (E_RNA) where: Base-Base interactions energy: -369.555 where: short stacking energy: -154.846 Base-Backbone interact. energy: -1.082 local terms energy: -170.258232 where: bonds (distance) C4'-P energy: -35.353 bonds (distance) P-C4' energy: -35.933 flat angles C4'-P-C4' energy: -33.737 flat angles P-C4'-P energy: -26.790 tors. eta vs tors. theta energy: -38.445 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: 6 ===================================== Write number: 335 Temperature: 1.150000 Total energy: -538.009388 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.009388 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.009388 (E_RNA) where: Base-Base interactions energy: -367.523 where: short stacking energy: -148.268 Base-Backbone interact. energy: -0.472 local terms energy: -170.015154 where: bonds (distance) C4'-P energy: -30.580 bonds (distance) P-C4' energy: -31.392 flat angles C4'-P-C4' energy: -41.165 flat angles P-C4'-P energy: -28.456 tors. eta vs tors. theta energy: -38.423 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: 2 ===================================== Write number: 335 Temperature: 1.200000 Total energy: -449.673062 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -449.673062 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -449.673062 (E_RNA) where: Base-Base interactions energy: -280.737 where: short stacking energy: -129.154 Base-Backbone interact. energy: -0.128 local terms energy: -168.807927 where: bonds (distance) C4'-P energy: -38.222 bonds (distance) P-C4' energy: -33.745 flat angles C4'-P-C4' energy: -36.973 flat angles P-C4'-P energy: -26.276 tors. eta vs tors. theta energy: -33.591 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 335 Temperature: 1.250000 Total energy: -356.261437 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -356.261437 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -356.261437 (E_RNA) where: Base-Base interactions energy: -203.870 where: short stacking energy: -101.963 Base-Backbone interact. energy: 0.312 local terms energy: -152.703130 where: bonds (distance) C4'-P energy: -34.675 bonds (distance) P-C4' energy: -36.471 flat angles C4'-P-C4' energy: -39.282 flat angles P-C4'-P energy: -15.417 tors. eta vs tors. theta energy: -26.858 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 335 Temperature: 1.300000 Total energy: -306.294924 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -306.294924 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -306.294924 (E_RNA) where: Base-Base interactions energy: -164.218 where: short stacking energy: -82.774 Base-Backbone interact. energy: -1.457 local terms energy: -140.619907 where: bonds (distance) C4'-P energy: -29.507 bonds (distance) P-C4' energy: -42.712 flat angles C4'-P-C4' energy: -35.668 flat angles P-C4'-P energy: -21.917 tors. eta vs tors. theta energy: -10.815 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 335 Temperature: 1.350000 Total energy: -294.009832 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -294.009832 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -294.009832 (E_RNA) where: Base-Base interactions energy: -162.469 where: short stacking energy: -87.798 Base-Backbone interact. energy: 1.292 local terms energy: -132.832808 where: bonds (distance) C4'-P energy: -36.679 bonds (distance) P-C4' energy: -39.800 flat angles C4'-P-C4' energy: -28.380 flat angles P-C4'-P energy: -20.092 tors. eta vs tors. theta energy: -7.883 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 336 Temperature: 0.900000 Total energy: -684.464210 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -684.464210 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -684.464210 (E_RNA) where: Base-Base interactions energy: -475.351 where: short stacking energy: -182.921 Base-Backbone interact. energy: -1.137 local terms energy: -207.975869 where: bonds (distance) C4'-P energy: -32.643 bonds (distance) P-C4' energy: -41.572 flat angles C4'-P-C4' energy: -45.707 flat angles P-C4'-P energy: -27.179 tors. eta vs tors. theta energy: -60.875 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 336 Temperature: 0.950000 Total energy: -681.259630 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -681.259630 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -681.259630 (E_RNA) where: Base-Base interactions energy: -468.853 where: short stacking energy: -200.753 Base-Backbone interact. energy: 1.098 local terms energy: -213.504738 where: bonds (distance) C4'-P energy: -33.976 bonds (distance) P-C4' energy: -44.487 flat angles C4'-P-C4' energy: -45.101 flat angles P-C4'-P energy: -33.579 tors. eta vs tors. theta energy: -56.362 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: 3 ===================================== Write number: 336 Temperature: 1.000000 Total energy: -667.602169 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -667.602169 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -667.602169 (E_RNA) where: Base-Base interactions energy: -458.173 where: short stacking energy: -190.374 Base-Backbone interact. energy: -0.065 local terms energy: -209.363964 where: bonds (distance) C4'-P energy: -35.728 bonds (distance) P-C4' energy: -41.598 flat angles C4'-P-C4' energy: -43.118 flat angles P-C4'-P energy: -31.131 tors. eta vs tors. theta energy: -57.788 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 336 Temperature: 1.050000 Total energy: -603.028147 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.028147 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.028147 (E_RNA) where: Base-Base interactions energy: -401.093 where: short stacking energy: -173.132 Base-Backbone interact. energy: -0.206 local terms energy: -201.729233 where: bonds (distance) C4'-P energy: -37.400 bonds (distance) P-C4' energy: -38.701 flat angles C4'-P-C4' energy: -42.283 flat angles P-C4'-P energy: -29.169 tors. eta vs tors. theta energy: -54.177 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: 1 ===================================== Write number: 336 Temperature: 1.100000 Total energy: -579.544503 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.544503 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.544503 (E_RNA) where: Base-Base interactions energy: -389.891 where: short stacking energy: -158.743 Base-Backbone interact. energy: -1.135 local terms energy: -188.518102 where: bonds (distance) C4'-P energy: -43.116 bonds (distance) P-C4' energy: -24.237 flat angles C4'-P-C4' energy: -43.281 flat angles P-C4'-P energy: -31.330 tors. eta vs tors. theta energy: -46.555 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: 6, replica: 6 ===================================== Write number: 336 Temperature: 1.150000 Total energy: -564.228745 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.228745 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.228745 (E_RNA) where: Base-Base interactions energy: -373.865 where: short stacking energy: -149.848 Base-Backbone interact. energy: 0.341 local terms energy: -190.704012 where: bonds (distance) C4'-P energy: -40.308 bonds (distance) P-C4' energy: -38.767 flat angles C4'-P-C4' energy: -39.089 flat angles P-C4'-P energy: -29.303 tors. eta vs tors. theta energy: -43.236 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 336 Temperature: 1.200000 Total energy: -454.828729 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -454.828729 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -454.828729 (E_RNA) where: Base-Base interactions energy: -288.882 where: short stacking energy: -126.711 Base-Backbone interact. energy: -0.363 local terms energy: -165.584024 where: bonds (distance) C4'-P energy: -42.656 bonds (distance) P-C4' energy: -27.076 flat angles C4'-P-C4' energy: -33.744 flat angles P-C4'-P energy: -23.155 tors. eta vs tors. theta energy: -38.954 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: 336 Temperature: 1.250000 Total energy: -382.636449 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -382.636449 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -382.636449 (E_RNA) where: Base-Base interactions energy: -226.416 where: short stacking energy: -114.406 Base-Backbone interact. energy: 0.358 local terms energy: -156.578554 where: bonds (distance) C4'-P energy: -32.779 bonds (distance) P-C4' energy: -35.629 flat angles C4'-P-C4' energy: -40.558 flat angles P-C4'-P energy: -24.280 tors. eta vs tors. theta energy: -23.332 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: 9 ===================================== Write number: 336 Temperature: 1.300000 Total energy: -389.392453 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -389.392453 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -389.392453 (E_RNA) where: Base-Base interactions energy: -243.791 where: short stacking energy: -115.496 Base-Backbone interact. energy: -0.548 local terms energy: -145.053038 where: bonds (distance) C4'-P energy: -32.099 bonds (distance) P-C4' energy: -42.285 flat angles C4'-P-C4' energy: -27.316 flat angles P-C4'-P energy: -27.441 tors. eta vs tors. theta energy: -15.912 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 336 Temperature: 1.350000 Total energy: -302.072416 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -302.072416 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -302.072416 (E_RNA) where: Base-Base interactions energy: -187.819 where: short stacking energy: -92.569 Base-Backbone interact. energy: 3.066 local terms energy: -117.319790 where: bonds (distance) C4'-P energy: -35.557 bonds (distance) P-C4' energy: -29.486 flat angles C4'-P-C4' energy: -25.655 flat angles P-C4'-P energy: -17.871 tors. eta vs tors. theta energy: -8.751 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 337 Temperature: 0.900000 Total energy: -706.744513 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -706.744513 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -706.744513 (E_RNA) where: Base-Base interactions energy: -485.665 where: short stacking energy: -206.178 Base-Backbone interact. energy: -1.824 local terms energy: -219.256234 where: bonds (distance) C4'-P energy: -35.014 bonds (distance) P-C4' energy: -44.231 flat angles C4'-P-C4' energy: -50.422 flat angles P-C4'-P energy: -29.980 tors. eta vs tors. theta energy: -59.609 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 337 Temperature: 0.950000 Total energy: -675.290073 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -675.290073 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -675.290073 (E_RNA) where: Base-Base interactions energy: -450.435 where: short stacking energy: -180.882 Base-Backbone interact. energy: -0.320 local terms energy: -224.535534 where: bonds (distance) C4'-P energy: -43.058 bonds (distance) P-C4' energy: -44.533 flat angles C4'-P-C4' energy: -46.285 flat angles P-C4'-P energy: -30.260 tors. eta vs tors. theta energy: -60.400 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 337 Temperature: 1.000000 Total energy: -657.757103 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -657.757103 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -657.757103 (E_RNA) where: Base-Base interactions energy: -439.263 where: short stacking energy: -182.909 Base-Backbone interact. energy: -0.502 local terms energy: -217.991439 where: bonds (distance) C4'-P energy: -43.582 bonds (distance) P-C4' energy: -42.247 flat angles C4'-P-C4' energy: -44.935 flat angles P-C4'-P energy: -27.157 tors. eta vs tors. theta energy: -60.071 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: 4, replica: 8 ===================================== Write number: 337 Temperature: 1.050000 Total energy: -621.345926 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -621.345926 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -621.345926 (E_RNA) where: Base-Base interactions energy: -425.597 where: short stacking energy: -192.157 Base-Backbone interact. energy: -0.141 local terms energy: -195.608663 where: bonds (distance) C4'-P energy: -38.343 bonds (distance) P-C4' energy: -38.179 flat angles C4'-P-C4' energy: -31.499 flat angles P-C4'-P energy: -28.219 tors. eta vs tors. theta energy: -59.369 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: 5, replica: 1 ===================================== Write number: 337 Temperature: 1.100000 Total energy: -580.903289 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.903289 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.903289 (E_RNA) where: Base-Base interactions energy: -391.963 where: short stacking energy: -182.351 Base-Backbone interact. energy: -1.288 local terms energy: -187.652356 where: bonds (distance) C4'-P energy: -36.587 bonds (distance) P-C4' energy: -38.573 flat angles C4'-P-C4' energy: -36.641 flat angles P-C4'-P energy: -26.351 tors. eta vs tors. theta energy: -49.499 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: 6 ===================================== Write number: 337 Temperature: 1.150000 Total energy: -565.233051 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.233051 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.233051 (E_RNA) where: Base-Base interactions energy: -381.697 where: short stacking energy: -153.305 Base-Backbone interact. energy: 0.229 local terms energy: -183.764660 where: bonds (distance) C4'-P energy: -27.394 bonds (distance) P-C4' energy: -39.543 flat angles C4'-P-C4' energy: -43.608 flat angles P-C4'-P energy: -25.725 tors. eta vs tors. theta energy: -47.494 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: 7, replica: 2 ===================================== Write number: 337 Temperature: 1.200000 Total energy: -518.823608 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.823608 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.823608 (E_RNA) where: Base-Base interactions energy: -323.871 where: short stacking energy: -159.712 Base-Backbone interact. energy: -0.985 local terms energy: -193.967085 where: bonds (distance) C4'-P energy: -38.177 bonds (distance) P-C4' energy: -38.976 flat angles C4'-P-C4' energy: -39.660 flat angles P-C4'-P energy: -27.645 tors. eta vs tors. theta energy: -49.509 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: 9 ===================================== Write number: 337 Temperature: 1.250000 Total energy: -347.895645 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -347.895645 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -347.895645 (E_RNA) where: Base-Base interactions energy: -200.206 where: short stacking energy: -88.930 Base-Backbone interact. energy: -0.643 local terms energy: -147.047444 where: bonds (distance) C4'-P energy: -40.132 bonds (distance) P-C4' energy: -37.833 flat angles C4'-P-C4' energy: -38.323 flat angles P-C4'-P energy: -24.804 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: 9, replica: 5 ===================================== Write number: 337 Temperature: 1.300000 Total energy: -388.037328 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -388.037328 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -388.037328 (E_RNA) where: Base-Base interactions energy: -241.067 where: short stacking energy: -119.084 Base-Backbone interact. energy: 0.295 local terms energy: -147.264939 where: bonds (distance) C4'-P energy: -29.238 bonds (distance) P-C4' energy: -30.148 flat angles C4'-P-C4' energy: -39.569 flat angles P-C4'-P energy: -22.314 tors. eta vs tors. theta energy: -25.996 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 337 Temperature: 1.350000 Total energy: -299.911823 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -299.911823 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -299.911823 (E_RNA) where: Base-Base interactions energy: -170.917 where: short stacking energy: -105.365 Base-Backbone interact. energy: 0.719 local terms energy: -129.713180 where: bonds (distance) C4'-P energy: -21.877 bonds (distance) P-C4' energy: -41.657 flat angles C4'-P-C4' energy: -36.104 flat angles P-C4'-P energy: -15.653 tors. eta vs tors. theta energy: -14.422 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 338 Temperature: 0.900000 Total energy: -697.177585 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -697.177585 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -697.177585 (E_RNA) where: Base-Base interactions energy: -474.783 where: short stacking energy: -194.732 Base-Backbone interact. energy: -1.190 local terms energy: -221.203684 where: bonds (distance) C4'-P energy: -42.880 bonds (distance) P-C4' energy: -37.419 flat angles C4'-P-C4' energy: -42.908 flat angles P-C4'-P energy: -35.423 tors. eta vs tors. theta energy: -62.574 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 338 Temperature: 0.950000 Total energy: -677.930290 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -677.930290 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -677.930290 (E_RNA) where: Base-Base interactions energy: -462.517 where: short stacking energy: -193.746 Base-Backbone interact. energy: -0.750 local terms energy: -214.662757 where: bonds (distance) C4'-P energy: -43.824 bonds (distance) P-C4' energy: -40.284 flat angles C4'-P-C4' energy: -41.955 flat angles P-C4'-P energy: -30.754 tors. eta vs tors. theta energy: -57.846 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 338 Temperature: 1.000000 Total energy: -637.958141 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -637.958141 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -637.958141 (E_RNA) where: Base-Base interactions energy: -429.847 where: short stacking energy: -196.585 Base-Backbone interact. energy: -0.564 local terms energy: -207.546892 where: bonds (distance) C4'-P energy: -36.281 bonds (distance) P-C4' energy: -41.858 flat angles C4'-P-C4' energy: -41.392 flat angles P-C4'-P energy: -35.056 tors. eta vs tors. theta energy: -52.961 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: 7 ===================================== Write number: 338 Temperature: 1.050000 Total energy: -658.018622 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -658.018622 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -658.018622 (E_RNA) where: Base-Base interactions energy: -458.796 where: short stacking energy: -181.868 Base-Backbone interact. energy: 1.755 local terms energy: -200.977269 where: bonds (distance) C4'-P energy: -34.161 bonds (distance) P-C4' energy: -44.245 flat angles C4'-P-C4' energy: -43.559 flat angles P-C4'-P energy: -18.100 tors. eta vs tors. theta energy: -60.913 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: 338 Temperature: 1.100000 Total energy: -568.434864 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.434864 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.434864 (E_RNA) where: Base-Base interactions energy: -390.523 where: short stacking energy: -166.418 Base-Backbone interact. energy: -0.680 local terms energy: -177.232440 where: bonds (distance) C4'-P energy: -36.189 bonds (distance) P-C4' energy: -31.883 flat angles C4'-P-C4' energy: -43.701 flat angles P-C4'-P energy: -18.198 tors. eta vs tors. theta energy: -47.261 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: 6, replica: 1 ===================================== Write number: 338 Temperature: 1.150000 Total energy: -540.349688 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.349688 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.349688 (E_RNA) where: Base-Base interactions energy: -350.265 where: short stacking energy: -145.873 Base-Backbone interact. energy: 0.786 local terms energy: -190.871122 where: bonds (distance) C4'-P energy: -39.878 bonds (distance) P-C4' energy: -35.691 flat angles C4'-P-C4' energy: -46.993 flat angles P-C4'-P energy: -27.809 tors. eta vs tors. theta energy: -40.500 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 338 Temperature: 1.200000 Total energy: -513.229851 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.229851 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.229851 (E_RNA) where: Base-Base interactions energy: -342.131 where: short stacking energy: -150.382 Base-Backbone interact. energy: -0.694 local terms energy: -170.404519 where: bonds (distance) C4'-P energy: -29.797 bonds (distance) P-C4' energy: -35.752 flat angles C4'-P-C4' energy: -38.604 flat angles P-C4'-P energy: -22.795 tors. eta vs tors. theta energy: -43.457 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 338 Temperature: 1.250000 Total energy: -331.000076 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -331.000076 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -331.000076 (E_RNA) where: Base-Base interactions energy: -205.765 where: short stacking energy: -98.508 Base-Backbone interact. energy: 0.745 local terms energy: -125.979581 where: bonds (distance) C4'-P energy: -30.213 bonds (distance) P-C4' energy: -35.379 flat angles C4'-P-C4' energy: -30.952 flat angles P-C4'-P energy: -20.688 tors. eta vs tors. theta energy: -8.748 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 338 Temperature: 1.300000 Total energy: -366.383558 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -366.383558 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -366.383558 (E_RNA) where: Base-Base interactions energy: -224.639 where: short stacking energy: -94.829 Base-Backbone interact. energy: -0.943 local terms energy: -140.802050 where: bonds (distance) C4'-P energy: -32.467 bonds (distance) P-C4' energy: -37.805 flat angles C4'-P-C4' energy: -41.523 flat angles P-C4'-P energy: -17.919 tors. eta vs tors. theta energy: -11.087 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 338 Temperature: 1.350000 Total energy: -285.979559 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -285.979559 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -285.979559 (E_RNA) where: Base-Base interactions energy: -149.680 where: short stacking energy: -75.220 Base-Backbone interact. energy: -0.734 local terms energy: -135.566281 where: bonds (distance) C4'-P energy: -32.889 bonds (distance) P-C4' energy: -46.309 flat angles C4'-P-C4' energy: -28.480 flat angles P-C4'-P energy: -20.979 tors. eta vs tors. theta energy: -6.909 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: 4 ===================================== Write number: 339 Temperature: 0.900000 Total energy: -707.609765 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -707.609765 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -707.609765 (E_RNA) where: Base-Base interactions energy: -486.983 where: short stacking energy: -196.026 Base-Backbone interact. energy: -0.763 local terms energy: -219.864079 where: bonds (distance) C4'-P energy: -42.326 bonds (distance) P-C4' energy: -37.187 flat angles C4'-P-C4' energy: -48.917 flat angles P-C4'-P energy: -31.434 tors. eta vs tors. theta energy: -60.001 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: 2, replica: 3 ===================================== Write number: 339 Temperature: 0.950000 Total energy: -676.401299 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -676.401299 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -676.401299 (E_RNA) where: Base-Base interactions energy: -466.009 where: short stacking energy: -190.627 Base-Backbone interact. energy: -1.275 local terms energy: -209.117214 where: bonds (distance) C4'-P energy: -43.774 bonds (distance) P-C4' energy: -46.616 flat angles C4'-P-C4' energy: -41.108 flat angles P-C4'-P energy: -22.760 tors. eta vs tors. theta energy: -54.860 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: 3, replica: 8 ===================================== Write number: 339 Temperature: 1.000000 Total energy: -609.699384 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.699384 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.699384 (E_RNA) where: Base-Base interactions energy: -416.052 where: short stacking energy: -177.436 Base-Backbone interact. energy: 1.014 local terms energy: -194.661419 where: bonds (distance) C4'-P energy: -35.698 bonds (distance) P-C4' energy: -41.537 flat angles C4'-P-C4' energy: -43.037 flat angles P-C4'-P energy: -26.697 tors. eta vs tors. theta energy: -47.692 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 339 Temperature: 1.050000 Total energy: -663.358549 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -663.358549 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -663.358549 (E_RNA) where: Base-Base interactions energy: -437.657 where: short stacking energy: -201.515 Base-Backbone interact. energy: -0.450 local terms energy: -225.251261 where: bonds (distance) C4'-P energy: -43.219 bonds (distance) P-C4' energy: -41.047 flat angles C4'-P-C4' energy: -45.965 flat angles P-C4'-P energy: -30.068 tors. eta vs tors. theta energy: -64.951 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: 339 Temperature: 1.100000 Total energy: -561.953500 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.953500 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.953500 (E_RNA) where: Base-Base interactions energy: -386.548 where: short stacking energy: -163.937 Base-Backbone interact. energy: -0.740 local terms energy: -174.665565 where: bonds (distance) C4'-P energy: -27.701 bonds (distance) P-C4' energy: -28.707 flat angles C4'-P-C4' energy: -44.227 flat angles P-C4'-P energy: -25.240 tors. eta vs tors. theta energy: -48.790 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: 6, replica: 1 ===================================== Write number: 339 Temperature: 1.150000 Total energy: -529.799516 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.799516 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.799516 (E_RNA) where: Base-Base interactions energy: -349.966 where: short stacking energy: -146.570 Base-Backbone interact. energy: -1.710 local terms energy: -178.122729 where: bonds (distance) C4'-P energy: -31.500 bonds (distance) P-C4' energy: -44.921 flat angles C4'-P-C4' energy: -38.729 flat angles P-C4'-P energy: -29.767 tors. eta vs tors. theta energy: -33.206 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 339 Temperature: 1.200000 Total energy: -507.998597 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -507.998597 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.998597 (E_RNA) where: Base-Base interactions energy: -316.173 where: short stacking energy: -145.597 Base-Backbone interact. energy: -0.761 local terms energy: -191.064174 where: bonds (distance) C4'-P energy: -36.185 bonds (distance) P-C4' energy: -38.285 flat angles C4'-P-C4' energy: -43.819 flat angles P-C4'-P energy: -28.292 tors. eta vs tors. theta energy: -44.482 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: 8, replica: 5 ===================================== Write number: 339 Temperature: 1.250000 Total energy: -399.910342 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -399.910342 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -399.910342 (E_RNA) where: Base-Base interactions energy: -239.532 where: short stacking energy: -106.341 Base-Backbone interact. energy: -0.923 local terms energy: -159.455635 where: bonds (distance) C4'-P energy: -40.501 bonds (distance) P-C4' energy: -36.183 flat angles C4'-P-C4' energy: -34.886 flat angles P-C4'-P energy: -26.306 tors. eta vs tors. theta energy: -21.580 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: 9, replica: 9 ===================================== Write number: 339 Temperature: 1.300000 Total energy: -316.154559 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -316.154559 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -316.154559 (E_RNA) where: Base-Base interactions energy: -176.854 where: short stacking energy: -88.726 Base-Backbone interact. energy: 0.304 local terms energy: -139.605018 where: bonds (distance) C4'-P energy: -32.374 bonds (distance) P-C4' energy: -38.403 flat angles C4'-P-C4' energy: -33.588 flat angles P-C4'-P energy: -24.481 tors. eta vs tors. theta energy: -10.760 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: 10 ===================================== Write number: 339 Temperature: 1.350000 Total energy: -284.698695 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -284.698695 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -284.698695 (E_RNA) where: Base-Base interactions energy: -138.407 where: short stacking energy: -71.630 Base-Backbone interact. energy: -1.105 local terms energy: -145.186738 where: bonds (distance) C4'-P energy: -32.578 bonds (distance) P-C4' energy: -41.640 flat angles C4'-P-C4' energy: -32.678 flat angles P-C4'-P energy: -22.085 tors. eta vs tors. theta energy: -16.206 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 340 Temperature: 0.900000 Total energy: -689.048875 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -689.048875 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -689.048875 (E_RNA) where: Base-Base interactions energy: -476.986 where: short stacking energy: -193.410 Base-Backbone interact. energy: -0.854 local terms energy: -211.208522 where: bonds (distance) C4'-P energy: -31.852 bonds (distance) P-C4' energy: -34.852 flat angles C4'-P-C4' energy: -46.035 flat angles P-C4'-P energy: -36.032 tors. eta vs tors. theta energy: -62.438 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 340 Temperature: 0.950000 Total energy: -682.417966 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -682.417966 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -682.417966 (E_RNA) where: Base-Base interactions energy: -477.311 where: short stacking energy: -188.474 Base-Backbone interact. energy: -1.064 local terms energy: -204.043416 where: bonds (distance) C4'-P energy: -34.286 bonds (distance) P-C4' energy: -47.457 flat angles C4'-P-C4' energy: -42.159 flat angles P-C4'-P energy: -29.193 tors. eta vs tors. theta energy: -50.948 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 340 Temperature: 1.000000 Total energy: -681.750491 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -681.750491 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -681.750491 (E_RNA) where: Base-Base interactions energy: -453.007 where: short stacking energy: -215.939 Base-Backbone interact. energy: 0.178 local terms energy: -228.922416 where: bonds (distance) C4'-P energy: -44.686 bonds (distance) P-C4' energy: -40.265 flat angles C4'-P-C4' energy: -45.001 flat angles P-C4'-P energy: -31.763 tors. eta vs tors. theta energy: -67.208 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 340 Temperature: 1.050000 Total energy: -620.324570 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -620.324570 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -620.324570 (E_RNA) where: Base-Base interactions energy: -420.701 where: short stacking energy: -171.825 Base-Backbone interact. energy: -0.330 local terms energy: -199.292733 where: bonds (distance) C4'-P energy: -39.230 bonds (distance) P-C4' energy: -44.943 flat angles C4'-P-C4' energy: -37.702 flat angles P-C4'-P energy: -26.042 tors. eta vs tors. theta energy: -51.376 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: 1 ===================================== Write number: 340 Temperature: 1.100000 Total energy: -575.188060 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.188060 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.188060 (E_RNA) where: Base-Base interactions energy: -387.112 where: short stacking energy: -171.045 Base-Backbone interact. energy: -0.468 local terms energy: -187.608599 where: bonds (distance) C4'-P energy: -30.611 bonds (distance) P-C4' energy: -37.050 flat angles C4'-P-C4' energy: -44.436 flat angles P-C4'-P energy: -32.638 tors. eta vs tors. theta energy: -42.873 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 340 Temperature: 1.150000 Total energy: -515.995500 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.995500 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.995500 (E_RNA) where: Base-Base interactions energy: -353.291 where: short stacking energy: -141.179 Base-Backbone interact. energy: 0.822 local terms energy: -163.526683 where: bonds (distance) C4'-P energy: -35.165 bonds (distance) P-C4' energy: -35.454 flat angles C4'-P-C4' energy: -34.918 flat angles P-C4'-P energy: -23.070 tors. eta vs tors. theta energy: -34.920 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: 2 ===================================== Write number: 340 Temperature: 1.200000 Total energy: -506.363976 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -506.363976 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.363976 (E_RNA) where: Base-Base interactions energy: -326.272 where: short stacking energy: -140.828 Base-Backbone interact. energy: -0.365 local terms energy: -179.727620 where: bonds (distance) C4'-P energy: -41.824 bonds (distance) P-C4' energy: -40.875 flat angles C4'-P-C4' energy: -32.684 flat angles P-C4'-P energy: -23.099 tors. eta vs tors. theta energy: -41.245 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: 5 ===================================== Write number: 340 Temperature: 1.250000 Total energy: -405.090387 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -405.090387 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -405.090387 (E_RNA) where: Base-Base interactions energy: -256.304 where: short stacking energy: -120.561 Base-Backbone interact. energy: 2.811 local terms energy: -151.597575 where: bonds (distance) C4'-P energy: -35.953 bonds (distance) P-C4' energy: -33.421 flat angles C4'-P-C4' energy: -30.502 flat angles P-C4'-P energy: -24.544 tors. eta vs tors. theta energy: -27.177 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 340 Temperature: 1.300000 Total energy: -294.407966 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -294.407966 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -294.407966 (E_RNA) where: Base-Base interactions energy: -176.019 where: short stacking energy: -86.668 Base-Backbone interact. energy: -0.353 local terms energy: -118.035699 where: bonds (distance) C4'-P energy: -26.421 bonds (distance) P-C4' energy: -38.434 flat angles C4'-P-C4' energy: -34.859 flat angles P-C4'-P energy: -8.878 tors. eta vs tors. theta energy: -9.443 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: 10, replica: 10 ===================================== Write number: 340 Temperature: 1.350000 Total energy: -293.314657 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -293.314657 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -293.314657 (E_RNA) where: Base-Base interactions energy: -173.584 where: short stacking energy: -78.050 Base-Backbone interact. energy: 1.139 local terms energy: -120.869335 where: bonds (distance) C4'-P energy: -33.283 bonds (distance) P-C4' energy: -29.085 flat angles C4'-P-C4' energy: -32.682 flat angles P-C4'-P energy: -18.424 tors. eta vs tors. theta energy: -7.396 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: 341 Temperature: 0.900000 Total energy: -709.993951 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -709.993951 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -709.993951 (E_RNA) where: Base-Base interactions energy: -497.106 where: short stacking energy: -201.290 Base-Backbone interact. energy: -1.473 local terms energy: -211.414279 where: bonds (distance) C4'-P energy: -34.517 bonds (distance) P-C4' energy: -45.112 flat angles C4'-P-C4' energy: -45.384 flat angles P-C4'-P energy: -27.424 tors. eta vs tors. theta energy: -58.978 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 341 Temperature: 0.950000 Total energy: -681.835375 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -681.835375 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -681.835375 (E_RNA) where: Base-Base interactions energy: -464.778 where: short stacking energy: -196.570 Base-Backbone interact. energy: -0.192 local terms energy: -216.865670 where: bonds (distance) C4'-P energy: -39.727 bonds (distance) P-C4' energy: -42.987 flat angles C4'-P-C4' energy: -47.969 flat angles P-C4'-P energy: -22.330 tors. eta vs tors. theta energy: -63.852 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 341 Temperature: 1.000000 Total energy: -680.369746 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -680.369746 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -680.369746 (E_RNA) where: Base-Base interactions energy: -468.031 where: short stacking energy: -191.326 Base-Backbone interact. energy: -0.116 local terms energy: -212.222051 where: bonds (distance) C4'-P energy: -36.309 bonds (distance) P-C4' energy: -44.213 flat angles C4'-P-C4' energy: -40.508 flat angles P-C4'-P energy: -34.275 tors. eta vs tors. theta energy: -56.917 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: 4, replica: 8 ===================================== Write number: 341 Temperature: 1.050000 Total energy: -600.802862 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.802862 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.802862 (E_RNA) where: Base-Base interactions energy: -403.008 where: short stacking energy: -160.824 Base-Backbone interact. energy: -0.114 local terms energy: -197.680822 where: bonds (distance) C4'-P energy: -40.016 bonds (distance) P-C4' energy: -45.050 flat angles C4'-P-C4' energy: -43.157 flat angles P-C4'-P energy: -19.659 tors. eta vs tors. theta energy: -49.800 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: 1 ===================================== Write number: 341 Temperature: 1.100000 Total energy: -569.945886 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.945886 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.945886 (E_RNA) where: Base-Base interactions energy: -389.197 where: short stacking energy: -164.480 Base-Backbone interact. energy: -0.324 local terms energy: -180.424213 where: bonds (distance) C4'-P energy: -33.198 bonds (distance) P-C4' energy: -44.527 flat angles C4'-P-C4' energy: -44.596 flat angles P-C4'-P energy: -14.750 tors. eta vs tors. theta energy: -43.354 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 341 Temperature: 1.150000 Total energy: -539.015327 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.015327 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.015327 (E_RNA) where: Base-Base interactions energy: -361.482 where: short stacking energy: -153.954 Base-Backbone interact. energy: 0.860 local terms energy: -178.393509 where: bonds (distance) C4'-P energy: -39.503 bonds (distance) P-C4' energy: -32.877 flat angles C4'-P-C4' energy: -27.750 flat angles P-C4'-P energy: -29.904 tors. eta vs tors. theta energy: -48.359 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: 6 ===================================== Write number: 341 Temperature: 1.200000 Total energy: -472.844615 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -472.844615 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -472.844615 (E_RNA) where: Base-Base interactions energy: -329.034 where: short stacking energy: -141.233 Base-Backbone interact. energy: -0.863 local terms energy: -142.947956 where: bonds (distance) C4'-P energy: -31.304 bonds (distance) P-C4' energy: -33.268 flat angles C4'-P-C4' energy: -40.843 flat angles P-C4'-P energy: -17.356 tors. eta vs tors. theta energy: -20.177 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: 5 ===================================== Write number: 341 Temperature: 1.250000 Total energy: -413.531128 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -413.531128 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -413.531128 (E_RNA) where: Base-Base interactions energy: -263.925 where: short stacking energy: -117.781 Base-Backbone interact. energy: -1.635 local terms energy: -147.970722 where: bonds (distance) C4'-P energy: -37.732 bonds (distance) P-C4' energy: -29.668 flat angles C4'-P-C4' energy: -27.204 flat angles P-C4'-P energy: -24.779 tors. eta vs tors. theta energy: -28.587 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 341 Temperature: 1.300000 Total energy: -299.315700 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -299.315700 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -299.315700 (E_RNA) where: Base-Base interactions energy: -167.333 where: short stacking energy: -84.935 Base-Backbone interact. energy: -1.296 local terms energy: -130.686628 where: bonds (distance) C4'-P energy: -35.880 bonds (distance) P-C4' energy: -40.323 flat angles C4'-P-C4' energy: -34.406 flat angles P-C4'-P energy: -16.738 tors. eta vs tors. theta energy: -3.340 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: 10 ===================================== Write number: 341 Temperature: 1.350000 Total energy: -283.485723 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -283.485723 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -283.485723 (E_RNA) where: Base-Base interactions energy: -166.095 where: short stacking energy: -85.274 Base-Backbone interact. energy: 0.157 local terms energy: -117.547808 where: bonds (distance) C4'-P energy: -32.050 bonds (distance) P-C4' energy: -33.239 flat angles C4'-P-C4' energy: -30.372 flat angles P-C4'-P energy: -22.015 tors. eta vs tors. theta energy: 0.128 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 342 Temperature: 0.900000 Total energy: -701.265557 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -701.265557 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -701.265557 (E_RNA) where: Base-Base interactions energy: -473.662 where: short stacking energy: -200.398 Base-Backbone interact. energy: -1.219 local terms energy: -226.384521 where: bonds (distance) C4'-P energy: -41.118 bonds (distance) P-C4' energy: -37.823 flat angles C4'-P-C4' energy: -52.778 flat angles P-C4'-P energy: -31.176 tors. eta vs tors. theta energy: -63.489 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 342 Temperature: 0.950000 Total energy: -693.218168 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -693.218168 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -693.218168 (E_RNA) where: Base-Base interactions energy: -474.470 where: short stacking energy: -211.968 Base-Backbone interact. energy: -1.214 local terms energy: -217.534307 where: bonds (distance) C4'-P energy: -40.672 bonds (distance) P-C4' energy: -42.582 flat angles C4'-P-C4' energy: -45.497 flat angles P-C4'-P energy: -28.953 tors. eta vs tors. theta energy: -59.831 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 342 Temperature: 1.000000 Total energy: -679.320933 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -679.320933 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -679.320933 (E_RNA) where: Base-Base interactions energy: -473.796 where: short stacking energy: -193.672 Base-Backbone interact. energy: -1.036 local terms energy: -204.489018 where: bonds (distance) C4'-P energy: -39.635 bonds (distance) P-C4' energy: -28.471 flat angles C4'-P-C4' energy: -44.799 flat angles P-C4'-P energy: -35.648 tors. eta vs tors. theta energy: -55.936 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: 8 ===================================== Write number: 342 Temperature: 1.050000 Total energy: -606.159727 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.159727 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.159727 (E_RNA) where: Base-Base interactions energy: -395.692 where: short stacking energy: -185.577 Base-Backbone interact. energy: -0.194 local terms energy: -210.273558 where: bonds (distance) C4'-P energy: -41.750 bonds (distance) P-C4' energy: -42.920 flat angles C4'-P-C4' energy: -42.270 flat angles P-C4'-P energy: -31.854 tors. eta vs tors. theta energy: -51.479 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: 1 ===================================== Write number: 342 Temperature: 1.100000 Total energy: -581.670209 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.670209 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.670209 (E_RNA) where: Base-Base interactions energy: -382.916 where: short stacking energy: -164.150 Base-Backbone interact. energy: -2.171 local terms energy: -196.583193 where: bonds (distance) C4'-P energy: -43.716 bonds (distance) P-C4' energy: -42.466 flat angles C4'-P-C4' energy: -40.283 flat angles P-C4'-P energy: -28.572 tors. eta vs tors. theta energy: -41.547 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 342 Temperature: 1.150000 Total energy: -537.542717 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.542717 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.542717 (E_RNA) where: Base-Base interactions energy: -353.175 where: short stacking energy: -161.778 Base-Backbone interact. energy: -0.117 local terms energy: -184.250933 where: bonds (distance) C4'-P energy: -32.115 bonds (distance) P-C4' energy: -36.358 flat angles C4'-P-C4' energy: -32.435 flat angles P-C4'-P energy: -28.063 tors. eta vs tors. theta energy: -55.280 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: 7, replica: 6 ===================================== Write number: 342 Temperature: 1.200000 Total energy: -482.434085 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -482.434085 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -482.434085 (E_RNA) where: Base-Base interactions energy: -322.178 where: short stacking energy: -121.454 Base-Backbone interact. energy: -0.482 local terms energy: -159.773994 where: bonds (distance) C4'-P energy: -32.652 bonds (distance) P-C4' energy: -32.350 flat angles C4'-P-C4' energy: -31.222 flat angles P-C4'-P energy: -27.475 tors. eta vs tors. theta energy: -36.075 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: 8, replica: 5 ===================================== Write number: 342 Temperature: 1.250000 Total energy: -383.033669 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -383.033669 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -383.033669 (E_RNA) where: Base-Base interactions energy: -230.192 where: short stacking energy: -108.739 Base-Backbone interact. energy: -1.036 local terms energy: -151.805712 where: bonds (distance) C4'-P energy: -30.653 bonds (distance) P-C4' energy: -38.758 flat angles C4'-P-C4' energy: -38.058 flat angles P-C4'-P energy: -24.359 tors. eta vs tors. theta energy: -19.978 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: 9, replica: 9 ===================================== Write number: 342 Temperature: 1.300000 Total energy: -307.019491 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -307.019491 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -307.019491 (E_RNA) where: Base-Base interactions energy: -172.864 where: short stacking energy: -88.237 Base-Backbone interact. energy: 0.195 local terms energy: -134.350916 where: bonds (distance) C4'-P energy: -36.763 bonds (distance) P-C4' energy: -33.696 flat angles C4'-P-C4' energy: -36.566 flat angles P-C4'-P energy: -15.335 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: 10, replica: 10 ===================================== Write number: 342 Temperature: 1.350000 Total energy: -265.893454 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -265.893454 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -265.893454 (E_RNA) where: Base-Base interactions energy: -151.150 where: short stacking energy: -76.237 Base-Backbone interact. energy: 1.332 local terms energy: -116.075681 where: bonds (distance) C4'-P energy: -32.199 bonds (distance) P-C4' energy: -23.874 flat angles C4'-P-C4' energy: -22.566 flat angles P-C4'-P energy: -23.060 tors. eta vs tors. theta energy: -14.377 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 343 Temperature: 0.900000 Total energy: -701.387266 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -701.387266 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -701.387266 (E_RNA) where: Base-Base interactions energy: -480.800 where: short stacking energy: -203.296 Base-Backbone interact. energy: 0.055 local terms energy: -220.641754 where: bonds (distance) C4'-P energy: -43.025 bonds (distance) P-C4' energy: -41.996 flat angles C4'-P-C4' energy: -47.866 flat angles P-C4'-P energy: -29.853 tors. eta vs tors. theta energy: -57.902 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 343 Temperature: 0.950000 Total energy: -678.845312 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -678.845312 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -678.845312 (E_RNA) where: Base-Base interactions energy: -466.108 where: short stacking energy: -193.874 Base-Backbone interact. energy: -0.485 local terms energy: -212.252089 where: bonds (distance) C4'-P energy: -33.767 bonds (distance) P-C4' energy: -44.797 flat angles C4'-P-C4' energy: -45.660 flat angles P-C4'-P energy: -23.871 tors. eta vs tors. theta energy: -64.158 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 343 Temperature: 1.000000 Total energy: -675.077178 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -675.077178 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -675.077178 (E_RNA) where: Base-Base interactions energy: -462.269 where: short stacking energy: -185.590 Base-Backbone interact. energy: -1.958 local terms energy: -210.850960 where: bonds (distance) C4'-P energy: -37.705 bonds (distance) P-C4' energy: -41.372 flat angles C4'-P-C4' energy: -44.119 flat angles P-C4'-P energy: -35.078 tors. eta vs tors. theta energy: -52.578 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: 343 Temperature: 1.050000 Total energy: -604.855857 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.855857 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.855857 (E_RNA) where: Base-Base interactions energy: -410.032 where: short stacking energy: -171.909 Base-Backbone interact. energy: -0.112 local terms energy: -194.711501 where: bonds (distance) C4'-P energy: -28.540 bonds (distance) P-C4' energy: -41.276 flat angles C4'-P-C4' energy: -48.467 flat angles P-C4'-P energy: -28.793 tors. eta vs tors. theta energy: -47.636 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 343 Temperature: 1.100000 Total energy: -580.438209 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.438209 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.438209 (E_RNA) where: Base-Base interactions energy: -396.317 where: short stacking energy: -178.005 Base-Backbone interact. energy: -2.165 local terms energy: -181.956118 where: bonds (distance) C4'-P energy: -30.180 bonds (distance) P-C4' energy: -40.618 flat angles C4'-P-C4' energy: -41.221 flat angles P-C4'-P energy: -19.916 tors. eta vs tors. theta energy: -50.021 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: 6, replica: 2 ===================================== Write number: 343 Temperature: 1.150000 Total energy: -544.406998 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.406998 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.406998 (E_RNA) where: Base-Base interactions energy: -357.725 where: short stacking energy: -152.812 Base-Backbone interact. energy: -0.163 local terms energy: -186.519622 where: bonds (distance) C4'-P energy: -39.039 bonds (distance) P-C4' energy: -36.437 flat angles C4'-P-C4' energy: -39.416 flat angles P-C4'-P energy: -22.718 tors. eta vs tors. theta energy: -48.910 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 343 Temperature: 1.200000 Total energy: -485.253044 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -485.253044 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -485.253044 (E_RNA) where: Base-Base interactions energy: -322.532 where: short stacking energy: -141.483 Base-Backbone interact. energy: -0.785 local terms energy: -161.936484 where: bonds (distance) C4'-P energy: -35.148 bonds (distance) P-C4' energy: -40.151 flat angles C4'-P-C4' energy: -38.524 flat angles P-C4'-P energy: -16.897 tors. eta vs tors. theta energy: -31.216 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 343 Temperature: 1.250000 Total energy: -367.487131 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -367.487131 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -367.487131 (E_RNA) where: Base-Base interactions energy: -216.777 where: short stacking energy: -106.586 Base-Backbone interact. energy: -1.546 local terms energy: -149.163990 where: bonds (distance) C4'-P energy: -29.739 bonds (distance) P-C4' energy: -42.584 flat angles C4'-P-C4' energy: -39.221 flat angles P-C4'-P energy: -21.593 tors. eta vs tors. theta energy: -16.027 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: 9 ===================================== Write number: 343 Temperature: 1.300000 Total energy: -303.695522 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -303.695522 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -303.695522 (E_RNA) where: Base-Base interactions energy: -185.779 where: short stacking energy: -92.010 Base-Backbone interact. energy: 0.326 local terms energy: -118.242270 where: bonds (distance) C4'-P energy: -25.484 bonds (distance) P-C4' energy: -38.913 flat angles C4'-P-C4' energy: -28.413 flat angles P-C4'-P energy: -22.372 tors. eta vs tors. theta energy: -3.060 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 343 Temperature: 1.350000 Total energy: -310.621689 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -310.621689 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -310.621689 (E_RNA) where: Base-Base interactions energy: -171.566 where: short stacking energy: -75.700 Base-Backbone interact. energy: -1.035 local terms energy: -138.020467 where: bonds (distance) C4'-P energy: -37.865 bonds (distance) P-C4' energy: -36.129 flat angles C4'-P-C4' energy: -36.066 flat angles P-C4'-P energy: -21.684 tors. eta vs tors. theta energy: -6.277 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: 4 ===================================== Write number: 344 Temperature: 0.900000 Total energy: -696.010069 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -696.010069 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -696.010069 (E_RNA) where: Base-Base interactions energy: -476.856 where: short stacking energy: -200.051 Base-Backbone interact. energy: -1.670 local terms energy: -217.484202 where: bonds (distance) C4'-P energy: -39.437 bonds (distance) P-C4' energy: -46.344 flat angles C4'-P-C4' energy: -46.132 flat angles P-C4'-P energy: -27.353 tors. eta vs tors. theta energy: -58.218 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: 7 ===================================== Write number: 344 Temperature: 0.950000 Total energy: -680.727596 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -680.727596 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -680.727596 (E_RNA) where: Base-Base interactions energy: -470.210 where: short stacking energy: -194.579 Base-Backbone interact. energy: -1.808 local terms energy: -208.709497 where: bonds (distance) C4'-P energy: -30.197 bonds (distance) P-C4' energy: -39.809 flat angles C4'-P-C4' energy: -47.926 flat angles P-C4'-P energy: -28.306 tors. eta vs tors. theta energy: -62.471 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 344 Temperature: 1.000000 Total energy: -618.091285 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -618.091285 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -618.091285 (E_RNA) where: Base-Base interactions energy: -419.584 where: short stacking energy: -179.872 Base-Backbone interact. energy: -0.169 local terms energy: -198.338460 where: bonds (distance) C4'-P energy: -39.207 bonds (distance) P-C4' energy: -42.305 flat angles C4'-P-C4' energy: -47.450 flat angles P-C4'-P energy: -18.902 tors. eta vs tors. theta energy: -50.474 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 344 Temperature: 1.050000 Total energy: -653.055645 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -653.055645 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -653.055645 (E_RNA) where: Base-Base interactions energy: -448.333 where: short stacking energy: -182.752 Base-Backbone interact. energy: -0.084 local terms energy: -204.638181 where: bonds (distance) C4'-P energy: -36.563 bonds (distance) P-C4' energy: -41.273 flat angles C4'-P-C4' energy: -47.181 flat angles P-C4'-P energy: -25.480 tors. eta vs tors. theta energy: -54.142 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 344 Temperature: 1.100000 Total energy: -568.664377 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.664377 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.664377 (E_RNA) where: Base-Base interactions energy: -384.765 where: short stacking energy: -165.522 Base-Backbone interact. energy: -0.304 local terms energy: -183.595430 where: bonds (distance) C4'-P energy: -39.184 bonds (distance) P-C4' energy: -38.079 flat angles C4'-P-C4' energy: -35.950 flat angles P-C4'-P energy: -29.248 tors. eta vs tors. theta energy: -41.134 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 344 Temperature: 1.150000 Total energy: -573.092282 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.092282 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.092282 (E_RNA) where: Base-Base interactions energy: -392.918 where: short stacking energy: -170.920 Base-Backbone interact. energy: -0.241 local terms energy: -179.932904 where: bonds (distance) C4'-P energy: -33.251 bonds (distance) P-C4' energy: -25.351 flat angles C4'-P-C4' energy: -42.571 flat angles P-C4'-P energy: -25.239 tors. eta vs tors. theta energy: -53.521 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: 6 ===================================== Write number: 344 Temperature: 1.200000 Total energy: -499.278458 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -499.278458 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.278458 (E_RNA) where: Base-Base interactions energy: -334.617 where: short stacking energy: -138.747 Base-Backbone interact. energy: -0.449 local terms energy: -164.212335 where: bonds (distance) C4'-P energy: -32.182 bonds (distance) P-C4' energy: -41.717 flat angles C4'-P-C4' energy: -37.169 flat angles P-C4'-P energy: -17.787 tors. eta vs tors. theta energy: -35.357 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 344 Temperature: 1.250000 Total energy: -399.018663 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -399.018663 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -399.018663 (E_RNA) where: Base-Base interactions energy: -260.408 where: short stacking energy: -122.711 Base-Backbone interact. energy: 2.531 local terms energy: -141.140763 where: bonds (distance) C4'-P energy: -33.455 bonds (distance) P-C4' energy: -30.067 flat angles C4'-P-C4' energy: -30.816 flat angles P-C4'-P energy: -24.779 tors. eta vs tors. theta energy: -22.024 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: 9, replica: 10 ===================================== Write number: 344 Temperature: 1.300000 Total energy: -306.634146 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -306.634146 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -306.634146 (E_RNA) where: Base-Base interactions energy: -156.327 where: short stacking energy: -81.938 Base-Backbone interact. energy: -0.030 local terms energy: -150.276560 where: bonds (distance) C4'-P energy: -32.774 bonds (distance) P-C4' energy: -34.816 flat angles C4'-P-C4' energy: -36.199 flat angles P-C4'-P energy: -27.430 tors. eta vs tors. theta energy: -19.057 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 344 Temperature: 1.350000 Total energy: -289.371544 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -289.371544 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -289.371544 (E_RNA) where: Base-Base interactions energy: -186.710 where: short stacking energy: -92.811 Base-Backbone interact. energy: 0.389 local terms energy: -103.051054 where: bonds (distance) C4'-P energy: -23.453 bonds (distance) P-C4' energy: -43.835 flat angles C4'-P-C4' energy: -10.789 flat angles P-C4'-P energy: -19.813 tors. eta vs tors. theta energy: -5.161 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: 1, replica: 4 ===================================== Write number: 345 Temperature: 0.900000 Total energy: -708.218356 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -708.218356 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -708.218356 (E_RNA) where: Base-Base interactions energy: -483.132 where: short stacking energy: -210.511 Base-Backbone interact. energy: -0.495 local terms energy: -224.591607 where: bonds (distance) C4'-P energy: -37.403 bonds (distance) P-C4' energy: -42.224 flat angles C4'-P-C4' energy: -47.786 flat angles P-C4'-P energy: -30.351 tors. eta vs tors. theta energy: -66.828 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 345 Temperature: 0.950000 Total energy: -698.351918 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -698.351918 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -698.351918 (E_RNA) where: Base-Base interactions energy: -473.560 where: short stacking energy: -194.451 Base-Backbone interact. energy: -0.877 local terms energy: -223.914933 where: bonds (distance) C4'-P energy: -40.101 bonds (distance) P-C4' energy: -41.789 flat angles C4'-P-C4' energy: -46.123 flat angles P-C4'-P energy: -31.802 tors. eta vs tors. theta energy: -64.101 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 345 Temperature: 1.000000 Total energy: -617.475338 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -617.475338 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -617.475338 (E_RNA) where: Base-Base interactions energy: -415.028 where: short stacking energy: -166.916 Base-Backbone interact. energy: -0.510 local terms energy: -201.937513 where: bonds (distance) C4'-P energy: -39.021 bonds (distance) P-C4' energy: -37.752 flat angles C4'-P-C4' energy: -43.409 flat angles P-C4'-P energy: -29.745 tors. eta vs tors. theta energy: -52.010 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 345 Temperature: 1.050000 Total energy: -663.617479 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -663.617479 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -663.617479 (E_RNA) where: Base-Base interactions energy: -466.756 where: short stacking energy: -179.335 Base-Backbone interact. energy: -0.349 local terms energy: -196.512393 where: bonds (distance) C4'-P energy: -29.009 bonds (distance) P-C4' energy: -44.956 flat angles C4'-P-C4' energy: -41.266 flat angles P-C4'-P energy: -28.645 tors. eta vs tors. theta energy: -52.635 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: 5, replica: 1 ===================================== Write number: 345 Temperature: 1.100000 Total energy: -600.412612 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.412612 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.412612 (E_RNA) where: Base-Base interactions energy: -413.704 where: short stacking energy: -181.728 Base-Backbone interact. energy: -0.131 local terms energy: -186.577487 where: bonds (distance) C4'-P energy: -31.099 bonds (distance) P-C4' energy: -31.725 flat angles C4'-P-C4' energy: -47.553 flat angles P-C4'-P energy: -25.819 tors. eta vs tors. theta energy: -50.382 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 345 Temperature: 1.150000 Total energy: -560.967338 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.967338 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.967338 (E_RNA) where: Base-Base interactions energy: -372.401 where: short stacking energy: -164.825 Base-Backbone interact. energy: -0.495 local terms energy: -188.070946 where: bonds (distance) C4'-P energy: -31.611 bonds (distance) P-C4' energy: -35.460 flat angles C4'-P-C4' energy: -37.903 flat angles P-C4'-P energy: -30.661 tors. eta vs tors. theta energy: -52.437 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: 6 ===================================== Write number: 345 Temperature: 1.200000 Total energy: -517.366056 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.366056 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.366056 (E_RNA) where: Base-Base interactions energy: -333.374 where: short stacking energy: -137.371 Base-Backbone interact. energy: 1.769 local terms energy: -185.761039 where: bonds (distance) C4'-P energy: -33.255 bonds (distance) P-C4' energy: -39.708 flat angles C4'-P-C4' energy: -45.635 flat angles P-C4'-P energy: -27.086 tors. eta vs tors. theta energy: -40.078 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: 345 Temperature: 1.250000 Total energy: -401.911746 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -401.911746 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -401.911746 (E_RNA) where: Base-Base interactions energy: -243.727 where: short stacking energy: -120.344 Base-Backbone interact. energy: -0.306 local terms energy: -157.878245 where: bonds (distance) C4'-P energy: -37.102 bonds (distance) P-C4' energy: -39.685 flat angles C4'-P-C4' energy: -37.903 flat angles P-C4'-P energy: -20.447 tors. eta vs tors. theta energy: -22.741 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 345 Temperature: 1.300000 Total energy: -309.069659 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -309.069659 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -309.069659 (E_RNA) where: Base-Base interactions energy: -165.855 where: short stacking energy: -87.248 Base-Backbone interact. energy: -0.435 local terms energy: -142.780425 where: bonds (distance) C4'-P energy: -33.816 bonds (distance) P-C4' energy: -33.305 flat angles C4'-P-C4' energy: -34.350 flat angles P-C4'-P energy: -24.083 tors. eta vs tors. theta energy: -17.226 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: 9 ===================================== Write number: 345 Temperature: 1.350000 Total energy: -286.763548 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -286.763548 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -286.763548 (E_RNA) where: Base-Base interactions energy: -168.638 where: short stacking energy: -88.621 Base-Backbone interact. energy: 0.661 local terms energy: -118.786639 where: bonds (distance) C4'-P energy: -36.245 bonds (distance) P-C4' energy: -27.435 flat angles C4'-P-C4' energy: -34.497 flat angles P-C4'-P energy: -9.189 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: 1, replica: 4 ===================================== Write number: 346 Temperature: 0.900000 Total energy: -713.522582 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -713.522582 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -713.522582 (E_RNA) where: Base-Base interactions energy: -492.858 where: short stacking energy: -211.627 Base-Backbone interact. energy: -2.510 local terms energy: -218.154781 where: bonds (distance) C4'-P energy: -40.988 bonds (distance) P-C4' energy: -37.282 flat angles C4'-P-C4' energy: -41.166 flat angles P-C4'-P energy: -33.075 tors. eta vs tors. theta energy: -65.644 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 346 Temperature: 0.950000 Total energy: -692.502641 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -692.502641 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -692.502641 (E_RNA) where: Base-Base interactions energy: -475.762 where: short stacking energy: -196.568 Base-Backbone interact. energy: -1.028 local terms energy: -215.712537 where: bonds (distance) C4'-P energy: -41.050 bonds (distance) P-C4' energy: -40.448 flat angles C4'-P-C4' energy: -42.592 flat angles P-C4'-P energy: -28.654 tors. eta vs tors. theta energy: -62.968 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 346 Temperature: 1.000000 Total energy: -683.138212 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -683.138212 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -683.138212 (E_RNA) where: Base-Base interactions energy: -468.392 where: short stacking energy: -195.678 Base-Backbone interact. energy: -0.712 local terms energy: -214.034430 where: bonds (distance) C4'-P energy: -41.755 bonds (distance) P-C4' energy: -41.023 flat angles C4'-P-C4' energy: -41.897 flat angles P-C4'-P energy: -31.501 tors. eta vs tors. theta energy: -57.859 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 346 Temperature: 1.050000 Total energy: -608.077584 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.077584 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.077584 (E_RNA) where: Base-Base interactions energy: -418.557 where: short stacking energy: -177.200 Base-Backbone interact. energy: -0.417 local terms energy: -189.104158 where: bonds (distance) C4'-P energy: -42.177 bonds (distance) P-C4' energy: -35.607 flat angles C4'-P-C4' energy: -43.955 flat angles P-C4'-P energy: -17.948 tors. eta vs tors. theta energy: -49.418 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: 5, replica: 1 ===================================== Write number: 346 Temperature: 1.100000 Total energy: -571.893727 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.893727 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.893727 (E_RNA) where: Base-Base interactions energy: -385.715 where: short stacking energy: -162.205 Base-Backbone interact. energy: -1.074 local terms energy: -185.104512 where: bonds (distance) C4'-P energy: -38.686 bonds (distance) P-C4' energy: -38.725 flat angles C4'-P-C4' energy: -37.484 flat angles P-C4'-P energy: -22.135 tors. eta vs tors. theta energy: -48.075 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: 2 ===================================== Write number: 346 Temperature: 1.150000 Total energy: -527.338748 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.338748 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.338748 (E_RNA) where: Base-Base interactions energy: -343.422 where: short stacking energy: -153.017 Base-Backbone interact. energy: -0.158 local terms energy: -183.757988 where: bonds (distance) C4'-P energy: -40.099 bonds (distance) P-C4' energy: -41.779 flat angles C4'-P-C4' energy: -41.675 flat angles P-C4'-P energy: -19.719 tors. eta vs tors. theta energy: -40.486 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: 6 ===================================== Write number: 346 Temperature: 1.200000 Total energy: -505.563241 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -505.563241 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.563241 (E_RNA) where: Base-Base interactions energy: -337.743 where: short stacking energy: -139.993 Base-Backbone interact. energy: 0.220 local terms energy: -168.039344 where: bonds (distance) C4'-P energy: -32.762 bonds (distance) P-C4' energy: -31.292 flat angles C4'-P-C4' energy: -43.429 flat angles P-C4'-P energy: -20.703 tors. eta vs tors. theta energy: -39.853 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: 8, replica: 5 ===================================== Write number: 346 Temperature: 1.250000 Total energy: -392.126752 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -392.126752 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -392.126752 (E_RNA) where: Base-Base interactions energy: -249.455 where: short stacking energy: -110.784 Base-Backbone interact. energy: 1.354 local terms energy: -144.026320 where: bonds (distance) C4'-P energy: -26.654 bonds (distance) P-C4' energy: -32.669 flat angles C4'-P-C4' energy: -34.644 flat angles P-C4'-P energy: -25.495 tors. eta vs tors. theta energy: -24.564 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: 9 ===================================== Write number: 346 Temperature: 1.300000 Total energy: -299.837525 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -299.837525 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -299.837525 (E_RNA) where: Base-Base interactions energy: -177.208 where: short stacking energy: -92.713 Base-Backbone interact. energy: -0.083 local terms energy: -122.546275 where: bonds (distance) C4'-P energy: -32.266 bonds (distance) P-C4' energy: -37.961 flat angles C4'-P-C4' energy: -16.724 flat angles P-C4'-P energy: -22.752 tors. eta vs tors. theta energy: -12.842 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 346 Temperature: 1.350000 Total energy: -306.599763 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -306.599763 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -306.599763 (E_RNA) where: Base-Base interactions energy: -176.800 where: short stacking energy: -93.133 Base-Backbone interact. energy: -0.202 local terms energy: -129.598508 where: bonds (distance) C4'-P energy: -33.652 bonds (distance) P-C4' energy: -29.763 flat angles C4'-P-C4' energy: -31.628 flat angles P-C4'-P energy: -16.428 tors. eta vs tors. theta energy: -18.128 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 347 Temperature: 0.900000 Total energy: -711.051016 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -711.051016 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -711.051016 (E_RNA) where: Base-Base interactions energy: -490.600 where: short stacking energy: -197.734 Base-Backbone interact. energy: -0.756 local terms energy: -219.695483 where: bonds (distance) C4'-P energy: -39.539 bonds (distance) P-C4' energy: -38.702 flat angles C4'-P-C4' energy: -51.458 flat angles P-C4'-P energy: -29.799 tors. eta vs tors. theta energy: -60.197 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: 347 Temperature: 0.950000 Total energy: -689.678806 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -689.678806 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -689.678806 (E_RNA) where: Base-Base interactions energy: -477.362 where: short stacking energy: -186.813 Base-Backbone interact. energy: -1.870 local terms energy: -210.447200 where: bonds (distance) C4'-P energy: -43.252 bonds (distance) P-C4' energy: -38.371 flat angles C4'-P-C4' energy: -42.989 flat angles P-C4'-P energy: -29.180 tors. eta vs tors. theta energy: -56.654 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 347 Temperature: 1.000000 Total energy: -675.093134 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -675.093134 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -675.093134 (E_RNA) where: Base-Base interactions energy: -467.191 where: short stacking energy: -190.336 Base-Backbone interact. energy: 0.530 local terms energy: -208.432323 where: bonds (distance) C4'-P energy: -40.993 bonds (distance) P-C4' energy: -42.441 flat angles C4'-P-C4' energy: -41.975 flat angles P-C4'-P energy: -27.382 tors. eta vs tors. theta energy: -55.642 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 347 Temperature: 1.050000 Total energy: -617.118742 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -617.118742 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -617.118742 (E_RNA) where: Base-Base interactions energy: -423.264 where: short stacking energy: -187.526 Base-Backbone interact. energy: -0.760 local terms energy: -193.094732 where: bonds (distance) C4'-P energy: -32.788 bonds (distance) P-C4' energy: -42.410 flat angles C4'-P-C4' energy: -31.262 flat angles P-C4'-P energy: -23.999 tors. eta vs tors. theta energy: -62.637 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 347 Temperature: 1.100000 Total energy: -551.230481 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.230481 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.230481 (E_RNA) where: Base-Base interactions energy: -372.982 where: short stacking energy: -145.789 Base-Backbone interact. energy: -0.759 local terms energy: -177.489859 where: bonds (distance) C4'-P energy: -32.316 bonds (distance) P-C4' energy: -38.266 flat angles C4'-P-C4' energy: -43.368 flat angles P-C4'-P energy: -22.222 tors. eta vs tors. theta energy: -41.318 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: 2 ===================================== Write number: 347 Temperature: 1.150000 Total energy: -562.609876 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.609876 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.609876 (E_RNA) where: Base-Base interactions energy: -371.448 where: short stacking energy: -161.521 Base-Backbone interact. energy: -0.857 local terms energy: -190.305085 where: bonds (distance) C4'-P energy: -30.861 bonds (distance) P-C4' energy: -40.608 flat angles C4'-P-C4' energy: -39.211 flat angles P-C4'-P energy: -30.238 tors. eta vs tors. theta energy: -49.387 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: 6 ===================================== Write number: 347 Temperature: 1.200000 Total energy: -502.475883 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -502.475883 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.475883 (E_RNA) where: Base-Base interactions energy: -345.193 where: short stacking energy: -155.912 Base-Backbone interact. energy: -0.448 local terms energy: -156.834964 where: bonds (distance) C4'-P energy: -27.572 bonds (distance) P-C4' energy: -37.192 flat angles C4'-P-C4' energy: -32.232 flat angles P-C4'-P energy: -21.996 tors. eta vs tors. theta energy: -37.843 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 347 Temperature: 1.250000 Total energy: -344.695746 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -344.695746 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -344.695746 (E_RNA) where: Base-Base interactions energy: -207.681 where: short stacking energy: -93.298 Base-Backbone interact. energy: 3.001 local terms energy: -140.016012 where: bonds (distance) C4'-P energy: -39.175 bonds (distance) P-C4' energy: -37.350 flat angles C4'-P-C4' energy: -35.063 flat angles P-C4'-P energy: -18.524 tors. eta vs tors. theta energy: -9.905 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 347 Temperature: 1.300000 Total energy: -397.984124 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -397.984124 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -397.984124 (E_RNA) where: Base-Base interactions energy: -248.941 where: short stacking energy: -107.257 Base-Backbone interact. energy: 1.599 local terms energy: -150.641964 where: bonds (distance) C4'-P energy: -29.967 bonds (distance) P-C4' energy: -39.557 flat angles C4'-P-C4' energy: -29.848 flat angles P-C4'-P energy: -28.932 tors. eta vs tors. theta energy: -22.338 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 347 Temperature: 1.350000 Total energy: -303.380928 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -303.380928 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -303.380928 (E_RNA) where: Base-Base interactions energy: -163.453 where: short stacking energy: -85.278 Base-Backbone interact. energy: -0.876 local terms energy: -139.051268 where: bonds (distance) C4'-P energy: -31.596 bonds (distance) P-C4' energy: -32.399 flat angles C4'-P-C4' energy: -33.992 flat angles P-C4'-P energy: -23.306 tors. eta vs tors. theta energy: -17.759 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: 1, replica: 4 ===================================== Write number: 348 Temperature: 0.900000 Total energy: -709.393651 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -709.393651 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -709.393651 (E_RNA) where: Base-Base interactions energy: -492.605 where: short stacking energy: -217.417 Base-Backbone interact. energy: -0.670 local terms energy: -216.118530 where: bonds (distance) C4'-P energy: -36.117 bonds (distance) P-C4' energy: -35.680 flat angles C4'-P-C4' energy: -43.354 flat angles P-C4'-P energy: -34.906 tors. eta vs tors. theta energy: -66.062 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 348 Temperature: 0.950000 Total energy: -673.859895 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -673.859895 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -673.859895 (E_RNA) where: Base-Base interactions energy: -459.827 where: short stacking energy: -177.247 Base-Backbone interact. energy: -2.513 local terms energy: -211.519035 where: bonds (distance) C4'-P energy: -46.699 bonds (distance) P-C4' energy: -36.816 flat angles C4'-P-C4' energy: -44.317 flat angles P-C4'-P energy: -32.434 tors. eta vs tors. theta energy: -51.254 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: 3, replica: 7 ===================================== Write number: 348 Temperature: 1.000000 Total energy: -649.986375 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -649.986375 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -649.986375 (E_RNA) where: Base-Base interactions energy: -448.625 where: short stacking energy: -180.990 Base-Backbone interact. energy: -0.931 local terms energy: -200.430873 where: bonds (distance) C4'-P energy: -39.692 bonds (distance) P-C4' energy: -37.481 flat angles C4'-P-C4' energy: -37.909 flat angles P-C4'-P energy: -29.366 tors. eta vs tors. theta energy: -55.982 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 348 Temperature: 1.050000 Total energy: -608.051142 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.051142 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.051142 (E_RNA) where: Base-Base interactions energy: -422.879 where: short stacking energy: -174.444 Base-Backbone interact. energy: -0.140 local terms energy: -185.032597 where: bonds (distance) C4'-P energy: -36.851 bonds (distance) P-C4' energy: -39.911 flat angles C4'-P-C4' energy: -37.192 flat angles P-C4'-P energy: -25.550 tors. eta vs tors. theta energy: -45.528 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: 1 ===================================== Write number: 348 Temperature: 1.100000 Total energy: -570.560557 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.560557 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.560557 (E_RNA) where: Base-Base interactions energy: -385.568 where: short stacking energy: -159.221 Base-Backbone interact. energy: -0.651 local terms energy: -184.341380 where: bonds (distance) C4'-P energy: -38.869 bonds (distance) P-C4' energy: -38.972 flat angles C4'-P-C4' energy: -40.629 flat angles P-C4'-P energy: -26.530 tors. eta vs tors. theta energy: -39.342 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: 348 Temperature: 1.150000 Total energy: -553.598085 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.598085 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.598085 (E_RNA) where: Base-Base interactions energy: -371.490 where: short stacking energy: -161.363 Base-Backbone interact. energy: 0.951 local terms energy: -183.059848 where: bonds (distance) C4'-P energy: -34.054 bonds (distance) P-C4' energy: -38.198 flat angles C4'-P-C4' energy: -36.381 flat angles P-C4'-P energy: -31.374 tors. eta vs tors. theta energy: -43.054 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: 6 ===================================== Write number: 348 Temperature: 1.200000 Total energy: -454.587356 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -454.587356 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -454.587356 (E_RNA) where: Base-Base interactions energy: -296.597 where: short stacking energy: -122.858 Base-Backbone interact. energy: -1.270 local terms energy: -156.720393 where: bonds (distance) C4'-P energy: -39.813 bonds (distance) P-C4' energy: -40.429 flat angles C4'-P-C4' energy: -32.684 flat angles P-C4'-P energy: -22.119 tors. eta vs tors. theta energy: -21.675 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: 9 ===================================== Write number: 348 Temperature: 1.250000 Total energy: -386.196156 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -386.196156 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -386.196156 (E_RNA) where: Base-Base interactions energy: -231.012 where: short stacking energy: -115.644 Base-Backbone interact. energy: -0.443 local terms energy: -154.741261 where: bonds (distance) C4'-P energy: -43.649 bonds (distance) P-C4' energy: -35.706 flat angles C4'-P-C4' energy: -26.341 flat angles P-C4'-P energy: -22.285 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: 9, replica: 5 ===================================== Write number: 348 Temperature: 1.300000 Total energy: -402.586064 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -402.586064 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -402.586064 (E_RNA) where: Base-Base interactions energy: -253.425 where: short stacking energy: -125.456 Base-Backbone interact. energy: -1.032 local terms energy: -148.128625 where: bonds (distance) C4'-P energy: -37.403 bonds (distance) P-C4' energy: -35.730 flat angles C4'-P-C4' energy: -27.616 flat angles P-C4'-P energy: -21.502 tors. eta vs tors. theta energy: -25.877 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: 10, replica: 10 ===================================== Write number: 348 Temperature: 1.350000 Total energy: -310.318238 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -310.318238 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -310.318238 (E_RNA) where: Base-Base interactions energy: -168.768 where: short stacking energy: -90.328 Base-Backbone interact. energy: -0.166 local terms energy: -141.384242 where: bonds (distance) C4'-P energy: -26.969 bonds (distance) P-C4' energy: -42.188 flat angles C4'-P-C4' energy: -34.511 flat angles P-C4'-P energy: -22.930 tors. eta vs tors. theta energy: -14.787 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: 1, replica: 4 ===================================== Write number: 349 Temperature: 0.900000 Total energy: -697.462406 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -697.462406 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -697.462406 (E_RNA) where: Base-Base interactions energy: -478.920 where: short stacking energy: -209.173 Base-Backbone interact. energy: -1.179 local terms energy: -217.364092 where: bonds (distance) C4'-P energy: -34.167 bonds (distance) P-C4' energy: -39.903 flat angles C4'-P-C4' energy: -48.109 flat angles P-C4'-P energy: -29.356 tors. eta vs tors. theta energy: -65.829 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 349 Temperature: 0.950000 Total energy: -673.533939 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -673.533939 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -673.533939 (E_RNA) where: Base-Base interactions energy: -452.700 where: short stacking energy: -193.373 Base-Backbone interact. energy: 0.015 local terms energy: -220.849349 where: bonds (distance) C4'-P energy: -27.238 bonds (distance) P-C4' energy: -50.514 flat angles C4'-P-C4' energy: -44.922 flat angles P-C4'-P energy: -34.329 tors. eta vs tors. theta energy: -63.847 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 349 Temperature: 1.000000 Total energy: -667.601617 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -667.601617 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -667.601617 (E_RNA) where: Base-Base interactions energy: -452.187 where: short stacking energy: -196.386 Base-Backbone interact. energy: -1.175 local terms energy: -214.239597 where: bonds (distance) C4'-P energy: -37.601 bonds (distance) P-C4' energy: -41.235 flat angles C4'-P-C4' energy: -45.248 flat angles P-C4'-P energy: -28.692 tors. eta vs tors. theta energy: -61.463 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 349 Temperature: 1.050000 Total energy: -622.733540 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -622.733540 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -622.733540 (E_RNA) where: Base-Base interactions energy: -428.568 where: short stacking energy: -183.871 Base-Backbone interact. energy: -0.610 local terms energy: -193.555964 where: bonds (distance) C4'-P energy: -31.999 bonds (distance) P-C4' energy: -35.176 flat angles C4'-P-C4' energy: -45.019 flat angles P-C4'-P energy: -30.227 tors. eta vs tors. theta energy: -51.135 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 349 Temperature: 1.100000 Total energy: -557.675314 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.675314 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.675314 (E_RNA) where: Base-Base interactions energy: -364.875 where: short stacking energy: -159.260 Base-Backbone interact. energy: 0.505 local terms energy: -193.305891 where: bonds (distance) C4'-P energy: -38.301 bonds (distance) P-C4' energy: -39.405 flat angles C4'-P-C4' energy: -33.787 flat angles P-C4'-P energy: -32.263 tors. eta vs tors. theta energy: -49.549 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: 6, replica: 2 ===================================== Write number: 349 Temperature: 1.150000 Total energy: -556.831107 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.831107 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.831107 (E_RNA) where: Base-Base interactions energy: -378.628 where: short stacking energy: -165.098 Base-Backbone interact. energy: -0.811 local terms energy: -177.392106 where: bonds (distance) C4'-P energy: -32.574 bonds (distance) P-C4' energy: -41.651 flat angles C4'-P-C4' energy: -33.867 flat angles P-C4'-P energy: -15.667 tors. eta vs tors. theta energy: -53.632 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: 7, replica: 6 ===================================== Write number: 349 Temperature: 1.200000 Total energy: -473.997138 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -473.997138 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -473.997138 (E_RNA) where: Base-Base interactions energy: -312.770 where: short stacking energy: -127.489 Base-Backbone interact. energy: 0.224 local terms energy: -161.451257 where: bonds (distance) C4'-P energy: -41.626 bonds (distance) P-C4' energy: -35.327 flat angles C4'-P-C4' energy: -37.929 flat angles P-C4'-P energy: -17.172 tors. eta vs tors. theta energy: -29.397 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 349 Temperature: 1.250000 Total energy: -405.120670 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -405.120670 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -405.120670 (E_RNA) where: Base-Base interactions energy: -258.008 where: short stacking energy: -127.482 Base-Backbone interact. energy: 0.051 local terms energy: -147.163776 where: bonds (distance) C4'-P energy: -35.056 bonds (distance) P-C4' energy: -28.978 flat angles C4'-P-C4' energy: -33.730 flat angles P-C4'-P energy: -23.982 tors. eta vs tors. theta energy: -25.418 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 349 Temperature: 1.300000 Total energy: -422.200509 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -422.200509 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -422.200509 (E_RNA) where: Base-Base interactions energy: -260.080 where: short stacking energy: -129.684 Base-Backbone interact. energy: 0.003 local terms energy: -162.124007 where: bonds (distance) C4'-P energy: -40.568 bonds (distance) P-C4' energy: -33.722 flat angles C4'-P-C4' energy: -42.443 flat angles P-C4'-P energy: -13.262 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: 10, replica: 10 ===================================== Write number: 349 Temperature: 1.350000 Total energy: -280.069841 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -280.069841 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -280.069841 (E_RNA) where: Base-Base interactions energy: -155.742 where: short stacking energy: -75.073 Base-Backbone interact. energy: -1.358 local terms energy: -122.969617 where: bonds (distance) C4'-P energy: -41.242 bonds (distance) P-C4' energy: -29.517 flat angles C4'-P-C4' energy: -24.089 flat angles P-C4'-P energy: -11.594 tors. eta vs tors. theta energy: -16.527 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 350 Temperature: 0.900000 Total energy: -701.584564 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -701.584564 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -701.584564 (E_RNA) where: Base-Base interactions energy: -483.176 where: short stacking energy: -201.749 Base-Backbone interact. energy: -0.012 local terms energy: -218.396804 where: bonds (distance) C4'-P energy: -47.124 bonds (distance) P-C4' energy: -43.065 flat angles C4'-P-C4' energy: -40.683 flat angles P-C4'-P energy: -28.257 tors. eta vs tors. theta energy: -59.268 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 350 Temperature: 0.950000 Total energy: -675.915727 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -675.915727 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -675.915727 (E_RNA) where: Base-Base interactions energy: -477.174 where: short stacking energy: -201.499 Base-Backbone interact. energy: 0.438 local terms energy: -199.180359 where: bonds (distance) C4'-P energy: -37.495 bonds (distance) P-C4' energy: -36.822 flat angles C4'-P-C4' energy: -34.645 flat angles P-C4'-P energy: -29.844 tors. eta vs tors. theta energy: -60.375 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 350 Temperature: 1.000000 Total energy: -669.343776 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -669.343776 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -669.343776 (E_RNA) where: Base-Base interactions energy: -459.490 where: short stacking energy: -185.523 Base-Backbone interact. energy: 1.224 local terms energy: -211.077467 where: bonds (distance) C4'-P energy: -43.059 bonds (distance) P-C4' energy: -38.545 flat angles C4'-P-C4' energy: -47.698 flat angles P-C4'-P energy: -26.922 tors. eta vs tors. theta energy: -54.853 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: 8 ===================================== Write number: 350 Temperature: 1.050000 Total energy: -607.306158 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.306158 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.306158 (E_RNA) where: Base-Base interactions energy: -415.700 where: short stacking energy: -176.902 Base-Backbone interact. energy: -0.120 local terms energy: -191.486339 where: bonds (distance) C4'-P energy: -38.384 bonds (distance) P-C4' energy: -40.312 flat angles C4'-P-C4' energy: -43.078 flat angles P-C4'-P energy: -26.106 tors. eta vs tors. theta energy: -43.606 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 350 Temperature: 1.100000 Total energy: -562.124650 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.124650 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.124650 (E_RNA) where: Base-Base interactions energy: -366.377 where: short stacking energy: -164.967 Base-Backbone interact. energy: -0.853 local terms energy: -194.894869 where: bonds (distance) C4'-P energy: -39.869 bonds (distance) P-C4' energy: -41.754 flat angles C4'-P-C4' energy: -39.644 flat angles P-C4'-P energy: -26.234 tors. eta vs tors. theta energy: -47.393 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: 6, replica: 1 ===================================== Write number: 350 Temperature: 1.150000 Total energy: -542.803221 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.803221 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.803221 (E_RNA) where: Base-Base interactions energy: -370.307 where: short stacking energy: -158.507 Base-Backbone interact. energy: -0.185 local terms energy: -172.311667 where: bonds (distance) C4'-P energy: -32.137 bonds (distance) P-C4' energy: -35.280 flat angles C4'-P-C4' energy: -31.287 flat angles P-C4'-P energy: -29.251 tors. eta vs tors. theta energy: -44.356 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: 6 ===================================== Write number: 350 Temperature: 1.200000 Total energy: -484.700700 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -484.700700 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -484.700700 (E_RNA) where: Base-Base interactions energy: -320.209 where: short stacking energy: -136.918 Base-Backbone interact. energy: -1.104 local terms energy: -163.388243 where: bonds (distance) C4'-P energy: -32.473 bonds (distance) P-C4' energy: -31.557 flat angles C4'-P-C4' energy: -43.437 flat angles P-C4'-P energy: -26.659 tors. eta vs tors. theta energy: -29.262 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: 5 ===================================== Write number: 350 Temperature: 1.250000 Total energy: -414.435643 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -414.435643 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -414.435643 (E_RNA) where: Base-Base interactions energy: -257.639 where: short stacking energy: -120.613 Base-Backbone interact. energy: -0.638 local terms energy: -156.158809 where: bonds (distance) C4'-P energy: -31.324 bonds (distance) P-C4' energy: -46.969 flat angles C4'-P-C4' energy: -33.786 flat angles P-C4'-P energy: -23.840 tors. eta vs tors. theta energy: -20.240 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: 9, replica: 10 ===================================== Write number: 350 Temperature: 1.300000 Total energy: -303.830819 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -303.830819 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -303.830819 (E_RNA) where: Base-Base interactions energy: -177.064 where: short stacking energy: -95.427 Base-Backbone interact. energy: 0.536 local terms energy: -127.303666 where: bonds (distance) C4'-P energy: -32.237 bonds (distance) P-C4' energy: -31.916 flat angles C4'-P-C4' energy: -29.347 flat angles P-C4'-P energy: -18.970 tors. eta vs tors. theta energy: -14.834 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: 9 ===================================== Write number: 350 Temperature: 1.350000 Total energy: -289.542028 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -289.542028 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -289.542028 (E_RNA) where: Base-Base interactions energy: -148.841 where: short stacking energy: -78.354 Base-Backbone interact. energy: -0.636 local terms energy: -140.065165 where: bonds (distance) C4'-P energy: -37.048 bonds (distance) P-C4' energy: -32.333 flat angles C4'-P-C4' energy: -36.516 flat angles P-C4'-P energy: -24.294 tors. eta vs tors. theta energy: -9.875 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: 1, replica: 4 ===================================== Write number: 351 Temperature: 0.900000 Total energy: -712.699510 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -712.699510 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -712.699510 (E_RNA) where: Base-Base interactions energy: -489.754 where: short stacking energy: -204.181 Base-Backbone interact. energy: 0.346 local terms energy: -223.291410 where: bonds (distance) C4'-P energy: -47.320 bonds (distance) P-C4' energy: -36.334 flat angles C4'-P-C4' energy: -44.954 flat angles P-C4'-P energy: -33.681 tors. eta vs tors. theta energy: -61.002 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: 3 ===================================== Write number: 351 Temperature: 0.950000 Total energy: -684.698939 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -684.698939 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -684.698939 (E_RNA) where: Base-Base interactions energy: -462.545 where: short stacking energy: -198.838 Base-Backbone interact. energy: -1.060 local terms energy: -221.094030 where: bonds (distance) C4'-P energy: -39.625 bonds (distance) P-C4' energy: -40.132 flat angles C4'-P-C4' energy: -47.311 flat angles P-C4'-P energy: -32.354 tors. eta vs tors. theta energy: -61.673 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 351 Temperature: 1.000000 Total energy: -681.854352 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -681.854352 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -681.854352 (E_RNA) where: Base-Base interactions energy: -471.609 where: short stacking energy: -202.618 Base-Backbone interact. energy: -0.302 local terms energy: -209.943379 where: bonds (distance) C4'-P energy: -43.603 bonds (distance) P-C4' energy: -36.077 flat angles C4'-P-C4' energy: -46.333 flat angles P-C4'-P energy: -26.191 tors. eta vs tors. theta energy: -57.739 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 351 Temperature: 1.050000 Total energy: -592.001123 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.001123 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.001123 (E_RNA) where: Base-Base interactions energy: -402.921 where: short stacking energy: -174.368 Base-Backbone interact. energy: -0.696 local terms energy: -188.383784 where: bonds (distance) C4'-P energy: -39.583 bonds (distance) P-C4' energy: -35.493 flat angles C4'-P-C4' energy: -39.015 flat angles P-C4'-P energy: -28.698 tors. eta vs tors. theta energy: -45.594 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 351 Temperature: 1.100000 Total energy: -573.758595 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.758595 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.758595 (E_RNA) where: Base-Base interactions energy: -385.929 where: short stacking energy: -173.189 Base-Backbone interact. energy: -0.584 local terms energy: -187.245638 where: bonds (distance) C4'-P energy: -41.197 bonds (distance) P-C4' energy: -30.162 flat angles C4'-P-C4' energy: -37.564 flat angles P-C4'-P energy: -27.572 tors. eta vs tors. theta energy: -50.751 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 351 Temperature: 1.150000 Total energy: -548.183280 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.183280 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.183280 (E_RNA) where: Base-Base interactions energy: -363.148 where: short stacking energy: -160.793 Base-Backbone interact. energy: -0.944 local terms energy: -184.092023 where: bonds (distance) C4'-P energy: -36.087 bonds (distance) P-C4' energy: -41.091 flat angles C4'-P-C4' energy: -37.777 flat angles P-C4'-P energy: -25.219 tors. eta vs tors. theta energy: -43.918 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 351 Temperature: 1.200000 Total energy: -468.334012 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -468.334012 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -468.334012 (E_RNA) where: Base-Base interactions energy: -296.796 where: short stacking energy: -127.865 Base-Backbone interact. energy: -2.084 local terms energy: -169.453270 where: bonds (distance) C4'-P energy: -36.563 bonds (distance) P-C4' energy: -44.870 flat angles C4'-P-C4' energy: -36.547 flat angles P-C4'-P energy: -27.121 tors. eta vs tors. theta energy: -24.353 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 351 Temperature: 1.250000 Total energy: -312.878981 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -312.878981 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -312.878981 (E_RNA) where: Base-Base interactions energy: -154.978 where: short stacking energy: -78.864 Base-Backbone interact. energy: -0.494 local terms energy: -157.407270 where: bonds (distance) C4'-P energy: -37.744 bonds (distance) P-C4' energy: -40.237 flat angles C4'-P-C4' energy: -37.162 flat angles P-C4'-P energy: -24.056 tors. eta vs tors. theta energy: -18.208 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: 9, replica: 5 ===================================== Write number: 351 Temperature: 1.300000 Total energy: -392.353156 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -392.353156 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -392.353156 (E_RNA) where: Base-Base interactions energy: -237.102 where: short stacking energy: -106.493 Base-Backbone interact. energy: -1.178 local terms energy: -154.073029 where: bonds (distance) C4'-P energy: -27.027 bonds (distance) P-C4' energy: -37.127 flat angles C4'-P-C4' energy: -37.716 flat angles P-C4'-P energy: -29.622 tors. eta vs tors. theta energy: -22.581 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: 10, replica: 9 ===================================== Write number: 351 Temperature: 1.350000 Total energy: -290.603425 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -290.603425 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -290.603425 (E_RNA) where: Base-Base interactions energy: -168.216 where: short stacking energy: -95.921 Base-Backbone interact. energy: -0.920 local terms energy: -121.466614 where: bonds (distance) C4'-P energy: -27.291 bonds (distance) P-C4' energy: -39.359 flat angles C4'-P-C4' energy: -27.917 flat angles P-C4'-P energy: -20.204 tors. eta vs tors. theta energy: -6.695 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 352 Temperature: 0.900000 Total energy: -681.063973 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -681.063973 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -681.063973 (E_RNA) where: Base-Base interactions energy: -457.441 where: short stacking energy: -192.599 Base-Backbone interact. energy: -1.060 local terms energy: -222.563868 where: bonds (distance) C4'-P energy: -42.831 bonds (distance) P-C4' energy: -40.799 flat angles C4'-P-C4' energy: -44.039 flat angles P-C4'-P energy: -29.462 tors. eta vs tors. theta energy: -65.432 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 352 Temperature: 0.950000 Total energy: -668.107018 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -668.107018 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -668.107018 (E_RNA) where: Base-Base interactions energy: -463.510 where: short stacking energy: -192.556 Base-Backbone interact. energy: -0.206 local terms energy: -204.390699 where: bonds (distance) C4'-P energy: -35.179 bonds (distance) P-C4' energy: -47.381 flat angles C4'-P-C4' energy: -39.170 flat angles P-C4'-P energy: -22.609 tors. eta vs tors. theta energy: -60.052 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: 8 ===================================== Write number: 352 Temperature: 1.000000 Total energy: -630.310896 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -630.310896 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -630.310896 (E_RNA) where: Base-Base interactions energy: -426.817 where: short stacking energy: -185.968 Base-Backbone interact. energy: -0.198 local terms energy: -203.295938 where: bonds (distance) C4'-P energy: -35.165 bonds (distance) P-C4' energy: -33.200 flat angles C4'-P-C4' energy: -48.472 flat angles P-C4'-P energy: -34.400 tors. eta vs tors. theta energy: -52.060 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 352 Temperature: 1.050000 Total energy: -665.632606 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -665.632606 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -665.632606 (E_RNA) where: Base-Base interactions energy: -445.216 where: short stacking energy: -185.120 Base-Backbone interact. energy: 0.151 local terms energy: -220.568211 where: bonds (distance) C4'-P energy: -37.955 bonds (distance) P-C4' energy: -46.640 flat angles C4'-P-C4' energy: -46.731 flat angles P-C4'-P energy: -28.357 tors. eta vs tors. theta energy: -60.887 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: 5, replica: 2 ===================================== Write number: 352 Temperature: 1.100000 Total energy: -583.368271 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.368271 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.368271 (E_RNA) where: Base-Base interactions energy: -404.181 where: short stacking energy: -183.901 Base-Backbone interact. energy: -0.367 local terms energy: -178.820229 where: bonds (distance) C4'-P energy: -27.859 bonds (distance) P-C4' energy: -32.130 flat angles C4'-P-C4' energy: -38.550 flat angles P-C4'-P energy: -21.512 tors. eta vs tors. theta energy: -58.769 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: 6, replica: 1 ===================================== Write number: 352 Temperature: 1.150000 Total energy: -539.404875 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.404875 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.404875 (E_RNA) where: Base-Base interactions energy: -351.500 where: short stacking energy: -151.355 Base-Backbone interact. energy: -1.117 local terms energy: -186.788260 where: bonds (distance) C4'-P energy: -45.666 bonds (distance) P-C4' energy: -42.178 flat angles C4'-P-C4' energy: -35.265 flat angles P-C4'-P energy: -27.221 tors. eta vs tors. theta energy: -36.459 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: 7, replica: 6 ===================================== Write number: 352 Temperature: 1.200000 Total energy: -504.415670 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.415670 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.415670 (E_RNA) where: Base-Base interactions energy: -353.404 where: short stacking energy: -142.470 Base-Backbone interact. energy: -0.636 local terms energy: -150.375966 where: bonds (distance) C4'-P energy: -26.244 bonds (distance) P-C4' energy: -25.332 flat angles C4'-P-C4' energy: -36.911 flat angles P-C4'-P energy: -26.913 tors. eta vs tors. theta energy: -34.976 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: 10 ===================================== Write number: 352 Temperature: 1.250000 Total energy: -314.907200 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -314.907200 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -314.907200 (E_RNA) where: Base-Base interactions energy: -168.049 where: short stacking energy: -90.392 Base-Backbone interact. energy: -0.978 local terms energy: -145.880857 where: bonds (distance) C4'-P energy: -30.605 bonds (distance) P-C4' energy: -32.581 flat angles C4'-P-C4' energy: -40.965 flat angles P-C4'-P energy: -26.479 tors. eta vs tors. theta energy: -15.250 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 352 Temperature: 1.300000 Total energy: -288.858134 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -288.858134 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -288.858134 (E_RNA) where: Base-Base interactions energy: -168.480 where: short stacking energy: -84.091 Base-Backbone interact. energy: -0.456 local terms energy: -119.921703 where: bonds (distance) C4'-P energy: -23.383 bonds (distance) P-C4' energy: -40.048 flat angles C4'-P-C4' energy: -34.940 flat angles P-C4'-P energy: -13.098 tors. eta vs tors. theta energy: -8.453 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 352 Temperature: 1.350000 Total energy: -333.746088 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -333.746088 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -333.746088 (E_RNA) where: Base-Base interactions energy: -193.728 where: short stacking energy: -86.011 Base-Backbone interact. energy: -0.323 local terms energy: -139.694528 where: bonds (distance) C4'-P energy: -35.566 bonds (distance) P-C4' energy: -37.546 flat angles C4'-P-C4' energy: -35.176 flat angles P-C4'-P energy: -19.874 tors. eta vs tors. theta energy: -11.531 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: 4 ===================================== Write number: 353 Temperature: 0.900000 Total energy: -703.731288 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -703.731288 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -703.731288 (E_RNA) where: Base-Base interactions energy: -482.251 where: short stacking energy: -199.932 Base-Backbone interact. energy: 1.328 local terms energy: -222.808319 where: bonds (distance) C4'-P energy: -41.212 bonds (distance) P-C4' energy: -36.299 flat angles C4'-P-C4' energy: -49.200 flat angles P-C4'-P energy: -33.658 tors. eta vs tors. theta energy: -62.440 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 353 Temperature: 0.950000 Total energy: -676.367118 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -676.367118 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -676.367118 (E_RNA) where: Base-Base interactions energy: -465.004 where: short stacking energy: -195.463 Base-Backbone interact. energy: -0.313 local terms energy: -211.050466 where: bonds (distance) C4'-P energy: -34.715 bonds (distance) P-C4' energy: -37.284 flat angles C4'-P-C4' energy: -45.896 flat angles P-C4'-P energy: -34.267 tors. eta vs tors. theta energy: -58.887 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 353 Temperature: 1.000000 Total energy: -630.176493 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -630.176493 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -630.176493 (E_RNA) where: Base-Base interactions energy: -433.175 where: short stacking energy: -179.397 Base-Backbone interact. energy: -0.143 local terms energy: -196.857956 where: bonds (distance) C4'-P energy: -34.064 bonds (distance) P-C4' energy: -39.409 flat angles C4'-P-C4' energy: -38.688 flat angles P-C4'-P energy: -33.169 tors. eta vs tors. theta energy: -51.528 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 353 Temperature: 1.050000 Total energy: -654.440551 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -654.440551 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -654.440551 (E_RNA) where: Base-Base interactions energy: -448.630 where: short stacking energy: -190.644 Base-Backbone interact. energy: -0.869 local terms energy: -204.942024 where: bonds (distance) C4'-P energy: -36.629 bonds (distance) P-C4' energy: -39.831 flat angles C4'-P-C4' energy: -38.224 flat angles P-C4'-P energy: -33.086 tors. eta vs tors. theta energy: -57.172 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: 2 ===================================== Write number: 353 Temperature: 1.100000 Total energy: -597.980692 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.980692 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.980692 (E_RNA) where: Base-Base interactions energy: -395.861 where: short stacking energy: -182.086 Base-Backbone interact. energy: -0.183 local terms energy: -201.936708 where: bonds (distance) C4'-P energy: -37.168 bonds (distance) P-C4' energy: -39.297 flat angles C4'-P-C4' energy: -45.186 flat angles P-C4'-P energy: -24.194 tors. eta vs tors. theta energy: -56.092 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 353 Temperature: 1.150000 Total energy: -517.921774 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.921774 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.921774 (E_RNA) where: Base-Base interactions energy: -341.437 where: short stacking energy: -153.074 Base-Backbone interact. energy: -0.355 local terms energy: -176.129897 where: bonds (distance) C4'-P energy: -29.878 bonds (distance) P-C4' energy: -34.603 flat angles C4'-P-C4' energy: -43.705 flat angles P-C4'-P energy: -28.090 tors. eta vs tors. theta energy: -39.854 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: 1 ===================================== Write number: 353 Temperature: 1.200000 Total energy: -475.414897 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -475.414897 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -475.414897 (E_RNA) where: Base-Base interactions energy: -296.699 where: short stacking energy: -134.771 Base-Backbone interact. energy: 0.413 local terms energy: -179.129443 where: bonds (distance) C4'-P energy: -37.246 bonds (distance) P-C4' energy: -44.055 flat angles C4'-P-C4' energy: -36.219 flat angles P-C4'-P energy: -26.182 tors. eta vs tors. theta energy: -35.427 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: 8, replica: 10 ===================================== Write number: 353 Temperature: 1.250000 Total energy: -314.987011 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -314.987011 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -314.987011 (E_RNA) where: Base-Base interactions energy: -171.438 where: short stacking energy: -79.829 Base-Backbone interact. energy: -0.814 local terms energy: -142.734475 where: bonds (distance) C4'-P energy: -30.789 bonds (distance) P-C4' energy: -39.722 flat angles C4'-P-C4' energy: -27.200 flat angles P-C4'-P energy: -25.383 tors. eta vs tors. theta energy: -19.640 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: 9 ===================================== Write number: 353 Temperature: 1.300000 Total energy: -320.444097 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -320.444097 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -320.444097 (E_RNA) where: Base-Base interactions energy: -189.056 where: short stacking energy: -95.901 Base-Backbone interact. energy: -1.054 local terms energy: -130.334558 where: bonds (distance) C4'-P energy: -37.193 bonds (distance) P-C4' energy: -38.958 flat angles C4'-P-C4' energy: -33.116 flat angles P-C4'-P energy: -15.682 tors. eta vs tors. theta energy: -5.385 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 353 Temperature: 1.350000 Total energy: -290.094667 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -290.094667 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -290.094667 (E_RNA) where: Base-Base interactions energy: -163.005 where: short stacking energy: -73.989 Base-Backbone interact. energy: -0.920 local terms energy: -126.169715 where: bonds (distance) C4'-P energy: -31.570 bonds (distance) P-C4' energy: -32.783 flat angles C4'-P-C4' energy: -29.666 flat angles P-C4'-P energy: -24.206 tors. eta vs tors. theta energy: -7.945 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: 1, replica: 4 ===================================== Write number: 354 Temperature: 0.900000 Total energy: -685.229136 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -685.229136 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -685.229136 (E_RNA) where: Base-Base interactions energy: -469.968 where: short stacking energy: -185.847 Base-Backbone interact. energy: -0.545 local terms energy: -214.716950 where: bonds (distance) C4'-P energy: -40.620 bonds (distance) P-C4' energy: -37.876 flat angles C4'-P-C4' energy: -42.908 flat angles P-C4'-P energy: -34.358 tors. eta vs tors. theta energy: -58.955 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: 2, replica: 3 ===================================== Write number: 354 Temperature: 0.950000 Total energy: -683.702020 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -683.702020 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -683.702020 (E_RNA) where: Base-Base interactions energy: -470.849 where: short stacking energy: -194.015 Base-Backbone interact. energy: -0.656 local terms energy: -212.197504 where: bonds (distance) C4'-P energy: -35.184 bonds (distance) P-C4' energy: -40.158 flat angles C4'-P-C4' energy: -47.037 flat angles P-C4'-P energy: -33.462 tors. eta vs tors. theta energy: -56.356 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: 3, replica: 7 ===================================== Write number: 354 Temperature: 1.000000 Total energy: -662.778871 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -662.778871 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -662.778871 (E_RNA) where: Base-Base interactions energy: -459.022 where: short stacking energy: -189.943 Base-Backbone interact. energy: -0.239 local terms energy: -203.518363 where: bonds (distance) C4'-P energy: -34.981 bonds (distance) P-C4' energy: -41.210 flat angles C4'-P-C4' energy: -39.647 flat angles P-C4'-P energy: -28.973 tors. eta vs tors. theta energy: -58.708 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 354 Temperature: 1.050000 Total energy: -600.082645 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.082645 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.082645 (E_RNA) where: Base-Base interactions energy: -390.808 where: short stacking energy: -157.419 Base-Backbone interact. energy: -1.437 local terms energy: -207.837681 where: bonds (distance) C4'-P energy: -40.134 bonds (distance) P-C4' energy: -46.764 flat angles C4'-P-C4' energy: -39.096 flat angles P-C4'-P energy: -31.017 tors. eta vs tors. theta energy: -50.828 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 354 Temperature: 1.100000 Total energy: -603.213099 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.213099 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.213099 (E_RNA) where: Base-Base interactions energy: -398.743 where: short stacking energy: -182.637 Base-Backbone interact. energy: -0.334 local terms energy: -204.136329 where: bonds (distance) C4'-P energy: -41.778 bonds (distance) P-C4' energy: -30.933 flat angles C4'-P-C4' energy: -42.154 flat angles P-C4'-P energy: -28.174 tors. eta vs tors. theta energy: -61.097 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 354 Temperature: 1.150000 Total energy: -513.397058 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.397058 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.397058 (E_RNA) where: Base-Base interactions energy: -352.076 where: short stacking energy: -161.553 Base-Backbone interact. energy: -0.603 local terms energy: -160.718674 where: bonds (distance) C4'-P energy: -42.171 bonds (distance) P-C4' energy: -37.036 flat angles C4'-P-C4' energy: -32.539 flat angles P-C4'-P energy: -11.826 tors. eta vs tors. theta energy: -37.146 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: 1 ===================================== Write number: 354 Temperature: 1.200000 Total energy: -497.335377 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -497.335377 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.335377 (E_RNA) where: Base-Base interactions energy: -331.851 where: short stacking energy: -135.252 Base-Backbone interact. energy: -0.654 local terms energy: -164.830184 where: bonds (distance) C4'-P energy: -29.634 bonds (distance) P-C4' energy: -37.269 flat angles C4'-P-C4' energy: -43.701 flat angles P-C4'-P energy: -20.677 tors. eta vs tors. theta energy: -33.549 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: 10 ===================================== Write number: 354 Temperature: 1.250000 Total energy: -238.274676 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -238.274676 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -238.274676 (E_RNA) where: Base-Base interactions energy: -116.689 where: short stacking energy: -73.392 Base-Backbone interact. energy: -1.040 local terms energy: -120.545469 where: bonds (distance) C4'-P energy: -30.410 bonds (distance) P-C4' energy: -29.324 flat angles C4'-P-C4' energy: -36.868 flat angles P-C4'-P energy: -15.307 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: 5 ===================================== Write number: 354 Temperature: 1.300000 Total energy: -297.439920 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -297.439920 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -297.439920 (E_RNA) where: Base-Base interactions energy: -163.038 where: short stacking energy: -79.564 Base-Backbone interact. energy: -0.884 local terms energy: -133.517735 where: bonds (distance) C4'-P energy: -33.974 bonds (distance) P-C4' energy: -47.819 flat angles C4'-P-C4' energy: -21.671 flat angles P-C4'-P energy: -18.767 tors. eta vs tors. theta energy: -11.287 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: 10, replica: 9 ===================================== Write number: 354 Temperature: 1.350000 Total energy: -291.956785 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -291.956785 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -291.956785 (E_RNA) where: Base-Base interactions energy: -159.017 where: short stacking energy: -78.090 Base-Backbone interact. energy: 0.319 local terms energy: -133.258743 where: bonds (distance) C4'-P energy: -34.420 bonds (distance) P-C4' energy: -33.758 flat angles C4'-P-C4' energy: -39.223 flat angles P-C4'-P energy: -21.987 tors. eta vs tors. theta energy: -3.871 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 355 Temperature: 0.900000 Total energy: -694.094684 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -694.094684 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -694.094684 (E_RNA) where: Base-Base interactions energy: -477.177 where: short stacking energy: -183.791 Base-Backbone interact. energy: -2.144 local terms energy: -214.773263 where: bonds (distance) C4'-P energy: -41.245 bonds (distance) P-C4' energy: -44.403 flat angles C4'-P-C4' energy: -42.009 flat angles P-C4'-P energy: -30.425 tors. eta vs tors. theta energy: -56.691 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: 2, replica: 3 ===================================== Write number: 355 Temperature: 0.950000 Total energy: -679.630739 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -679.630739 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -679.630739 (E_RNA) where: Base-Base interactions energy: -467.399 where: short stacking energy: -187.861 Base-Backbone interact. energy: -0.227 local terms energy: -212.005215 where: bonds (distance) C4'-P energy: -36.199 bonds (distance) P-C4' energy: -45.693 flat angles C4'-P-C4' energy: -47.981 flat angles P-C4'-P energy: -29.071 tors. eta vs tors. theta energy: -53.062 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 355 Temperature: 1.000000 Total energy: -674.209876 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -674.209876 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -674.209876 (E_RNA) where: Base-Base interactions energy: -461.848 where: short stacking energy: -192.776 Base-Backbone interact. energy: 0.484 local terms energy: -212.846484 where: bonds (distance) C4'-P energy: -43.238 bonds (distance) P-C4' energy: -39.073 flat angles C4'-P-C4' energy: -43.818 flat angles P-C4'-P energy: -28.311 tors. eta vs tors. theta energy: -58.406 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: 8 ===================================== Write number: 355 Temperature: 1.050000 Total energy: -626.159330 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -626.159330 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -626.159330 (E_RNA) where: Base-Base interactions energy: -431.030 where: short stacking energy: -194.492 Base-Backbone interact. energy: -0.338 local terms energy: -194.791664 where: bonds (distance) C4'-P energy: -41.646 bonds (distance) P-C4' energy: -36.591 flat angles C4'-P-C4' energy: -37.008 flat angles P-C4'-P energy: -27.774 tors. eta vs tors. theta energy: -51.773 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: 5, replica: 2 ===================================== Write number: 355 Temperature: 1.100000 Total energy: -591.663952 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.663952 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.663952 (E_RNA) where: Base-Base interactions energy: -387.464 where: short stacking energy: -178.002 Base-Backbone interact. energy: -0.023 local terms energy: -204.176572 where: bonds (distance) C4'-P energy: -36.415 bonds (distance) P-C4' energy: -32.952 flat angles C4'-P-C4' energy: -49.408 flat angles P-C4'-P energy: -26.264 tors. eta vs tors. theta energy: -59.137 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: 6, replica: 1 ===================================== Write number: 355 Temperature: 1.150000 Total energy: -546.350384 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.350384 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.350384 (E_RNA) where: Base-Base interactions energy: -362.938 where: short stacking energy: -151.244 Base-Backbone interact. energy: 0.361 local terms energy: -183.773646 where: bonds (distance) C4'-P energy: -35.723 bonds (distance) P-C4' energy: -43.459 flat angles C4'-P-C4' energy: -36.656 flat angles P-C4'-P energy: -29.904 tors. eta vs tors. theta energy: -38.031 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: 6 ===================================== Write number: 355 Temperature: 1.200000 Total energy: -480.445270 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -480.445270 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -480.445270 (E_RNA) where: Base-Base interactions energy: -298.800 where: short stacking energy: -137.228 Base-Backbone interact. energy: -0.415 local terms energy: -181.229666 where: bonds (distance) C4'-P energy: -39.309 bonds (distance) P-C4' energy: -43.890 flat angles C4'-P-C4' energy: -34.163 flat angles P-C4'-P energy: -27.576 tors. eta vs tors. theta energy: -36.291 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 355 Temperature: 1.250000 Total energy: -333.277716 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -333.277716 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -333.277716 (E_RNA) where: Base-Base interactions energy: -193.962 where: short stacking energy: -91.029 Base-Backbone interact. energy: 4.451 local terms energy: -143.766984 where: bonds (distance) C4'-P energy: -34.772 bonds (distance) P-C4' energy: -45.823 flat angles C4'-P-C4' energy: -31.536 flat angles P-C4'-P energy: -23.581 tors. eta vs tors. theta energy: -8.056 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 355 Temperature: 1.300000 Total energy: -290.872410 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -290.872410 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -290.872410 (E_RNA) where: Base-Base interactions energy: -173.586 where: short stacking energy: -93.288 Base-Backbone interact. energy: -0.624 local terms energy: -116.662740 where: bonds (distance) C4'-P energy: -24.545 bonds (distance) P-C4' energy: -31.177 flat angles C4'-P-C4' energy: -29.772 flat angles P-C4'-P energy: -25.296 tors. eta vs tors. theta energy: -5.874 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: 9 ===================================== Write number: 355 Temperature: 1.350000 Total energy: -336.881390 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -336.881390 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -336.881390 (E_RNA) where: Base-Base interactions energy: -182.263 where: short stacking energy: -87.549 Base-Backbone interact. energy: 0.799 local terms energy: -155.418059 where: bonds (distance) C4'-P energy: -36.793 bonds (distance) P-C4' energy: -41.724 flat angles C4'-P-C4' energy: -41.301 flat angles P-C4'-P energy: -18.282 tors. eta vs tors. theta energy: -17.318 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 356 Temperature: 0.900000 Total energy: -699.390876 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -699.390876 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -699.390876 (E_RNA) where: Base-Base interactions energy: -467.898 where: short stacking energy: -197.892 Base-Backbone interact. energy: -1.987 local terms energy: -229.506189 where: bonds (distance) C4'-P energy: -40.303 bonds (distance) P-C4' energy: -43.325 flat angles C4'-P-C4' energy: -47.158 flat angles P-C4'-P energy: -37.553 tors. eta vs tors. theta energy: -61.167 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: 2, replica: 3 ===================================== Write number: 356 Temperature: 0.950000 Total energy: -698.018762 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -698.018762 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -698.018762 (E_RNA) where: Base-Base interactions energy: -477.790 where: short stacking energy: -194.361 Base-Backbone interact. energy: -1.335 local terms energy: -218.893716 where: bonds (distance) C4'-P energy: -45.088 bonds (distance) P-C4' energy: -34.268 flat angles C4'-P-C4' energy: -43.998 flat angles P-C4'-P energy: -33.308 tors. eta vs tors. theta energy: -62.232 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: 7 ===================================== Write number: 356 Temperature: 1.000000 Total energy: -657.007413 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -657.007413 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -657.007413 (E_RNA) where: Base-Base interactions energy: -449.264 where: short stacking energy: -186.112 Base-Backbone interact. energy: -1.622 local terms energy: -206.122117 where: bonds (distance) C4'-P energy: -39.941 bonds (distance) P-C4' energy: -32.286 flat angles C4'-P-C4' energy: -47.223 flat angles P-C4'-P energy: -32.040 tors. eta vs tors. theta energy: -54.632 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 356 Temperature: 1.050000 Total energy: -589.116982 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.116982 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.116982 (E_RNA) where: Base-Base interactions energy: -388.602 where: short stacking energy: -187.166 Base-Backbone interact. energy: -2.901 local terms energy: -197.613756 where: bonds (distance) C4'-P energy: -39.183 bonds (distance) P-C4' energy: -37.442 flat angles C4'-P-C4' energy: -42.835 flat angles P-C4'-P energy: -24.106 tors. eta vs tors. theta energy: -54.048 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 356 Temperature: 1.100000 Total energy: -575.767349 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.767349 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.767349 (E_RNA) where: Base-Base interactions energy: -377.656 where: short stacking energy: -168.323 Base-Backbone interact. energy: -0.196 local terms energy: -197.915048 where: bonds (distance) C4'-P energy: -35.077 bonds (distance) P-C4' energy: -43.656 flat angles C4'-P-C4' energy: -44.070 flat angles P-C4'-P energy: -16.343 tors. eta vs tors. theta energy: -58.770 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 356 Temperature: 1.150000 Total energy: -551.034754 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.034754 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.034754 (E_RNA) where: Base-Base interactions energy: -368.853 where: short stacking energy: -167.202 Base-Backbone interact. energy: -0.182 local terms energy: -181.999067 where: bonds (distance) C4'-P energy: -37.513 bonds (distance) P-C4' energy: -42.950 flat angles C4'-P-C4' energy: -37.290 flat angles P-C4'-P energy: -25.166 tors. eta vs tors. theta energy: -39.080 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: 6 ===================================== Write number: 356 Temperature: 1.200000 Total energy: -492.546975 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -492.546975 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -492.546975 (E_RNA) where: Base-Base interactions energy: -320.585 where: short stacking energy: -141.596 Base-Backbone interact. energy: -2.303 local terms energy: -169.658896 where: bonds (distance) C4'-P energy: -41.196 bonds (distance) P-C4' energy: -31.741 flat angles C4'-P-C4' energy: -35.660 flat angles P-C4'-P energy: -22.059 tors. eta vs tors. theta energy: -39.003 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: 5 ===================================== Write number: 356 Temperature: 1.250000 Total energy: -359.198787 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -359.198787 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -359.198787 (E_RNA) where: Base-Base interactions energy: -204.854 where: short stacking energy: -111.612 Base-Backbone interact. energy: -0.516 local terms energy: -153.828813 where: bonds (distance) C4'-P energy: -27.228 bonds (distance) P-C4' energy: -35.892 flat angles C4'-P-C4' energy: -37.797 flat angles P-C4'-P energy: -21.743 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: 9, replica: 9 ===================================== Write number: 356 Temperature: 1.300000 Total energy: -342.660261 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -342.660261 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -342.660261 (E_RNA) where: Base-Base interactions energy: -206.988 where: short stacking energy: -95.976 Base-Backbone interact. energy: -0.885 local terms energy: -134.786591 where: bonds (distance) C4'-P energy: -37.106 bonds (distance) P-C4' energy: -31.472 flat angles C4'-P-C4' energy: -30.807 flat angles P-C4'-P energy: -18.839 tors. eta vs tors. theta energy: -16.562 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: 356 Temperature: 1.350000 Total energy: -267.286324 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -267.286324 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -267.286324 (E_RNA) where: Base-Base interactions energy: -150.610 where: short stacking energy: -79.952 Base-Backbone interact. energy: -1.874 local terms energy: -114.801760 where: bonds (distance) C4'-P energy: -33.367 bonds (distance) P-C4' energy: -31.967 flat angles C4'-P-C4' energy: -35.090 flat angles P-C4'-P energy: -12.851 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: 1, replica: 4 ===================================== Write number: 357 Temperature: 0.900000 Total energy: -711.045899 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -711.045899 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -711.045899 (E_RNA) where: Base-Base interactions energy: -486.339 where: short stacking energy: -205.082 Base-Backbone interact. energy: 0.426 local terms energy: -225.132457 where: bonds (distance) C4'-P energy: -42.554 bonds (distance) P-C4' energy: -42.200 flat angles C4'-P-C4' energy: -44.441 flat angles P-C4'-P energy: -33.491 tors. eta vs tors. theta energy: -62.447 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: 3 ===================================== Write number: 357 Temperature: 0.950000 Total energy: -690.265309 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -690.265309 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -690.265309 (E_RNA) where: Base-Base interactions energy: -471.843 where: short stacking energy: -187.603 Base-Backbone interact. energy: -1.277 local terms energy: -217.144645 where: bonds (distance) C4'-P energy: -38.791 bonds (distance) P-C4' energy: -38.234 flat angles C4'-P-C4' energy: -48.285 flat angles P-C4'-P energy: -31.869 tors. eta vs tors. theta energy: -59.966 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: 7 ===================================== Write number: 357 Temperature: 1.000000 Total energy: -651.256513 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -651.256513 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -651.256513 (E_RNA) where: Base-Base interactions energy: -433.721 where: short stacking energy: -196.298 Base-Backbone interact. energy: -0.589 local terms energy: -216.946846 where: bonds (distance) C4'-P energy: -39.247 bonds (distance) P-C4' energy: -45.556 flat angles C4'-P-C4' energy: -41.685 flat angles P-C4'-P energy: -32.222 tors. eta vs tors. theta energy: -58.237 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 357 Temperature: 1.050000 Total energy: -603.349172 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.349172 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.349172 (E_RNA) where: Base-Base interactions energy: -410.657 where: short stacking energy: -184.325 Base-Backbone interact. energy: -1.314 local terms energy: -191.377514 where: bonds (distance) C4'-P energy: -35.406 bonds (distance) P-C4' energy: -39.436 flat angles C4'-P-C4' energy: -31.260 flat angles P-C4'-P energy: -30.985 tors. eta vs tors. theta energy: -54.291 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: 8 ===================================== Write number: 357 Temperature: 1.100000 Total energy: -558.802370 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.802370 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.802370 (E_RNA) where: Base-Base interactions energy: -375.446 where: short stacking energy: -156.486 Base-Backbone interact. energy: -0.044 local terms energy: -183.312856 where: bonds (distance) C4'-P energy: -38.459 bonds (distance) P-C4' energy: -33.480 flat angles C4'-P-C4' energy: -46.324 flat angles P-C4'-P energy: -23.554 tors. eta vs tors. theta energy: -41.496 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 357 Temperature: 1.150000 Total energy: -517.220197 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.220197 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.220197 (E_RNA) where: Base-Base interactions energy: -340.956 where: short stacking energy: -151.350 Base-Backbone interact. energy: -0.197 local terms energy: -176.067983 where: bonds (distance) C4'-P energy: -36.992 bonds (distance) P-C4' energy: -39.923 flat angles C4'-P-C4' energy: -35.640 flat angles P-C4'-P energy: -25.101 tors. eta vs tors. theta energy: -38.412 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: 7, replica: 6 ===================================== Write number: 357 Temperature: 1.200000 Total energy: -526.565066 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.565066 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.565066 (E_RNA) where: Base-Base interactions energy: -346.005 where: short stacking energy: -148.323 Base-Backbone interact. energy: 0.551 local terms energy: -181.111418 where: bonds (distance) C4'-P energy: -37.501 bonds (distance) P-C4' energy: -39.175 flat angles C4'-P-C4' energy: -41.599 flat angles P-C4'-P energy: -27.587 tors. eta vs tors. theta energy: -35.250 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 357 Temperature: 1.250000 Total energy: -420.583634 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -420.583634 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -420.583634 (E_RNA) where: Base-Base interactions energy: -257.574 where: short stacking energy: -129.319 Base-Backbone interact. energy: -0.268 local terms energy: -162.740890 where: bonds (distance) C4'-P energy: -39.384 bonds (distance) P-C4' energy: -31.714 flat angles C4'-P-C4' energy: -34.635 flat angles P-C4'-P energy: -23.662 tors. eta vs tors. theta energy: -33.346 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: 9, replica: 9 ===================================== Write number: 357 Temperature: 1.300000 Total energy: -296.858780 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -296.858780 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -296.858780 (E_RNA) where: Base-Base interactions energy: -159.579 where: short stacking energy: -86.503 Base-Backbone interact. energy: -1.240 local terms energy: -136.039454 where: bonds (distance) C4'-P energy: -32.730 bonds (distance) P-C4' energy: -43.642 flat angles C4'-P-C4' energy: -27.242 flat angles P-C4'-P energy: -15.384 tors. eta vs tors. theta energy: -17.040 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 357 Temperature: 1.350000 Total energy: -287.563649 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -287.563649 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -287.563649 (E_RNA) where: Base-Base interactions energy: -166.234 where: short stacking energy: -71.627 Base-Backbone interact. energy: 1.029 local terms energy: -122.358456 where: bonds (distance) C4'-P energy: -31.592 bonds (distance) P-C4' energy: -24.387 flat angles C4'-P-C4' energy: -33.124 flat angles P-C4'-P energy: -25.429 tors. eta vs tors. theta energy: -7.826 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: 1, replica: 4 ===================================== Write number: 358 Temperature: 0.900000 Total energy: -700.746003 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -700.746003 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -700.746003 (E_RNA) where: Base-Base interactions energy: -479.937 where: short stacking energy: -200.563 Base-Backbone interact. energy: -1.091 local terms energy: -219.717817 where: bonds (distance) C4'-P energy: -36.747 bonds (distance) P-C4' energy: -37.894 flat angles C4'-P-C4' energy: -48.143 flat angles P-C4'-P energy: -34.107 tors. eta vs tors. theta energy: -62.828 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: 3 ===================================== Write number: 358 Temperature: 0.950000 Total energy: -684.921158 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -684.921158 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -684.921158 (E_RNA) where: Base-Base interactions energy: -477.620 where: short stacking energy: -180.012 Base-Backbone interact. energy: 0.149 local terms energy: -207.450733 where: bonds (distance) C4'-P energy: -36.997 bonds (distance) P-C4' energy: -40.067 flat angles C4'-P-C4' energy: -44.361 flat angles P-C4'-P energy: -32.038 tors. eta vs tors. theta energy: -53.987 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: 7 ===================================== Write number: 358 Temperature: 1.000000 Total energy: -664.501729 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -664.501729 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -664.501729 (E_RNA) where: Base-Base interactions energy: -446.524 where: short stacking energy: -199.794 Base-Backbone interact. energy: -0.209 local terms energy: -217.768565 where: bonds (distance) C4'-P energy: -39.693 bonds (distance) P-C4' energy: -38.560 flat angles C4'-P-C4' energy: -44.984 flat angles P-C4'-P energy: -30.482 tors. eta vs tors. theta energy: -64.049 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: 2 ===================================== Write number: 358 Temperature: 1.050000 Total energy: -604.669327 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.669327 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.669327 (E_RNA) where: Base-Base interactions energy: -399.380 where: short stacking energy: -186.753 Base-Backbone interact. energy: -0.167 local terms energy: -205.122353 where: bonds (distance) C4'-P energy: -39.668 bonds (distance) P-C4' energy: -36.265 flat angles C4'-P-C4' energy: -38.583 flat angles P-C4'-P energy: -31.250 tors. eta vs tors. theta energy: -59.357 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: 8 ===================================== Write number: 358 Temperature: 1.100000 Total energy: -590.220771 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.220771 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.220771 (E_RNA) where: Base-Base interactions energy: -403.563 where: short stacking energy: -175.893 Base-Backbone interact. energy: -0.299 local terms energy: -186.359117 where: bonds (distance) C4'-P energy: -30.829 bonds (distance) P-C4' energy: -47.151 flat angles C4'-P-C4' energy: -40.282 flat angles P-C4'-P energy: -26.396 tors. eta vs tors. theta energy: -41.702 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: 1 ===================================== Write number: 358 Temperature: 1.150000 Total energy: -513.589702 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.589702 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.589702 (E_RNA) where: Base-Base interactions energy: -342.840 where: short stacking energy: -165.306 Base-Backbone interact. energy: -0.738 local terms energy: -170.011580 where: bonds (distance) C4'-P energy: -34.037 bonds (distance) P-C4' energy: -33.989 flat angles C4'-P-C4' energy: -40.020 flat angles P-C4'-P energy: -27.573 tors. eta vs tors. theta energy: -34.393 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 358 Temperature: 1.200000 Total energy: -538.781172 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.781172 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.781172 (E_RNA) where: Base-Base interactions energy: -363.546 where: short stacking energy: -158.706 Base-Backbone interact. energy: -0.407 local terms energy: -174.828351 where: bonds (distance) C4'-P energy: -34.302 bonds (distance) P-C4' energy: -36.141 flat angles C4'-P-C4' energy: -38.231 flat angles P-C4'-P energy: -20.630 tors. eta vs tors. theta energy: -45.524 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: 5 ===================================== Write number: 358 Temperature: 1.250000 Total energy: -369.158778 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -369.158778 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -369.158778 (E_RNA) where: Base-Base interactions energy: -228.148 where: short stacking energy: -115.514 Base-Backbone interact. energy: -0.689 local terms energy: -140.321939 where: bonds (distance) C4'-P energy: -30.410 bonds (distance) P-C4' energy: -39.539 flat angles C4'-P-C4' energy: -33.920 flat angles P-C4'-P energy: -12.891 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: 9, replica: 9 ===================================== Write number: 358 Temperature: 1.300000 Total energy: -280.269677 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -280.269677 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -280.269677 (E_RNA) where: Base-Base interactions energy: -149.800 where: short stacking energy: -78.559 Base-Backbone interact. energy: 0.431 local terms energy: -130.900468 where: bonds (distance) C4'-P energy: -34.794 bonds (distance) P-C4' energy: -31.640 flat angles C4'-P-C4' energy: -34.333 flat angles P-C4'-P energy: -18.501 tors. eta vs tors. theta energy: -11.633 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: 10, replica: 10 ===================================== Write number: 358 Temperature: 1.350000 Total energy: -321.807161 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -321.807161 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -321.807161 (E_RNA) where: Base-Base interactions energy: -190.455 where: short stacking energy: -90.926 Base-Backbone interact. energy: 0.543 local terms energy: -131.894855 where: bonds (distance) C4'-P energy: -30.959 bonds (distance) P-C4' energy: -35.734 flat angles C4'-P-C4' energy: -34.970 flat angles P-C4'-P energy: -21.679 tors. eta vs tors. theta energy: -8.553 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 359 Temperature: 0.900000 Total energy: -695.115811 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -695.115811 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -695.115811 (E_RNA) where: Base-Base interactions energy: -484.126 where: short stacking energy: -194.215 Base-Backbone interact. energy: -0.966 local terms energy: -210.023153 where: bonds (distance) C4'-P energy: -41.256 bonds (distance) P-C4' energy: -40.575 flat angles C4'-P-C4' energy: -46.149 flat angles P-C4'-P energy: -27.825 tors. eta vs tors. theta energy: -54.219 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: 359 Temperature: 0.950000 Total energy: -696.124467 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -696.124467 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -696.124467 (E_RNA) where: Base-Base interactions energy: -485.970 where: short stacking energy: -202.890 Base-Backbone interact. energy: -0.750 local terms energy: -209.404376 where: bonds (distance) C4'-P energy: -42.812 bonds (distance) P-C4' energy: -42.330 flat angles C4'-P-C4' energy: -45.024 flat angles P-C4'-P energy: -26.828 tors. eta vs tors. theta energy: -52.410 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: 7 ===================================== Write number: 359 Temperature: 1.000000 Total energy: -667.712266 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -667.712266 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -667.712266 (E_RNA) where: Base-Base interactions energy: -439.323 where: short stacking energy: -204.637 Base-Backbone interact. energy: -1.003 local terms energy: -227.385657 where: bonds (distance) C4'-P energy: -41.860 bonds (distance) P-C4' energy: -42.084 flat angles C4'-P-C4' energy: -45.112 flat angles P-C4'-P energy: -29.172 tors. eta vs tors. theta energy: -69.157 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 359 Temperature: 1.050000 Total energy: -616.916301 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -616.916301 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -616.916301 (E_RNA) where: Base-Base interactions energy: -398.149 where: short stacking energy: -181.492 Base-Backbone interact. energy: -0.216 local terms energy: -218.552167 where: bonds (distance) C4'-P energy: -34.599 bonds (distance) P-C4' energy: -47.914 flat angles C4'-P-C4' energy: -42.504 flat angles P-C4'-P energy: -27.304 tors. eta vs tors. theta energy: -66.231 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 359 Temperature: 1.100000 Total energy: -582.856731 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.856731 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.856731 (E_RNA) where: Base-Base interactions energy: -390.056 where: short stacking energy: -165.292 Base-Backbone interact. energy: -3.036 local terms energy: -189.765478 where: bonds (distance) C4'-P energy: -43.772 bonds (distance) P-C4' energy: -36.832 flat angles C4'-P-C4' energy: -37.532 flat angles P-C4'-P energy: -34.557 tors. eta vs tors. theta energy: -37.071 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: 6 ===================================== Write number: 359 Temperature: 1.150000 Total energy: -523.462892 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.462892 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.462892 (E_RNA) where: Base-Base interactions energy: -357.380 where: short stacking energy: -155.671 Base-Backbone interact. energy: 0.290 local terms energy: -166.372455 where: bonds (distance) C4'-P energy: -29.746 bonds (distance) P-C4' energy: -32.690 flat angles C4'-P-C4' energy: -39.062 flat angles P-C4'-P energy: -26.997 tors. eta vs tors. theta energy: -37.877 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 359 Temperature: 1.200000 Total energy: -500.078986 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -500.078986 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.078986 (E_RNA) where: Base-Base interactions energy: -334.536 where: short stacking energy: -138.709 Base-Backbone interact. energy: -0.271 local terms energy: -165.272548 where: bonds (distance) C4'-P energy: -42.516 bonds (distance) P-C4' energy: -37.467 flat angles C4'-P-C4' energy: -39.240 flat angles P-C4'-P energy: -10.260 tors. eta vs tors. theta energy: -35.789 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 359 Temperature: 1.250000 Total energy: -393.060106 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -393.060106 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -393.060106 (E_RNA) where: Base-Base interactions energy: -234.643 where: short stacking energy: -104.670 Base-Backbone interact. energy: 1.919 local terms energy: -160.336236 where: bonds (distance) C4'-P energy: -33.270 bonds (distance) P-C4' energy: -45.897 flat angles C4'-P-C4' energy: -29.494 flat angles P-C4'-P energy: -26.958 tors. eta vs tors. theta energy: -24.717 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 359 Temperature: 1.300000 Total energy: -319.117209 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -319.117209 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -319.117209 (E_RNA) where: Base-Base interactions energy: -196.216 where: short stacking energy: -109.708 Base-Backbone interact. energy: -0.644 local terms energy: -122.257222 where: bonds (distance) C4'-P energy: -20.012 bonds (distance) P-C4' energy: -36.252 flat angles C4'-P-C4' energy: -27.681 flat angles P-C4'-P energy: -20.940 tors. eta vs tors. theta energy: -17.372 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: 10 ===================================== Write number: 359 Temperature: 1.350000 Total energy: -265.081030 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -265.081030 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -265.081030 (E_RNA) where: Base-Base interactions energy: -144.426 where: short stacking energy: -61.120 Base-Backbone interact. energy: -0.040 local terms energy: -120.615320 where: bonds (distance) C4'-P energy: -30.814 bonds (distance) P-C4' energy: -31.311 flat angles C4'-P-C4' energy: -39.143 flat angles P-C4'-P energy: -23.105 tors. eta vs tors. theta energy: 3.758 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 360 Temperature: 0.900000 Total energy: -698.286564 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -698.286564 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -698.286564 (E_RNA) where: Base-Base interactions energy: -481.266 where: short stacking energy: -189.552 Base-Backbone interact. energy: -2.335 local terms energy: -214.686044 where: bonds (distance) C4'-P energy: -48.387 bonds (distance) P-C4' energy: -41.848 flat angles C4'-P-C4' energy: -39.439 flat angles P-C4'-P energy: -33.898 tors. eta vs tors. theta energy: -51.114 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 360 Temperature: 0.950000 Total energy: -679.104681 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -679.104681 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -679.104681 (E_RNA) where: Base-Base interactions energy: -466.869 where: short stacking energy: -202.660 Base-Backbone interact. energy: 0.093 local terms energy: -212.328565 where: bonds (distance) C4'-P energy: -39.172 bonds (distance) P-C4' energy: -37.215 flat angles C4'-P-C4' energy: -42.148 flat angles P-C4'-P energy: -30.692 tors. eta vs tors. theta energy: -63.103 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: 2 ===================================== Write number: 360 Temperature: 1.000000 Total energy: -649.968093 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -649.968093 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -649.968093 (E_RNA) where: Base-Base interactions energy: -438.858 where: short stacking energy: -195.854 Base-Backbone interact. energy: -0.258 local terms energy: -210.851505 where: bonds (distance) C4'-P energy: -40.512 bonds (distance) P-C4' energy: -35.795 flat angles C4'-P-C4' energy: -40.886 flat angles P-C4'-P energy: -28.409 tors. eta vs tors. theta energy: -65.250 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: 7 ===================================== Write number: 360 Temperature: 1.050000 Total energy: -645.351050 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -645.351050 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -645.351050 (E_RNA) where: Base-Base interactions energy: -450.051 where: short stacking energy: -201.365 Base-Backbone interact. energy: -0.534 local terms energy: -194.765980 where: bonds (distance) C4'-P energy: -38.831 bonds (distance) P-C4' energy: -35.728 flat angles C4'-P-C4' energy: -35.124 flat angles P-C4'-P energy: -28.205 tors. eta vs tors. theta energy: -56.879 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 360 Temperature: 1.100000 Total energy: -584.549552 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.549552 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.549552 (E_RNA) where: Base-Base interactions energy: -403.054 where: short stacking energy: -171.406 Base-Backbone interact. energy: 0.027 local terms energy: -181.522758 where: bonds (distance) C4'-P energy: -29.495 bonds (distance) P-C4' energy: -40.565 flat angles C4'-P-C4' energy: -44.462 flat angles P-C4'-P energy: -22.906 tors. eta vs tors. theta energy: -44.096 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 360 Temperature: 1.150000 Total energy: -502.521238 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -502.521238 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.521238 (E_RNA) where: Base-Base interactions energy: -348.258 where: short stacking energy: -130.462 Base-Backbone interact. energy: -0.382 local terms energy: -153.881071 where: bonds (distance) C4'-P energy: -29.237 bonds (distance) P-C4' energy: -37.172 flat angles C4'-P-C4' energy: -32.624 flat angles P-C4'-P energy: -22.544 tors. eta vs tors. theta energy: -32.304 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 360 Temperature: 1.200000 Total energy: -494.955732 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -494.955732 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.955732 (E_RNA) where: Base-Base interactions energy: -326.105 where: short stacking energy: -144.711 Base-Backbone interact. energy: -0.165 local terms energy: -168.685231 where: bonds (distance) C4'-P energy: -37.614 bonds (distance) P-C4' energy: -29.456 flat angles C4'-P-C4' energy: -37.925 flat angles P-C4'-P energy: -24.713 tors. eta vs tors. theta energy: -38.977 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 360 Temperature: 1.250000 Total energy: -423.752614 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -423.752614 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -423.752614 (E_RNA) where: Base-Base interactions energy: -261.259 where: short stacking energy: -118.686 Base-Backbone interact. energy: -0.613 local terms energy: -161.880486 where: bonds (distance) C4'-P energy: -37.741 bonds (distance) P-C4' energy: -42.546 flat angles C4'-P-C4' energy: -35.052 flat angles P-C4'-P energy: -16.725 tors. eta vs tors. theta energy: -29.816 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: 9, replica: 10 ===================================== Write number: 360 Temperature: 1.300000 Total energy: -308.577752 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -308.577752 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -308.577752 (E_RNA) where: Base-Base interactions energy: -177.135 where: short stacking energy: -98.000 Base-Backbone interact. energy: -1.093 local terms energy: -130.350065 where: bonds (distance) C4'-P energy: -35.510 bonds (distance) P-C4' energy: -30.423 flat angles C4'-P-C4' energy: -31.792 flat angles P-C4'-P energy: -21.217 tors. eta vs tors. theta energy: -11.408 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: 9 ===================================== Write number: 360 Temperature: 1.350000 Total energy: -289.443115 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -289.443115 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -289.443115 (E_RNA) where: Base-Base interactions energy: -156.385 where: short stacking energy: -83.405 Base-Backbone interact. energy: -0.242 local terms energy: -132.816561 where: bonds (distance) C4'-P energy: -33.028 bonds (distance) P-C4' energy: -32.287 flat angles C4'-P-C4' energy: -33.325 flat angles P-C4'-P energy: -23.066 tors. eta vs tors. theta energy: -11.111 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: 1, replica: 3 ===================================== Write number: 361 Temperature: 0.900000 Total energy: -699.161200 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -699.161200 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -699.161200 (E_RNA) where: Base-Base interactions energy: -481.924 where: short stacking energy: -191.584 Base-Backbone interact. energy: -1.380 local terms energy: -215.857472 where: bonds (distance) C4'-P energy: -42.102 bonds (distance) P-C4' energy: -41.695 flat angles C4'-P-C4' energy: -45.207 flat angles P-C4'-P energy: -33.666 tors. eta vs tors. theta energy: -53.188 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: 2, replica: 4 ===================================== Write number: 361 Temperature: 0.950000 Total energy: -685.068966 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -685.068966 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -685.068966 (E_RNA) where: Base-Base interactions energy: -465.106 where: short stacking energy: -205.292 Base-Backbone interact. energy: -1.016 local terms energy: -218.947786 where: bonds (distance) C4'-P energy: -44.039 bonds (distance) P-C4' energy: -42.898 flat angles C4'-P-C4' energy: -45.608 flat angles P-C4'-P energy: -25.366 tors. eta vs tors. theta energy: -61.036 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: 2 ===================================== Write number: 361 Temperature: 1.000000 Total energy: -622.370420 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -622.370420 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -622.370420 (E_RNA) where: Base-Base interactions energy: -407.504 where: short stacking energy: -184.958 Base-Backbone interact. energy: -0.028 local terms energy: -214.838493 where: bonds (distance) C4'-P energy: -33.966 bonds (distance) P-C4' energy: -45.164 flat angles C4'-P-C4' energy: -39.587 flat angles P-C4'-P energy: -31.669 tors. eta vs tors. theta energy: -64.453 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: 7 ===================================== Write number: 361 Temperature: 1.050000 Total energy: -648.689450 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -648.689450 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -648.689450 (E_RNA) where: Base-Base interactions energy: -439.977 where: short stacking energy: -200.398 Base-Backbone interact. energy: -0.055 local terms energy: -208.657263 where: bonds (distance) C4'-P energy: -29.508 bonds (distance) P-C4' energy: -35.352 flat angles C4'-P-C4' energy: -47.583 flat angles P-C4'-P energy: -33.040 tors. eta vs tors. theta energy: -63.174 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: 5, replica: 8 ===================================== Write number: 361 Temperature: 1.100000 Total energy: -597.593524 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.593524 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.593524 (E_RNA) where: Base-Base interactions energy: -409.831 where: short stacking energy: -177.291 Base-Backbone interact. energy: -1.378 local terms energy: -186.384362 where: bonds (distance) C4'-P energy: -34.000 bonds (distance) P-C4' energy: -39.587 flat angles C4'-P-C4' energy: -41.602 flat angles P-C4'-P energy: -24.910 tors. eta vs tors. theta energy: -46.285 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 361 Temperature: 1.150000 Total energy: -525.499336 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.499336 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.499336 (E_RNA) where: Base-Base interactions energy: -352.394 where: short stacking energy: -158.249 Base-Backbone interact. energy: -0.131 local terms energy: -172.974064 where: bonds (distance) C4'-P energy: -36.215 bonds (distance) P-C4' energy: -36.547 flat angles C4'-P-C4' energy: -41.239 flat angles P-C4'-P energy: -20.736 tors. eta vs tors. theta energy: -38.237 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 361 Temperature: 1.200000 Total energy: -476.243608 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -476.243608 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -476.243608 (E_RNA) where: Base-Base interactions energy: -320.813 where: short stacking energy: -130.800 Base-Backbone interact. energy: -0.802 local terms energy: -154.629087 where: bonds (distance) C4'-P energy: -34.307 bonds (distance) P-C4' energy: -30.688 flat angles C4'-P-C4' energy: -32.358 flat angles P-C4'-P energy: -27.780 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: 8, replica: 5 ===================================== Write number: 361 Temperature: 1.250000 Total energy: -414.133921 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -414.133921 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -414.133921 (E_RNA) where: Base-Base interactions energy: -247.095 where: short stacking energy: -102.412 Base-Backbone interact. energy: -0.338 local terms energy: -166.700964 where: bonds (distance) C4'-P energy: -37.011 bonds (distance) P-C4' energy: -43.682 flat angles C4'-P-C4' energy: -35.613 flat angles P-C4'-P energy: -25.383 tors. eta vs tors. theta energy: -25.012 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: 9, replica: 10 ===================================== Write number: 361 Temperature: 1.300000 Total energy: -311.204228 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -311.204228 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -311.204228 (E_RNA) where: Base-Base interactions energy: -175.614 where: short stacking energy: -92.759 Base-Backbone interact. energy: -0.638 local terms energy: -134.952475 where: bonds (distance) C4'-P energy: -34.508 bonds (distance) P-C4' energy: -30.941 flat angles C4'-P-C4' energy: -43.283 flat angles P-C4'-P energy: -18.472 tors. eta vs tors. theta energy: -7.749 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 361 Temperature: 1.350000 Total energy: -277.934894 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -277.934894 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -277.934894 (E_RNA) where: Base-Base interactions energy: -168.778 where: short stacking energy: -83.349 Base-Backbone interact. energy: -0.809 local terms energy: -108.348410 where: bonds (distance) C4'-P energy: -29.397 bonds (distance) P-C4' energy: -40.195 flat angles C4'-P-C4' energy: -25.063 flat angles P-C4'-P energy: -9.162 tors. eta vs tors. theta energy: -4.531 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 362 Temperature: 0.900000 Total energy: -689.257910 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -689.257910 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -689.257910 (E_RNA) where: Base-Base interactions energy: -477.344 where: short stacking energy: -208.286 Base-Backbone interact. energy: -1.942 local terms energy: -209.971198 where: bonds (distance) C4'-P energy: -45.601 bonds (distance) P-C4' energy: -38.075 flat angles C4'-P-C4' energy: -39.903 flat angles P-C4'-P energy: -24.425 tors. eta vs tors. theta energy: -61.967 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: 362 Temperature: 0.950000 Total energy: -667.540855 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -667.540855 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -667.540855 (E_RNA) where: Base-Base interactions energy: -454.061 where: short stacking energy: -182.890 Base-Backbone interact. energy: -1.483 local terms energy: -211.996576 where: bonds (distance) C4'-P energy: -41.046 bonds (distance) P-C4' energy: -40.329 flat angles C4'-P-C4' energy: -46.900 flat angles P-C4'-P energy: -27.155 tors. eta vs tors. theta energy: -56.566 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 362 Temperature: 1.000000 Total energy: -666.948146 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -666.948146 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -666.948146 (E_RNA) where: Base-Base interactions energy: -438.518 where: short stacking energy: -198.361 Base-Backbone interact. energy: -0.712 local terms energy: -227.717663 where: bonds (distance) C4'-P energy: -43.282 bonds (distance) P-C4' energy: -42.325 flat angles C4'-P-C4' energy: -45.508 flat angles P-C4'-P energy: -29.537 tors. eta vs tors. theta energy: -67.066 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: 2 ===================================== Write number: 362 Temperature: 1.050000 Total energy: -618.913637 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -618.913637 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -618.913637 (E_RNA) where: Base-Base interactions energy: -411.742 where: short stacking energy: -194.875 Base-Backbone interact. energy: -0.147 local terms energy: -207.024530 where: bonds (distance) C4'-P energy: -41.046 bonds (distance) P-C4' energy: -33.730 flat angles C4'-P-C4' energy: -38.695 flat angles P-C4'-P energy: -28.474 tors. eta vs tors. theta energy: -65.080 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: 1 ===================================== Write number: 362 Temperature: 1.100000 Total energy: -522.423610 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.423610 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.423610 (E_RNA) where: Base-Base interactions energy: -351.816 where: short stacking energy: -148.981 Base-Backbone interact. energy: 1.124 local terms energy: -171.731370 where: bonds (distance) C4'-P energy: -45.727 bonds (distance) P-C4' energy: -33.108 flat angles C4'-P-C4' energy: -40.834 flat angles P-C4'-P energy: -21.569 tors. eta vs tors. theta energy: -30.492 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: 8 ===================================== Write number: 362 Temperature: 1.150000 Total energy: -572.781210 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.781210 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.781210 (E_RNA) where: Base-Base interactions energy: -370.575 where: short stacking energy: -160.552 Base-Backbone interact. energy: -1.188 local terms energy: -201.018278 where: bonds (distance) C4'-P energy: -42.487 bonds (distance) P-C4' energy: -38.331 flat angles C4'-P-C4' energy: -45.081 flat angles P-C4'-P energy: -31.687 tors. eta vs tors. theta energy: -43.432 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: 7, replica: 6 ===================================== Write number: 362 Temperature: 1.200000 Total energy: -484.960303 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -484.960303 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -484.960303 (E_RNA) where: Base-Base interactions energy: -317.735 where: short stacking energy: -133.353 Base-Backbone interact. energy: 0.537 local terms energy: -167.762926 where: bonds (distance) C4'-P energy: -33.546 bonds (distance) P-C4' energy: -33.097 flat angles C4'-P-C4' energy: -39.012 flat angles P-C4'-P energy: -31.506 tors. eta vs tors. theta energy: -30.602 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 362 Temperature: 1.250000 Total energy: -416.364609 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -416.364609 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -416.364609 (E_RNA) where: Base-Base interactions energy: -261.478 where: short stacking energy: -129.689 Base-Backbone interact. energy: 2.996 local terms energy: -157.882396 where: bonds (distance) C4'-P energy: -35.135 bonds (distance) P-C4' energy: -33.179 flat angles C4'-P-C4' energy: -38.463 flat angles P-C4'-P energy: -24.225 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: 9, replica: 9 ===================================== Write number: 362 Temperature: 1.300000 Total energy: -312.800173 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -312.800173 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -312.800173 (E_RNA) where: Base-Base interactions energy: -175.362 where: short stacking energy: -83.695 Base-Backbone interact. energy: 2.441 local terms energy: -139.879179 where: bonds (distance) C4'-P energy: -36.657 bonds (distance) P-C4' energy: -42.564 flat angles C4'-P-C4' energy: -32.019 flat angles P-C4'-P energy: -16.359 tors. eta vs tors. theta energy: -12.281 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: 10, replica: 10 ===================================== Write number: 362 Temperature: 1.350000 Total energy: -297.556920 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -297.556920 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -297.556920 (E_RNA) where: Base-Base interactions energy: -162.566 where: short stacking energy: -93.014 Base-Backbone interact. energy: 0.900 local terms energy: -135.890934 where: bonds (distance) C4'-P energy: -32.826 bonds (distance) P-C4' energy: -28.514 flat angles C4'-P-C4' energy: -37.381 flat angles P-C4'-P energy: -25.857 tors. eta vs tors. theta energy: -11.312 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: 1, replica: 4 ===================================== Write number: 363 Temperature: 0.900000 Total energy: -705.192122 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -705.192122 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -705.192122 (E_RNA) where: Base-Base interactions energy: -477.697 where: short stacking energy: -199.197 Base-Backbone interact. energy: -1.405 local terms energy: -226.090347 where: bonds (distance) C4'-P energy: -42.227 bonds (distance) P-C4' energy: -40.387 flat angles C4'-P-C4' energy: -47.660 flat angles P-C4'-P energy: -32.107 tors. eta vs tors. theta energy: -63.708 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: 363 Temperature: 0.950000 Total energy: -683.198476 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -683.198476 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -683.198476 (E_RNA) where: Base-Base interactions energy: -478.752 where: short stacking energy: -189.764 Base-Backbone interact. energy: -0.708 local terms energy: -203.738268 where: bonds (distance) C4'-P energy: -44.385 bonds (distance) P-C4' energy: -29.638 flat angles C4'-P-C4' energy: -46.871 flat angles P-C4'-P energy: -27.497 tors. eta vs tors. theta energy: -55.348 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: 7 ===================================== Write number: 363 Temperature: 1.000000 Total energy: -650.253697 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -650.253697 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -650.253697 (E_RNA) where: Base-Base interactions energy: -437.356 where: short stacking energy: -188.302 Base-Backbone interact. energy: -0.380 local terms energy: -212.517531 where: bonds (distance) C4'-P energy: -40.222 bonds (distance) P-C4' energy: -38.025 flat angles C4'-P-C4' energy: -45.890 flat angles P-C4'-P energy: -31.388 tors. eta vs tors. theta energy: -56.991 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 363 Temperature: 1.050000 Total energy: -615.414873 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -615.414873 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -615.414873 (E_RNA) where: Base-Base interactions energy: -408.907 where: short stacking energy: -180.426 Base-Backbone interact. energy: 1.022 local terms energy: -207.530232 where: bonds (distance) C4'-P energy: -28.469 bonds (distance) P-C4' energy: -38.237 flat angles C4'-P-C4' energy: -49.041 flat angles P-C4'-P energy: -30.661 tors. eta vs tors. theta energy: -61.123 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 363 Temperature: 1.100000 Total energy: -557.827111 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.827111 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.827111 (E_RNA) where: Base-Base interactions energy: -362.157 where: short stacking energy: -163.046 Base-Backbone interact. energy: -0.516 local terms energy: -195.154002 where: bonds (distance) C4'-P energy: -45.816 bonds (distance) P-C4' energy: -35.517 flat angles C4'-P-C4' energy: -43.918 flat angles P-C4'-P energy: -23.527 tors. eta vs tors. theta energy: -46.376 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: 6 ===================================== Write number: 363 Temperature: 1.150000 Total energy: -520.374039 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.374039 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.374039 (E_RNA) where: Base-Base interactions energy: -336.780 where: short stacking energy: -136.044 Base-Backbone interact. energy: -1.647 local terms energy: -181.947237 where: bonds (distance) C4'-P energy: -43.081 bonds (distance) P-C4' energy: -37.931 flat angles C4'-P-C4' energy: -38.908 flat angles P-C4'-P energy: -24.450 tors. eta vs tors. theta energy: -37.577 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: 7, replica: 8 ===================================== Write number: 363 Temperature: 1.200000 Total energy: -528.964749 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.964749 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.964749 (E_RNA) where: Base-Base interactions energy: -377.362 where: short stacking energy: -149.912 Base-Backbone interact. energy: -0.357 local terms energy: -151.245180 where: bonds (distance) C4'-P energy: -21.977 bonds (distance) P-C4' energy: -26.428 flat angles C4'-P-C4' energy: -35.373 flat angles P-C4'-P energy: -29.959 tors. eta vs tors. theta energy: -37.509 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: 363 Temperature: 1.250000 Total energy: -398.285290 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -398.285290 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -398.285290 (E_RNA) where: Base-Base interactions energy: -249.272 where: short stacking energy: -126.724 Base-Backbone interact. energy: 0.090 local terms energy: -149.103193 where: bonds (distance) C4'-P energy: -26.503 bonds (distance) P-C4' energy: -41.167 flat angles C4'-P-C4' energy: -36.895 flat angles P-C4'-P energy: -20.492 tors. eta vs tors. theta energy: -24.046 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: 9, replica: 9 ===================================== Write number: 363 Temperature: 1.300000 Total energy: -325.883820 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -325.883820 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -325.883820 (E_RNA) where: Base-Base interactions energy: -211.667 where: short stacking energy: -87.550 Base-Backbone interact. energy: -1.373 local terms energy: -112.843801 where: bonds (distance) C4'-P energy: -34.872 bonds (distance) P-C4' energy: -26.147 flat angles C4'-P-C4' energy: -26.740 flat angles P-C4'-P energy: -15.524 tors. eta vs tors. theta energy: -9.560 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: 10 ===================================== Write number: 363 Temperature: 1.350000 Total energy: -281.877770 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -281.877770 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -281.877770 (E_RNA) where: Base-Base interactions energy: -161.303 where: short stacking energy: -73.894 Base-Backbone interact. energy: -0.557 local terms energy: -120.017820 where: bonds (distance) C4'-P energy: -38.824 bonds (distance) P-C4' energy: -34.507 flat angles C4'-P-C4' energy: -29.642 flat angles P-C4'-P energy: -14.572 tors. eta vs tors. theta energy: -2.473 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: 1, replica: 4 ===================================== Write number: 364 Temperature: 0.900000 Total energy: -706.378611 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -706.378611 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -706.378611 (E_RNA) where: Base-Base interactions energy: -477.401 where: short stacking energy: -209.696 Base-Backbone interact. energy: -0.806 local terms energy: -228.171853 where: bonds (distance) C4'-P energy: -40.934 bonds (distance) P-C4' energy: -38.360 flat angles C4'-P-C4' energy: -49.248 flat angles P-C4'-P energy: -35.570 tors. eta vs tors. theta energy: -64.060 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 364 Temperature: 0.950000 Total energy: -682.197211 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -682.197211 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -682.197211 (E_RNA) where: Base-Base interactions energy: -470.110 where: short stacking energy: -198.731 Base-Backbone interact. energy: -0.336 local terms energy: -211.751561 where: bonds (distance) C4'-P energy: -37.834 bonds (distance) P-C4' energy: -36.932 flat angles C4'-P-C4' energy: -45.396 flat angles P-C4'-P energy: -32.709 tors. eta vs tors. theta energy: -58.880 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 364 Temperature: 1.000000 Total energy: -626.008581 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -626.008581 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -626.008581 (E_RNA) where: Base-Base interactions energy: -425.965 where: short stacking energy: -195.586 Base-Backbone interact. energy: -0.295 local terms energy: -199.749236 where: bonds (distance) C4'-P energy: -39.838 bonds (distance) P-C4' energy: -36.945 flat angles C4'-P-C4' energy: -37.799 flat angles P-C4'-P energy: -31.173 tors. eta vs tors. theta energy: -53.993 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: 4, replica: 7 ===================================== Write number: 364 Temperature: 1.050000 Total energy: -638.897793 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -638.897793 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -638.897793 (E_RNA) where: Base-Base interactions energy: -435.749 where: short stacking energy: -191.143 Base-Backbone interact. energy: -0.126 local terms energy: -203.023352 where: bonds (distance) C4'-P energy: -44.930 bonds (distance) P-C4' energy: -37.602 flat angles C4'-P-C4' energy: -40.748 flat angles P-C4'-P energy: -25.232 tors. eta vs tors. theta energy: -54.511 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 364 Temperature: 1.100000 Total energy: -540.993543 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.993543 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.993543 (E_RNA) where: Base-Base interactions energy: -342.597 where: short stacking energy: -152.706 Base-Backbone interact. energy: -0.836 local terms energy: -197.560219 where: bonds (distance) C4'-P energy: -42.570 bonds (distance) P-C4' energy: -36.112 flat angles C4'-P-C4' energy: -44.613 flat angles P-C4'-P energy: -32.697 tors. eta vs tors. theta energy: -41.568 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 364 Temperature: 1.150000 Total energy: -508.316734 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.316734 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.316734 (E_RNA) where: Base-Base interactions energy: -343.845 where: short stacking energy: -137.395 Base-Backbone interact. energy: -3.179 local terms energy: -161.292709 where: bonds (distance) C4'-P energy: -39.940 bonds (distance) P-C4' energy: -38.824 flat angles C4'-P-C4' energy: -37.094 flat angles P-C4'-P energy: -17.976 tors. eta vs tors. theta energy: -27.458 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 364 Temperature: 1.200000 Total energy: -531.831032 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.831032 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.831032 (E_RNA) where: Base-Base interactions energy: -374.579 where: short stacking energy: -145.008 Base-Backbone interact. energy: 0.316 local terms energy: -157.568167 where: bonds (distance) C4'-P energy: -32.416 bonds (distance) P-C4' energy: -22.262 flat angles C4'-P-C4' energy: -37.976 flat angles P-C4'-P energy: -26.532 tors. eta vs tors. theta energy: -38.382 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: 8, replica: 5 ===================================== Write number: 364 Temperature: 1.250000 Total energy: -404.626571 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -404.626571 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -404.626571 (E_RNA) where: Base-Base interactions energy: -255.072 where: short stacking energy: -123.376 Base-Backbone interact. energy: 0.082 local terms energy: -149.636008 where: bonds (distance) C4'-P energy: -28.345 bonds (distance) P-C4' energy: -36.487 flat angles C4'-P-C4' energy: -34.033 flat angles P-C4'-P energy: -17.940 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: 9, replica: 9 ===================================== Write number: 364 Temperature: 1.300000 Total energy: -314.089703 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -314.089703 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -314.089703 (E_RNA) where: Base-Base interactions energy: -183.910 where: short stacking energy: -75.482 Base-Backbone interact. energy: -0.751 local terms energy: -129.428966 where: bonds (distance) C4'-P energy: -30.883 bonds (distance) P-C4' energy: -38.159 flat angles C4'-P-C4' energy: -31.459 flat angles P-C4'-P energy: -17.250 tors. eta vs tors. theta energy: -11.678 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 364 Temperature: 1.350000 Total energy: -307.597592 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -307.597592 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -307.597592 (E_RNA) where: Base-Base interactions energy: -179.848 where: short stacking energy: -103.757 Base-Backbone interact. energy: -0.049 local terms energy: -127.700396 where: bonds (distance) C4'-P energy: -26.876 bonds (distance) P-C4' energy: -38.291 flat angles C4'-P-C4' energy: -34.839 flat angles P-C4'-P energy: -12.238 tors. eta vs tors. theta energy: -15.456 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: 4 ===================================== Write number: 365 Temperature: 0.900000 Total energy: -706.166296 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -706.166296 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -706.166296 (E_RNA) where: Base-Base interactions energy: -479.589 where: short stacking energy: -202.103 Base-Backbone interact. energy: -0.709 local terms energy: -225.868175 where: bonds (distance) C4'-P energy: -42.624 bonds (distance) P-C4' energy: -41.237 flat angles C4'-P-C4' energy: -44.383 flat angles P-C4'-P energy: -30.724 tors. eta vs tors. theta energy: -66.900 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: 2, replica: 3 ===================================== Write number: 365 Temperature: 0.950000 Total energy: -680.358130 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -680.358130 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -680.358130 (E_RNA) where: Base-Base interactions energy: -480.338 where: short stacking energy: -204.916 Base-Backbone interact. energy: -0.310 local terms energy: -199.710669 where: bonds (distance) C4'-P energy: -31.038 bonds (distance) P-C4' energy: -44.158 flat angles C4'-P-C4' energy: -35.898 flat angles P-C4'-P energy: -32.662 tors. eta vs tors. theta energy: -55.955 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 365 Temperature: 1.000000 Total energy: -625.559073 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -625.559073 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -625.559073 (E_RNA) where: Base-Base interactions energy: -422.599 where: short stacking energy: -197.238 Base-Backbone interact. energy: 0.362 local terms energy: -203.322230 where: bonds (distance) C4'-P energy: -34.579 bonds (distance) P-C4' energy: -36.529 flat angles C4'-P-C4' energy: -47.351 flat angles P-C4'-P energy: -22.467 tors. eta vs tors. theta energy: -62.397 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: 4, replica: 7 ===================================== Write number: 365 Temperature: 1.050000 Total energy: -641.557042 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -641.557042 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -641.557042 (E_RNA) where: Base-Base interactions energy: -428.084 where: short stacking energy: -183.989 Base-Backbone interact. energy: 0.744 local terms energy: -214.217398 where: bonds (distance) C4'-P energy: -44.496 bonds (distance) P-C4' energy: -39.900 flat angles C4'-P-C4' energy: -41.372 flat angles P-C4'-P energy: -29.871 tors. eta vs tors. theta energy: -58.579 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: 5, replica: 6 ===================================== Write number: 365 Temperature: 1.100000 Total energy: -546.571794 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.571794 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.571794 (E_RNA) where: Base-Base interactions energy: -370.539 where: short stacking energy: -168.336 Base-Backbone interact. energy: -1.286 local terms energy: -174.746849 where: bonds (distance) C4'-P energy: -35.624 bonds (distance) P-C4' energy: -42.763 flat angles C4'-P-C4' energy: -41.487 flat angles P-C4'-P energy: -12.943 tors. eta vs tors. theta energy: -41.930 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: 6, replica: 8 ===================================== Write number: 365 Temperature: 1.150000 Total energy: -556.121583 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.121583 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.121583 (E_RNA) where: Base-Base interactions energy: -392.607 where: short stacking energy: -161.659 Base-Backbone interact. energy: -0.470 local terms energy: -163.045315 where: bonds (distance) C4'-P energy: -29.434 bonds (distance) P-C4' energy: -31.357 flat angles C4'-P-C4' energy: -31.857 flat angles P-C4'-P energy: -29.345 tors. eta vs tors. theta energy: -41.052 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 365 Temperature: 1.200000 Total energy: -509.235364 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -509.235364 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.235364 (E_RNA) where: Base-Base interactions energy: -339.580 where: short stacking energy: -142.592 Base-Backbone interact. energy: 1.004 local terms energy: -170.659571 where: bonds (distance) C4'-P energy: -38.719 bonds (distance) P-C4' energy: -35.420 flat angles C4'-P-C4' energy: -40.534 flat angles P-C4'-P energy: -25.043 tors. eta vs tors. theta energy: -30.944 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 365 Temperature: 1.250000 Total energy: -360.718580 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -360.718580 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -360.718580 (E_RNA) where: Base-Base interactions energy: -216.120 where: short stacking energy: -100.724 Base-Backbone interact. energy: -0.695 local terms energy: -143.903683 where: bonds (distance) C4'-P energy: -33.125 bonds (distance) P-C4' energy: -44.431 flat angles C4'-P-C4' energy: -32.131 flat angles P-C4'-P energy: -24.541 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: 9, replica: 9 ===================================== Write number: 365 Temperature: 1.300000 Total energy: -310.216494 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -310.216494 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -310.216494 (E_RNA) where: Base-Base interactions energy: -169.626 where: short stacking energy: -86.139 Base-Backbone interact. energy: 0.612 local terms energy: -141.202960 where: bonds (distance) C4'-P energy: -39.511 bonds (distance) P-C4' energy: -30.567 flat angles C4'-P-C4' energy: -39.882 flat angles P-C4'-P energy: -21.310 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: 10, replica: 10 ===================================== Write number: 365 Temperature: 1.350000 Total energy: -277.738065 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -277.738065 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -277.738065 (E_RNA) where: Base-Base interactions energy: -158.718 where: short stacking energy: -85.982 Base-Backbone interact. energy: 0.536 local terms energy: -119.556771 where: bonds (distance) C4'-P energy: -36.431 bonds (distance) P-C4' energy: -34.053 flat angles C4'-P-C4' energy: -20.207 flat angles P-C4'-P energy: -22.631 tors. eta vs tors. theta energy: -6.236 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 366 Temperature: 0.900000 Total energy: -692.642326 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -692.642326 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -692.642326 (E_RNA) where: Base-Base interactions energy: -474.229 where: short stacking energy: -214.981 Base-Backbone interact. energy: 0.656 local terms energy: -219.069027 where: bonds (distance) C4'-P energy: -38.095 bonds (distance) P-C4' energy: -43.280 flat angles C4'-P-C4' energy: -47.283 flat angles P-C4'-P energy: -29.625 tors. eta vs tors. theta energy: -60.786 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: 4 ===================================== Write number: 366 Temperature: 0.950000 Total energy: -696.349609 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -696.349609 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -696.349609 (E_RNA) where: Base-Base interactions energy: -475.407 where: short stacking energy: -205.337 Base-Backbone interact. energy: 0.641 local terms energy: -221.584327 where: bonds (distance) C4'-P energy: -35.515 bonds (distance) P-C4' energy: -40.303 flat angles C4'-P-C4' energy: -45.908 flat angles P-C4'-P energy: -31.420 tors. eta vs tors. theta energy: -68.438 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 366 Temperature: 1.000000 Total energy: -655.979089 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -655.979089 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -655.979089 (E_RNA) where: Base-Base interactions energy: -447.151 where: short stacking energy: -195.829 Base-Backbone interact. energy: 0.018 local terms energy: -208.846205 where: bonds (distance) C4'-P energy: -37.950 bonds (distance) P-C4' energy: -43.658 flat angles C4'-P-C4' energy: -38.229 flat angles P-C4'-P energy: -33.617 tors. eta vs tors. theta energy: -55.392 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: 2 ===================================== Write number: 366 Temperature: 1.050000 Total energy: -605.702863 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.702863 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.702863 (E_RNA) where: Base-Base interactions energy: -401.386 where: short stacking energy: -174.974 Base-Backbone interact. energy: -0.077 local terms energy: -204.239085 where: bonds (distance) C4'-P energy: -31.451 bonds (distance) P-C4' energy: -42.356 flat angles C4'-P-C4' energy: -41.280 flat angles P-C4'-P energy: -25.906 tors. eta vs tors. theta energy: -63.246 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 366 Temperature: 1.100000 Total energy: -574.221481 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.221481 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.221481 (E_RNA) where: Base-Base interactions energy: -397.020 where: short stacking energy: -150.050 Base-Backbone interact. energy: 0.827 local terms energy: -178.028522 where: bonds (distance) C4'-P energy: -32.178 bonds (distance) P-C4' energy: -41.597 flat angles C4'-P-C4' energy: -42.416 flat angles P-C4'-P energy: -20.075 tors. eta vs tors. theta energy: -41.763 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: 6 ===================================== Write number: 366 Temperature: 1.150000 Total energy: -536.677664 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.677664 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.677664 (E_RNA) where: Base-Base interactions energy: -364.919 where: short stacking energy: -154.682 Base-Backbone interact. energy: -0.577 local terms energy: -171.181311 where: bonds (distance) C4'-P energy: -35.384 bonds (distance) P-C4' energy: -27.511 flat angles C4'-P-C4' energy: -43.452 flat angles P-C4'-P energy: -26.294 tors. eta vs tors. theta energy: -38.541 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: 1 ===================================== Write number: 366 Temperature: 1.200000 Total energy: -511.812265 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.812265 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.812265 (E_RNA) where: Base-Base interactions energy: -353.304 where: short stacking energy: -147.280 Base-Backbone interact. energy: -0.245 local terms energy: -158.263027 where: bonds (distance) C4'-P energy: -33.653 bonds (distance) P-C4' energy: -38.602 flat angles C4'-P-C4' energy: -38.833 flat angles P-C4'-P energy: -19.521 tors. eta vs tors. theta energy: -27.654 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 366 Temperature: 1.250000 Total energy: -377.402450 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -377.402450 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -377.402450 (E_RNA) where: Base-Base interactions energy: -242.567 where: short stacking energy: -107.832 Base-Backbone interact. energy: 0.507 local terms energy: -135.343064 where: bonds (distance) C4'-P energy: -35.616 bonds (distance) P-C4' energy: -37.738 flat angles C4'-P-C4' energy: -27.422 flat angles P-C4'-P energy: -14.320 tors. eta vs tors. theta energy: -20.247 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: 9, replica: 10 ===================================== Write number: 366 Temperature: 1.300000 Total energy: -304.307582 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -304.307582 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -304.307582 (E_RNA) where: Base-Base interactions energy: -170.913 where: short stacking energy: -85.279 Base-Backbone interact. energy: -0.440 local terms energy: -132.954693 where: bonds (distance) C4'-P energy: -34.233 bonds (distance) P-C4' energy: -34.149 flat angles C4'-P-C4' energy: -21.537 flat angles P-C4'-P energy: -25.939 tors. eta vs tors. theta energy: -17.098 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: 9 ===================================== Write number: 366 Temperature: 1.350000 Total energy: -284.374914 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -284.374914 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -284.374914 (E_RNA) where: Base-Base interactions energy: -150.663 where: short stacking energy: -71.280 Base-Backbone interact. energy: -1.686 local terms energy: -132.026686 where: bonds (distance) C4'-P energy: -29.229 bonds (distance) P-C4' energy: -36.523 flat angles C4'-P-C4' energy: -37.301 flat angles P-C4'-P energy: -25.849 tors. eta vs tors. theta energy: -3.124 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 367 Temperature: 0.900000 Total energy: -700.124381 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -700.124381 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -700.124381 (E_RNA) where: Base-Base interactions energy: -480.481 where: short stacking energy: -198.906 Base-Backbone interact. energy: 0.989 local terms energy: -220.632279 where: bonds (distance) C4'-P energy: -36.584 bonds (distance) P-C4' energy: -51.627 flat angles C4'-P-C4' energy: -44.958 flat angles P-C4'-P energy: -31.626 tors. eta vs tors. theta energy: -55.838 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: 4 ===================================== Write number: 367 Temperature: 0.950000 Total energy: -695.193068 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -695.193068 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -695.193068 (E_RNA) where: Base-Base interactions energy: -476.671 where: short stacking energy: -201.602 Base-Backbone interact. energy: -1.829 local terms energy: -216.692581 where: bonds (distance) C4'-P energy: -40.786 bonds (distance) P-C4' energy: -39.340 flat angles C4'-P-C4' energy: -43.867 flat angles P-C4'-P energy: -28.759 tors. eta vs tors. theta energy: -63.940 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: 3, replica: 7 ===================================== Write number: 367 Temperature: 1.000000 Total energy: -646.455761 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -646.455761 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -646.455761 (E_RNA) where: Base-Base interactions energy: -441.300 where: short stacking energy: -198.005 Base-Backbone interact. energy: -0.057 local terms energy: -205.099227 where: bonds (distance) C4'-P energy: -39.416 bonds (distance) P-C4' energy: -31.973 flat angles C4'-P-C4' energy: -44.612 flat angles P-C4'-P energy: -29.747 tors. eta vs tors. theta energy: -59.351 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: 4, replica: 8 ===================================== Write number: 367 Temperature: 1.050000 Total energy: -612.965081 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -612.965081 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.965081 (E_RNA) where: Base-Base interactions energy: -433.764 where: short stacking energy: -172.421 Base-Backbone interact. energy: -0.441 local terms energy: -178.760368 where: bonds (distance) C4'-P energy: -39.027 bonds (distance) P-C4' energy: -28.117 flat angles C4'-P-C4' energy: -39.756 flat angles P-C4'-P energy: -32.243 tors. eta vs tors. theta energy: -39.617 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: 2 ===================================== Write number: 367 Temperature: 1.100000 Total energy: -589.942897 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.942897 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.942897 (E_RNA) where: Base-Base interactions energy: -396.232 where: short stacking energy: -158.615 Base-Backbone interact. energy: -0.241 local terms energy: -193.469778 where: bonds (distance) C4'-P energy: -35.200 bonds (distance) P-C4' energy: -39.423 flat angles C4'-P-C4' energy: -32.904 flat angles P-C4'-P energy: -31.638 tors. eta vs tors. theta energy: -54.304 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 367 Temperature: 1.150000 Total energy: -503.076001 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -503.076001 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.076001 (E_RNA) where: Base-Base interactions energy: -341.787 where: short stacking energy: -144.855 Base-Backbone interact. energy: -0.122 local terms energy: -161.166977 where: bonds (distance) C4'-P energy: -32.971 bonds (distance) P-C4' energy: -34.769 flat angles C4'-P-C4' energy: -33.193 flat angles P-C4'-P energy: -23.087 tors. eta vs tors. theta energy: -37.147 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: 7, replica: 1 ===================================== Write number: 367 Temperature: 1.200000 Total energy: -501.692526 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -501.692526 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.692526 (E_RNA) where: Base-Base interactions energy: -344.953 where: short stacking energy: -138.889 Base-Backbone interact. energy: -0.804 local terms energy: -155.935843 where: bonds (distance) C4'-P energy: -18.607 bonds (distance) P-C4' energy: -41.120 flat angles C4'-P-C4' energy: -38.178 flat angles P-C4'-P energy: -25.484 tors. eta vs tors. theta energy: -32.547 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 367 Temperature: 1.250000 Total energy: -328.294281 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -328.294281 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -328.294281 (E_RNA) where: Base-Base interactions energy: -184.058 where: short stacking energy: -105.865 Base-Backbone interact. energy: -0.394 local terms energy: -143.842213 where: bonds (distance) C4'-P energy: -30.551 bonds (distance) P-C4' energy: -41.330 flat angles C4'-P-C4' energy: -39.564 flat angles P-C4'-P energy: -10.030 tors. eta vs tors. theta energy: -22.368 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: 5 ===================================== Write number: 367 Temperature: 1.300000 Total energy: -361.119799 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -361.119799 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -361.119799 (E_RNA) where: Base-Base interactions energy: -211.187 where: short stacking energy: -104.670 Base-Backbone interact. energy: -0.763 local terms energy: -149.169808 where: bonds (distance) C4'-P energy: -29.590 bonds (distance) P-C4' energy: -34.487 flat angles C4'-P-C4' energy: -31.778 flat angles P-C4'-P energy: -28.117 tors. eta vs tors. theta energy: -25.199 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 367 Temperature: 1.350000 Total energy: -303.744513 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -303.744513 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -303.744513 (E_RNA) where: Base-Base interactions energy: -198.914 where: short stacking energy: -80.756 Base-Backbone interact. energy: -0.610 local terms energy: -104.221126 where: bonds (distance) C4'-P energy: -24.786 bonds (distance) P-C4' energy: -30.705 flat angles C4'-P-C4' energy: -29.570 flat angles P-C4'-P energy: -11.134 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: 1, replica: 4 ===================================== Write number: 368 Temperature: 0.900000 Total energy: -709.031985 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -709.031985 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -709.031985 (E_RNA) where: Base-Base interactions energy: -480.515 where: short stacking energy: -209.818 Base-Backbone interact. energy: -0.297 local terms energy: -228.219360 where: bonds (distance) C4'-P energy: -36.245 bonds (distance) P-C4' energy: -39.212 flat angles C4'-P-C4' energy: -51.103 flat angles P-C4'-P energy: -36.323 tors. eta vs tors. theta energy: -65.336 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 368 Temperature: 0.950000 Total energy: -675.661418 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -675.661418 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -675.661418 (E_RNA) where: Base-Base interactions energy: -472.545 where: short stacking energy: -187.559 Base-Backbone interact. energy: -0.383 local terms energy: -202.733626 where: bonds (distance) C4'-P energy: -30.850 bonds (distance) P-C4' energy: -37.407 flat angles C4'-P-C4' energy: -46.670 flat angles P-C4'-P energy: -31.439 tors. eta vs tors. theta energy: -56.369 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 368 Temperature: 1.000000 Total energy: -630.143437 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -630.143437 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -630.143437 (E_RNA) where: Base-Base interactions energy: -435.137 where: short stacking energy: -168.497 Base-Backbone interact. energy: -0.999 local terms energy: -194.007524 where: bonds (distance) C4'-P energy: -37.631 bonds (distance) P-C4' energy: -37.031 flat angles C4'-P-C4' energy: -37.790 flat angles P-C4'-P energy: -31.390 tors. eta vs tors. theta energy: -50.166 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: 4, replica: 7 ===================================== Write number: 368 Temperature: 1.050000 Total energy: -628.487572 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -628.487572 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -628.487572 (E_RNA) where: Base-Base interactions energy: -447.922 where: short stacking energy: -185.962 Base-Backbone interact. energy: 0.950 local terms energy: -181.515459 where: bonds (distance) C4'-P energy: -28.660 bonds (distance) P-C4' energy: -28.994 flat angles C4'-P-C4' energy: -36.170 flat angles P-C4'-P energy: -27.850 tors. eta vs tors. theta energy: -59.841 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 368 Temperature: 1.100000 Total energy: -588.567605 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.567605 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.567605 (E_RNA) where: Base-Base interactions energy: -389.262 where: short stacking energy: -180.331 Base-Backbone interact. energy: -0.463 local terms energy: -198.842203 where: bonds (distance) C4'-P energy: -41.284 bonds (distance) P-C4' energy: -30.570 flat angles C4'-P-C4' energy: -43.941 flat angles P-C4'-P energy: -22.225 tors. eta vs tors. theta energy: -60.821 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 368 Temperature: 1.150000 Total energy: -525.850680 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.850680 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.850680 (E_RNA) where: Base-Base interactions energy: -353.793 where: short stacking energy: -156.659 Base-Backbone interact. energy: 0.161 local terms energy: -172.218588 where: bonds (distance) C4'-P energy: -33.450 bonds (distance) P-C4' energy: -33.997 flat angles C4'-P-C4' energy: -39.016 flat angles P-C4'-P energy: -18.645 tors. eta vs tors. theta energy: -47.111 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: 1 ===================================== Write number: 368 Temperature: 1.200000 Total energy: -512.495678 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.495678 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.495678 (E_RNA) where: Base-Base interactions energy: -351.330 where: short stacking energy: -141.266 Base-Backbone interact. energy: 0.340 local terms energy: -161.505470 where: bonds (distance) C4'-P energy: -32.760 bonds (distance) P-C4' energy: -31.751 flat angles C4'-P-C4' energy: -42.079 flat angles P-C4'-P energy: -19.332 tors. eta vs tors. theta energy: -35.582 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: 10 ===================================== Write number: 368 Temperature: 1.250000 Total energy: -330.480027 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -330.480027 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -330.480027 (E_RNA) where: Base-Base interactions energy: -182.647 where: short stacking energy: -101.392 Base-Backbone interact. energy: 1.576 local terms energy: -149.409439 where: bonds (distance) C4'-P energy: -42.528 bonds (distance) P-C4' energy: -31.188 flat angles C4'-P-C4' energy: -43.392 flat angles P-C4'-P energy: -18.779 tors. eta vs tors. theta energy: -13.523 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 368 Temperature: 1.300000 Total energy: -367.048011 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -367.048011 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -367.048011 (E_RNA) where: Base-Base interactions energy: -235.063 where: short stacking energy: -93.177 Base-Backbone interact. energy: -2.252 local terms energy: -129.732980 where: bonds (distance) C4'-P energy: -36.700 bonds (distance) P-C4' energy: -29.314 flat angles C4'-P-C4' energy: -31.381 flat angles P-C4'-P energy: -19.587 tors. eta vs tors. theta energy: -12.751 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 368 Temperature: 1.350000 Total energy: -279.867195 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -279.867195 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -279.867195 (E_RNA) where: Base-Base interactions energy: -162.448 where: short stacking energy: -81.936 Base-Backbone interact. energy: -0.529 local terms energy: -116.889702 where: bonds (distance) C4'-P energy: -39.113 bonds (distance) P-C4' energy: -21.557 flat angles C4'-P-C4' energy: -27.426 flat angles P-C4'-P energy: -27.457 tors. eta vs tors. theta energy: -1.338 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 369 Temperature: 0.900000 Total energy: -708.735892 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -708.735892 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -708.735892 (E_RNA) where: Base-Base interactions energy: -486.119 where: short stacking energy: -209.012 Base-Backbone interact. energy: -1.848 local terms energy: -220.769665 where: bonds (distance) C4'-P energy: -34.547 bonds (distance) P-C4' energy: -38.799 flat angles C4'-P-C4' energy: -45.785 flat angles P-C4'-P energy: -32.225 tors. eta vs tors. theta energy: -69.413 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 369 Temperature: 0.950000 Total energy: -667.412370 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -667.412370 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -667.412370 (E_RNA) where: Base-Base interactions energy: -469.948 where: short stacking energy: -200.587 Base-Backbone interact. energy: -1.023 local terms energy: -196.441061 where: bonds (distance) C4'-P energy: -33.551 bonds (distance) P-C4' energy: -34.471 flat angles C4'-P-C4' energy: -39.745 flat angles P-C4'-P energy: -33.716 tors. eta vs tors. theta energy: -54.958 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 369 Temperature: 1.000000 Total energy: -671.580707 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -671.580707 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -671.580707 (E_RNA) where: Base-Base interactions energy: -462.487 where: short stacking energy: -201.024 Base-Backbone interact. energy: 0.143 local terms energy: -209.237075 where: bonds (distance) C4'-P energy: -39.840 bonds (distance) P-C4' energy: -38.516 flat angles C4'-P-C4' energy: -45.467 flat angles P-C4'-P energy: -23.299 tors. eta vs tors. theta energy: -62.114 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: 7 ===================================== Write number: 369 Temperature: 1.050000 Total energy: -612.229984 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -612.229984 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.229984 (E_RNA) where: Base-Base interactions energy: -408.003 where: short stacking energy: -175.790 Base-Backbone interact. energy: -1.170 local terms energy: -203.057048 where: bonds (distance) C4'-P energy: -40.407 bonds (distance) P-C4' energy: -37.351 flat angles C4'-P-C4' energy: -47.565 flat angles P-C4'-P energy: -25.302 tors. eta vs tors. theta energy: -52.432 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 369 Temperature: 1.100000 Total energy: -581.721210 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.721210 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.721210 (E_RNA) where: Base-Base interactions energy: -378.775 where: short stacking energy: -177.584 Base-Backbone interact. energy: -0.187 local terms energy: -202.759596 where: bonds (distance) C4'-P energy: -40.669 bonds (distance) P-C4' energy: -41.298 flat angles C4'-P-C4' energy: -37.487 flat angles P-C4'-P energy: -28.462 tors. eta vs tors. theta energy: -54.844 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 369 Temperature: 1.150000 Total energy: -561.700392 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.700392 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.700392 (E_RNA) where: Base-Base interactions energy: -366.644 where: short stacking energy: -168.513 Base-Backbone interact. energy: -0.126 local terms energy: -194.930236 where: bonds (distance) C4'-P energy: -33.519 bonds (distance) P-C4' energy: -43.538 flat angles C4'-P-C4' energy: -42.370 flat angles P-C4'-P energy: -30.763 tors. eta vs tors. theta energy: -44.739 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: 6 ===================================== Write number: 369 Temperature: 1.200000 Total energy: -503.309045 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -503.309045 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.309045 (E_RNA) where: Base-Base interactions energy: -350.033 where: short stacking energy: -146.663 Base-Backbone interact. energy: -0.016 local terms energy: -153.260554 where: bonds (distance) C4'-P energy: -32.932 bonds (distance) P-C4' energy: -16.421 flat angles C4'-P-C4' energy: -35.782 flat angles P-C4'-P energy: -30.340 tors. eta vs tors. theta energy: -37.785 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: 8, replica: 5 ===================================== Write number: 369 Temperature: 1.250000 Total energy: -385.026789 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -385.026789 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -385.026789 (E_RNA) where: Base-Base interactions energy: -230.494 where: short stacking energy: -119.394 Base-Backbone interact. energy: -0.094 local terms energy: -154.438803 where: bonds (distance) C4'-P energy: -34.274 bonds (distance) P-C4' energy: -27.258 flat angles C4'-P-C4' energy: -41.238 flat angles P-C4'-P energy: -19.498 tors. eta vs tors. theta energy: -32.171 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: 10 ===================================== Write number: 369 Temperature: 1.300000 Total energy: -305.984252 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -305.984252 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -305.984252 (E_RNA) where: Base-Base interactions energy: -172.647 where: short stacking energy: -102.401 Base-Backbone interact. energy: -0.122 local terms energy: -133.215862 where: bonds (distance) C4'-P energy: -32.025 bonds (distance) P-C4' energy: -33.348 flat angles C4'-P-C4' energy: -28.532 flat angles P-C4'-P energy: -19.824 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: 10, replica: 9 ===================================== Write number: 369 Temperature: 1.350000 Total energy: -285.468675 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -285.468675 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -285.468675 (E_RNA) where: Base-Base interactions energy: -159.901 where: short stacking energy: -65.313 Base-Backbone interact. energy: -0.985 local terms energy: -124.582983 where: bonds (distance) C4'-P energy: -33.163 bonds (distance) P-C4' energy: -36.468 flat angles C4'-P-C4' energy: -31.633 flat angles P-C4'-P energy: -15.191 tors. eta vs tors. theta energy: -8.128 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 370 Temperature: 0.900000 Total energy: -700.391322 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -700.391322 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -700.391322 (E_RNA) where: Base-Base interactions energy: -476.633 where: short stacking energy: -214.450 Base-Backbone interact. energy: 0.553 local terms energy: -224.311429 where: bonds (distance) C4'-P energy: -43.145 bonds (distance) P-C4' energy: -42.588 flat angles C4'-P-C4' energy: -45.803 flat angles P-C4'-P energy: -29.150 tors. eta vs tors. theta energy: -63.625 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: 2, replica: 8 ===================================== Write number: 370 Temperature: 0.950000 Total energy: -660.293371 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -660.293371 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -660.293371 (E_RNA) where: Base-Base interactions energy: -470.642 where: short stacking energy: -194.590 Base-Backbone interact. energy: 0.593 local terms energy: -190.244697 where: bonds (distance) C4'-P energy: -26.813 bonds (distance) P-C4' energy: -34.673 flat angles C4'-P-C4' energy: -43.546 flat angles P-C4'-P energy: -33.952 tors. eta vs tors. theta energy: -51.261 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 370 Temperature: 1.000000 Total energy: -647.477582 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -647.477582 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -647.477582 (E_RNA) where: Base-Base interactions energy: -445.642 where: short stacking energy: -198.222 Base-Backbone interact. energy: -0.408 local terms energy: -201.427088 where: bonds (distance) C4'-P energy: -31.853 bonds (distance) P-C4' energy: -41.282 flat angles C4'-P-C4' energy: -49.749 flat angles P-C4'-P energy: -19.219 tors. eta vs tors. theta energy: -59.325 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: 3 ===================================== Write number: 370 Temperature: 1.050000 Total energy: -667.547125 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -667.547125 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -667.547125 (E_RNA) where: Base-Base interactions energy: -451.121 where: short stacking energy: -191.542 Base-Backbone interact. energy: -0.629 local terms energy: -215.797240 where: bonds (distance) C4'-P energy: -40.948 bonds (distance) P-C4' energy: -36.202 flat angles C4'-P-C4' energy: -45.693 flat angles P-C4'-P energy: -34.529 tors. eta vs tors. theta energy: -58.426 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 370 Temperature: 1.100000 Total energy: -572.806371 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.806371 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.806371 (E_RNA) where: Base-Base interactions energy: -385.880 where: short stacking energy: -174.894 Base-Backbone interact. energy: -0.226 local terms energy: -186.700017 where: bonds (distance) C4'-P energy: -34.730 bonds (distance) P-C4' energy: -35.973 flat angles C4'-P-C4' energy: -37.586 flat angles P-C4'-P energy: -27.118 tors. eta vs tors. theta energy: -51.293 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: 1 ===================================== Write number: 370 Temperature: 1.150000 Total energy: -527.416359 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.416359 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.416359 (E_RNA) where: Base-Base interactions energy: -346.961 where: short stacking energy: -140.671 Base-Backbone interact. energy: -0.822 local terms energy: -179.633073 where: bonds (distance) C4'-P energy: -38.643 bonds (distance) P-C4' energy: -29.207 flat angles C4'-P-C4' energy: -39.373 flat angles P-C4'-P energy: -30.962 tors. eta vs tors. theta energy: -41.448 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 370 Temperature: 1.200000 Total energy: -520.294457 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.294457 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.294457 (E_RNA) where: Base-Base interactions energy: -341.864 where: short stacking energy: -156.282 Base-Backbone interact. energy: 0.920 local terms energy: -179.350806 where: bonds (distance) C4'-P energy: -35.282 bonds (distance) P-C4' energy: -36.695 flat angles C4'-P-C4' energy: -39.044 flat angles P-C4'-P energy: -27.141 tors. eta vs tors. theta energy: -41.189 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 370 Temperature: 1.250000 Total energy: -370.983443 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -370.983443 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -370.983443 (E_RNA) where: Base-Base interactions energy: -234.331 where: short stacking energy: -88.673 Base-Backbone interact. energy: -0.720 local terms energy: -135.932570 where: bonds (distance) C4'-P energy: -31.266 bonds (distance) P-C4' energy: -35.436 flat angles C4'-P-C4' energy: -27.676 flat angles P-C4'-P energy: -22.774 tors. eta vs tors. theta energy: -18.781 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: 9, replica: 10 ===================================== Write number: 370 Temperature: 1.300000 Total energy: -298.899059 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -298.899059 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -298.899059 (E_RNA) where: Base-Base interactions energy: -169.927 where: short stacking energy: -96.468 Base-Backbone interact. energy: 0.117 local terms energy: -129.089557 where: bonds (distance) C4'-P energy: -30.230 bonds (distance) P-C4' energy: -33.998 flat angles C4'-P-C4' energy: -34.278 flat angles P-C4'-P energy: -15.682 tors. eta vs tors. theta energy: -14.901 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 370 Temperature: 1.350000 Total energy: -289.974674 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -289.974674 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -289.974674 (E_RNA) where: Base-Base interactions energy: -174.908 where: short stacking energy: -97.333 Base-Backbone interact. energy: -1.302 local terms energy: -113.764846 where: bonds (distance) C4'-P energy: -27.878 bonds (distance) P-C4' energy: -27.894 flat angles C4'-P-C4' energy: -33.956 flat angles P-C4'-P energy: -20.088 tors. eta vs tors. theta energy: -3.949 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 371 Temperature: 0.900000 Total energy: -690.883393 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -690.883393 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -690.883393 (E_RNA) where: Base-Base interactions energy: -474.262 where: short stacking energy: -206.245 Base-Backbone interact. energy: -0.019 local terms energy: -216.602394 where: bonds (distance) C4'-P energy: -46.938 bonds (distance) P-C4' energy: -30.420 flat angles C4'-P-C4' energy: -44.144 flat angles P-C4'-P energy: -31.239 tors. eta vs tors. theta energy: -63.861 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: 2, replica: 8 ===================================== Write number: 371 Temperature: 0.950000 Total energy: -687.157665 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -687.157665 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -687.157665 (E_RNA) where: Base-Base interactions energy: -473.999 where: short stacking energy: -182.377 Base-Backbone interact. energy: -0.375 local terms energy: -212.783336 where: bonds (distance) C4'-P energy: -39.107 bonds (distance) P-C4' energy: -47.101 flat angles C4'-P-C4' energy: -49.162 flat angles P-C4'-P energy: -27.068 tors. eta vs tors. theta energy: -50.346 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: 7 ===================================== Write number: 371 Temperature: 1.000000 Total energy: -656.459382 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -656.459382 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -656.459382 (E_RNA) where: Base-Base interactions energy: -445.957 where: short stacking energy: -191.914 Base-Backbone interact. energy: -0.823 local terms energy: -209.679597 where: bonds (distance) C4'-P energy: -31.897 bonds (distance) P-C4' energy: -42.028 flat angles C4'-P-C4' energy: -49.600 flat angles P-C4'-P energy: -31.189 tors. eta vs tors. theta energy: -54.966 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 371 Temperature: 1.050000 Total energy: -627.770394 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -627.770394 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -627.770394 (E_RNA) where: Base-Base interactions energy: -431.818 where: short stacking energy: -185.795 Base-Backbone interact. energy: -0.243 local terms energy: -195.709467 where: bonds (distance) C4'-P energy: -39.434 bonds (distance) P-C4' energy: -35.486 flat angles C4'-P-C4' energy: -41.721 flat angles P-C4'-P energy: -26.787 tors. eta vs tors. theta energy: -52.282 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 371 Temperature: 1.100000 Total energy: -575.688320 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.688320 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.688320 (E_RNA) where: Base-Base interactions energy: -386.191 where: short stacking energy: -168.368 Base-Backbone interact. energy: -0.759 local terms energy: -188.738537 where: bonds (distance) C4'-P energy: -25.356 bonds (distance) P-C4' energy: -37.993 flat angles C4'-P-C4' energy: -40.277 flat angles P-C4'-P energy: -26.053 tors. eta vs tors. theta energy: -59.060 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: 1 ===================================== Write number: 371 Temperature: 1.150000 Total energy: -546.149783 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.149783 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.149783 (E_RNA) where: Base-Base interactions energy: -362.127 where: short stacking energy: -156.635 Base-Backbone interact. energy: -1.065 local terms energy: -182.958379 where: bonds (distance) C4'-P energy: -29.838 bonds (distance) P-C4' energy: -44.560 flat angles C4'-P-C4' energy: -39.931 flat angles P-C4'-P energy: -33.282 tors. eta vs tors. theta energy: -35.348 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 371 Temperature: 1.200000 Total energy: -509.512965 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -509.512965 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.512965 (E_RNA) where: Base-Base interactions energy: -338.377 where: short stacking energy: -139.094 Base-Backbone interact. energy: -0.827 local terms energy: -170.309303 where: bonds (distance) C4'-P energy: -40.818 bonds (distance) P-C4' energy: -37.477 flat angles C4'-P-C4' energy: -39.564 flat angles P-C4'-P energy: -23.689 tors. eta vs tors. theta energy: -28.761 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: 371 Temperature: 1.250000 Total energy: -367.070326 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -367.070326 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -367.070326 (E_RNA) where: Base-Base interactions energy: -214.121 where: short stacking energy: -100.622 Base-Backbone interact. energy: -0.470 local terms energy: -152.478675 where: bonds (distance) C4'-P energy: -41.621 bonds (distance) P-C4' energy: -41.469 flat angles C4'-P-C4' energy: -38.422 flat angles P-C4'-P energy: -20.733 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: 9, replica: 10 ===================================== Write number: 371 Temperature: 1.300000 Total energy: -298.920947 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -298.920947 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -298.920947 (E_RNA) where: Base-Base interactions energy: -162.057 where: short stacking energy: -91.297 Base-Backbone interact. energy: 0.152 local terms energy: -137.016431 where: bonds (distance) C4'-P energy: -31.106 bonds (distance) P-C4' energy: -40.004 flat angles C4'-P-C4' energy: -35.030 flat angles P-C4'-P energy: -17.747 tors. eta vs tors. theta energy: -13.130 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: 10, replica: 9 ===================================== Write number: 371 Temperature: 1.350000 Total energy: -290.409320 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -290.409320 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -290.409320 (E_RNA) where: Base-Base interactions energy: -162.552 where: short stacking energy: -80.059 Base-Backbone interact. energy: 0.370 local terms energy: -128.228145 where: bonds (distance) C4'-P energy: -40.500 bonds (distance) P-C4' energy: -32.404 flat angles C4'-P-C4' energy: -30.859 flat angles P-C4'-P energy: -20.003 tors. eta vs tors. theta energy: -4.463 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: 8 ===================================== Write number: 372 Temperature: 0.900000 Total energy: -683.477428 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -683.477428 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -683.477428 (E_RNA) where: Base-Base interactions energy: -484.624 where: short stacking energy: -190.620 Base-Backbone interact. energy: 1.515 local terms energy: -200.367933 where: bonds (distance) C4'-P energy: -29.049 bonds (distance) P-C4' energy: -45.387 flat angles C4'-P-C4' energy: -41.469 flat angles P-C4'-P energy: -33.296 tors. eta vs tors. theta energy: -51.167 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: 2, replica: 4 ===================================== Write number: 372 Temperature: 0.950000 Total energy: -679.538997 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -679.538997 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -679.538997 (E_RNA) where: Base-Base interactions energy: -464.855 where: short stacking energy: -200.310 Base-Backbone interact. energy: -0.373 local terms energy: -214.311563 where: bonds (distance) C4'-P energy: -29.416 bonds (distance) P-C4' energy: -44.156 flat angles C4'-P-C4' energy: -43.204 flat angles P-C4'-P energy: -34.238 tors. eta vs tors. theta energy: -63.298 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 372 Temperature: 1.000000 Total energy: -649.710877 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -649.710877 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -649.710877 (E_RNA) where: Base-Base interactions energy: -447.741 where: short stacking energy: -169.962 Base-Backbone interact. energy: 0.529 local terms energy: -202.498583 where: bonds (distance) C4'-P energy: -36.474 bonds (distance) P-C4' energy: -36.349 flat angles C4'-P-C4' energy: -45.210 flat angles P-C4'-P energy: -34.212 tors. eta vs tors. theta energy: -50.253 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: 7 ===================================== Write number: 372 Temperature: 1.050000 Total energy: -650.034701 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -650.034701 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -650.034701 (E_RNA) where: Base-Base interactions energy: -456.874 where: short stacking energy: -194.480 Base-Backbone interact. energy: -1.107 local terms energy: -192.054031 where: bonds (distance) C4'-P energy: -30.036 bonds (distance) P-C4' energy: -34.274 flat angles C4'-P-C4' energy: -44.674 flat angles P-C4'-P energy: -20.658 tors. eta vs tors. theta energy: -62.412 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 372 Temperature: 1.100000 Total energy: -599.470882 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.470882 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.470882 (E_RNA) where: Base-Base interactions energy: -401.108 where: short stacking energy: -186.404 Base-Backbone interact. energy: -0.284 local terms energy: -198.078639 where: bonds (distance) C4'-P energy: -38.046 bonds (distance) P-C4' energy: -38.546 flat angles C4'-P-C4' energy: -42.104 flat angles P-C4'-P energy: -23.607 tors. eta vs tors. theta energy: -55.776 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 372 Temperature: 1.150000 Total energy: -559.510107 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.510107 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.510107 (E_RNA) where: Base-Base interactions energy: -371.447 where: short stacking energy: -158.232 Base-Backbone interact. energy: -0.787 local terms energy: -187.276222 where: bonds (distance) C4'-P energy: -33.198 bonds (distance) P-C4' energy: -37.857 flat angles C4'-P-C4' energy: -47.320 flat angles P-C4'-P energy: -28.876 tors. eta vs tors. theta energy: -40.026 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 372 Temperature: 1.200000 Total energy: -475.830032 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -475.830032 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -475.830032 (E_RNA) where: Base-Base interactions energy: -314.967 where: short stacking energy: -135.532 Base-Backbone interact. energy: -1.746 local terms energy: -159.117120 where: bonds (distance) C4'-P energy: -37.651 bonds (distance) P-C4' energy: -32.309 flat angles C4'-P-C4' energy: -34.415 flat angles P-C4'-P energy: -23.355 tors. eta vs tors. theta energy: -31.388 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: 5 ===================================== Write number: 372 Temperature: 1.250000 Total energy: -358.513222 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -358.513222 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -358.513222 (E_RNA) where: Base-Base interactions energy: -208.951 where: short stacking energy: -99.230 Base-Backbone interact. energy: 4.226 local terms energy: -153.788084 where: bonds (distance) C4'-P energy: -37.034 bonds (distance) P-C4' energy: -41.333 flat angles C4'-P-C4' energy: -33.782 flat angles P-C4'-P energy: -23.877 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: 9, replica: 10 ===================================== Write number: 372 Temperature: 1.300000 Total energy: -339.534346 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -339.534346 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -339.534346 (E_RNA) where: Base-Base interactions energy: -217.600 where: short stacking energy: -92.039 Base-Backbone interact. energy: -0.473 local terms energy: -121.461173 where: bonds (distance) C4'-P energy: -38.160 bonds (distance) P-C4' energy: -41.400 flat angles C4'-P-C4' energy: -15.073 flat angles P-C4'-P energy: -18.562 tors. eta vs tors. theta energy: -8.267 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: 10, replica: 9 ===================================== Write number: 372 Temperature: 1.350000 Total energy: -312.426501 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -312.426501 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -312.426501 (E_RNA) where: Base-Base interactions energy: -157.818 where: short stacking energy: -81.278 Base-Backbone interact. energy: -1.105 local terms energy: -153.503326 where: bonds (distance) C4'-P energy: -38.739 bonds (distance) P-C4' energy: -35.973 flat angles C4'-P-C4' energy: -40.472 flat angles P-C4'-P energy: -26.155 tors. eta vs tors. theta energy: -12.164 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: 8 ===================================== Write number: 373 Temperature: 0.900000 Total energy: -684.490860 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -684.490860 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -684.490860 (E_RNA) where: Base-Base interactions energy: -461.829 where: short stacking energy: -193.691 Base-Backbone interact. energy: -1.686 local terms energy: -220.976277 where: bonds (distance) C4'-P energy: -37.826 bonds (distance) P-C4' energy: -43.560 flat angles C4'-P-C4' energy: -47.991 flat angles P-C4'-P energy: -36.334 tors. eta vs tors. theta energy: -55.265 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: 2, replica: 4 ===================================== Write number: 373 Temperature: 0.950000 Total energy: -676.889599 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -676.889599 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -676.889599 (E_RNA) where: Base-Base interactions energy: -462.190 where: short stacking energy: -197.371 Base-Backbone interact. energy: 0.002 local terms energy: -214.701902 where: bonds (distance) C4'-P energy: -40.757 bonds (distance) P-C4' energy: -43.077 flat angles C4'-P-C4' energy: -47.411 flat angles P-C4'-P energy: -24.954 tors. eta vs tors. theta energy: -58.504 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 373 Temperature: 1.000000 Total energy: -658.881707 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -658.881707 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -658.881707 (E_RNA) where: Base-Base interactions energy: -460.087 where: short stacking energy: -181.672 Base-Backbone interact. energy: -0.461 local terms energy: -198.334046 where: bonds (distance) C4'-P energy: -36.203 bonds (distance) P-C4' energy: -31.029 flat angles C4'-P-C4' energy: -44.358 flat angles P-C4'-P energy: -32.898 tors. eta vs tors. theta energy: -53.846 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 373 Temperature: 1.050000 Total energy: -657.605991 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -657.605991 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -657.605991 (E_RNA) where: Base-Base interactions energy: -457.023 where: short stacking energy: -206.271 Base-Backbone interact. energy: -0.596 local terms energy: -199.986943 where: bonds (distance) C4'-P energy: -36.229 bonds (distance) P-C4' energy: -32.961 flat angles C4'-P-C4' energy: -46.754 flat angles P-C4'-P energy: -21.007 tors. eta vs tors. theta energy: -63.036 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: 5, replica: 2 ===================================== Write number: 373 Temperature: 1.100000 Total energy: -614.077313 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -614.077313 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -614.077313 (E_RNA) where: Base-Base interactions energy: -397.874 where: short stacking energy: -197.092 Base-Backbone interact. energy: -1.372 local terms energy: -214.831090 where: bonds (distance) C4'-P energy: -41.729 bonds (distance) P-C4' energy: -38.728 flat angles C4'-P-C4' energy: -40.440 flat angles P-C4'-P energy: -28.681 tors. eta vs tors. theta energy: -65.254 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 373 Temperature: 1.150000 Total energy: -544.929732 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.929732 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.929732 (E_RNA) where: Base-Base interactions energy: -368.969 where: short stacking energy: -153.720 Base-Backbone interact. energy: -0.515 local terms energy: -175.445619 where: bonds (distance) C4'-P energy: -37.035 bonds (distance) P-C4' energy: -35.779 flat angles C4'-P-C4' energy: -29.431 flat angles P-C4'-P energy: -31.065 tors. eta vs tors. theta energy: -42.135 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: 7, replica: 6 ===================================== Write number: 373 Temperature: 1.200000 Total energy: -471.938721 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -471.938721 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -471.938721 (E_RNA) where: Base-Base interactions energy: -322.646 where: short stacking energy: -123.058 Base-Backbone interact. energy: 1.159 local terms energy: -150.450938 where: bonds (distance) C4'-P energy: -21.119 bonds (distance) P-C4' energy: -35.782 flat angles C4'-P-C4' energy: -38.692 flat angles P-C4'-P energy: -23.945 tors. eta vs tors. theta energy: -30.913 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 373 Temperature: 1.250000 Total energy: -372.813047 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -372.813047 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -372.813047 (E_RNA) where: Base-Base interactions energy: -232.688 where: short stacking energy: -107.250 Base-Backbone interact. energy: -0.748 local terms energy: -139.376190 where: bonds (distance) C4'-P energy: -27.435 bonds (distance) P-C4' energy: -43.642 flat angles C4'-P-C4' energy: -28.108 flat angles P-C4'-P energy: -15.029 tors. eta vs tors. theta energy: -25.163 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: 9, replica: 5 ===================================== Write number: 373 Temperature: 1.300000 Total energy: -346.829903 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -346.829903 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -346.829903 (E_RNA) where: Base-Base interactions energy: -201.250 where: short stacking energy: -95.606 Base-Backbone interact. energy: -0.361 local terms energy: -145.218866 where: bonds (distance) C4'-P energy: -29.601 bonds (distance) P-C4' energy: -42.529 flat angles C4'-P-C4' energy: -33.783 flat angles P-C4'-P energy: -25.263 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: 10, replica: 9 ===================================== Write number: 373 Temperature: 1.350000 Total energy: -302.642227 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -302.642227 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -302.642227 (E_RNA) where: Base-Base interactions energy: -158.438 where: short stacking energy: -93.226 Base-Backbone interact. energy: -1.480 local terms energy: -142.724417 where: bonds (distance) C4'-P energy: -32.746 bonds (distance) P-C4' energy: -42.543 flat angles C4'-P-C4' energy: -30.981 flat angles P-C4'-P energy: -23.190 tors. eta vs tors. theta energy: -13.264 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: 1, replica: 4 ===================================== Write number: 374 Temperature: 0.900000 Total energy: -684.188197 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -684.188197 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -684.188197 (E_RNA) where: Base-Base interactions energy: -465.524 where: short stacking energy: -190.455 Base-Backbone interact. energy: -0.369 local terms energy: -218.295464 where: bonds (distance) C4'-P energy: -39.330 bonds (distance) P-C4' energy: -38.258 flat angles C4'-P-C4' energy: -43.661 flat angles P-C4'-P energy: -36.273 tors. eta vs tors. theta energy: -60.773 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 374 Temperature: 0.950000 Total energy: -679.877306 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -679.877306 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -679.877306 (E_RNA) where: Base-Base interactions energy: -478.516 where: short stacking energy: -203.706 Base-Backbone interact. energy: -0.337 local terms energy: -201.024743 where: bonds (distance) C4'-P energy: -38.115 bonds (distance) P-C4' energy: -36.944 flat angles C4'-P-C4' energy: -45.176 flat angles P-C4'-P energy: -29.452 tors. eta vs tors. theta energy: -51.338 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: 3, replica: 7 ===================================== Write number: 374 Temperature: 1.000000 Total energy: -689.774467 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -689.774467 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -689.774467 (E_RNA) where: Base-Base interactions energy: -473.797 where: short stacking energy: -205.006 Base-Backbone interact. energy: 0.066 local terms energy: -216.044113 where: bonds (distance) C4'-P energy: -35.522 bonds (distance) P-C4' energy: -39.935 flat angles C4'-P-C4' energy: -41.616 flat angles P-C4'-P energy: -32.091 tors. eta vs tors. theta energy: -66.879 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: 3 ===================================== Write number: 374 Temperature: 1.050000 Total energy: -648.753991 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -648.753991 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -648.753991 (E_RNA) where: Base-Base interactions energy: -438.345 where: short stacking energy: -185.128 Base-Backbone interact. energy: 2.449 local terms energy: -212.857915 where: bonds (distance) C4'-P energy: -34.701 bonds (distance) P-C4' energy: -41.670 flat angles C4'-P-C4' energy: -45.683 flat angles P-C4'-P energy: -34.977 tors. eta vs tors. theta energy: -55.826 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: 374 Temperature: 1.100000 Total energy: -599.468031 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.468031 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.468031 (E_RNA) where: Base-Base interactions energy: -394.398 where: short stacking energy: -176.330 Base-Backbone interact. energy: 0.172 local terms energy: -205.241988 where: bonds (distance) C4'-P energy: -39.403 bonds (distance) P-C4' energy: -29.305 flat angles C4'-P-C4' energy: -39.060 flat angles P-C4'-P energy: -37.770 tors. eta vs tors. theta energy: -59.704 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 374 Temperature: 1.150000 Total energy: -543.036085 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.036085 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.036085 (E_RNA) where: Base-Base interactions energy: -373.856 where: short stacking energy: -171.519 Base-Backbone interact. energy: -0.572 local terms energy: -168.608167 where: bonds (distance) C4'-P energy: -29.567 bonds (distance) P-C4' energy: -35.566 flat angles C4'-P-C4' energy: -35.153 flat angles P-C4'-P energy: -24.585 tors. eta vs tors. theta energy: -43.736 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: 6 ===================================== Write number: 374 Temperature: 1.200000 Total energy: -463.471271 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -463.471271 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -463.471271 (E_RNA) where: Base-Base interactions energy: -306.233 where: short stacking energy: -142.440 Base-Backbone interact. energy: -0.189 local terms energy: -157.049617 where: bonds (distance) C4'-P energy: -33.582 bonds (distance) P-C4' energy: -33.562 flat angles C4'-P-C4' energy: -36.964 flat angles P-C4'-P energy: -23.730 tors. eta vs tors. theta energy: -29.212 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 374 Temperature: 1.250000 Total energy: -354.149122 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -354.149122 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -354.149122 (E_RNA) where: Base-Base interactions energy: -218.599 where: short stacking energy: -113.663 Base-Backbone interact. energy: -0.292 local terms energy: -135.257714 where: bonds (distance) C4'-P energy: -34.203 bonds (distance) P-C4' energy: -36.361 flat angles C4'-P-C4' energy: -31.232 flat angles P-C4'-P energy: -26.991 tors. eta vs tors. theta energy: -6.471 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 374 Temperature: 1.300000 Total energy: -366.784409 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -366.784409 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -366.784409 (E_RNA) where: Base-Base interactions energy: -231.792 where: short stacking energy: -115.327 Base-Backbone interact. energy: 1.141 local terms energy: -136.133452 where: bonds (distance) C4'-P energy: -37.206 bonds (distance) P-C4' energy: -25.545 flat angles C4'-P-C4' energy: -22.604 flat angles P-C4'-P energy: -26.195 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: 10, replica: 9 ===================================== Write number: 374 Temperature: 1.350000 Total energy: -279.112320 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -279.112320 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -279.112320 (E_RNA) where: Base-Base interactions energy: -148.045 where: short stacking energy: -64.981 Base-Backbone interact. energy: 0.178 local terms energy: -131.245021 where: bonds (distance) C4'-P energy: -37.516 bonds (distance) P-C4' energy: -40.108 flat angles C4'-P-C4' energy: -32.523 flat angles P-C4'-P energy: -24.327 tors. eta vs tors. theta energy: 3.230 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 375 Temperature: 0.900000 Total energy: -691.863708 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -691.863708 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -691.863708 (E_RNA) where: Base-Base interactions energy: -462.257 where: short stacking energy: -191.650 Base-Backbone interact. energy: -1.279 local terms energy: -228.327897 where: bonds (distance) C4'-P energy: -48.204 bonds (distance) P-C4' energy: -41.461 flat angles C4'-P-C4' energy: -48.849 flat angles P-C4'-P energy: -29.470 tors. eta vs tors. theta energy: -60.343 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 375 Temperature: 0.950000 Total energy: -675.824717 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -675.824717 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -675.824717 (E_RNA) where: Base-Base interactions energy: -457.599 where: short stacking energy: -196.308 Base-Backbone interact. energy: 0.653 local terms energy: -218.878726 where: bonds (distance) C4'-P energy: -39.523 bonds (distance) P-C4' energy: -36.135 flat angles C4'-P-C4' energy: -44.473 flat angles P-C4'-P energy: -36.446 tors. eta vs tors. theta energy: -62.301 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 375 Temperature: 1.000000 Total energy: -642.457785 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -642.457785 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -642.457785 (E_RNA) where: Base-Base interactions energy: -443.443 where: short stacking energy: -178.789 Base-Backbone interact. energy: -1.166 local terms energy: -197.849365 where: bonds (distance) C4'-P energy: -34.815 bonds (distance) P-C4' energy: -38.129 flat angles C4'-P-C4' energy: -46.740 flat angles P-C4'-P energy: -28.553 tors. eta vs tors. theta energy: -49.613 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 375 Temperature: 1.050000 Total energy: -627.253838 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -627.253838 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -627.253838 (E_RNA) where: Base-Base interactions energy: -409.548 where: short stacking energy: -190.796 Base-Backbone interact. energy: 0.411 local terms energy: -218.116493 where: bonds (distance) C4'-P energy: -40.068 bonds (distance) P-C4' energy: -41.102 flat angles C4'-P-C4' energy: -40.653 flat angles P-C4'-P energy: -31.512 tors. eta vs tors. theta energy: -64.783 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 375 Temperature: 1.100000 Total energy: -631.971024 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -631.971024 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -631.971024 (E_RNA) where: Base-Base interactions energy: -435.501 where: short stacking energy: -186.875 Base-Backbone interact. energy: -0.040 local terms energy: -196.430477 where: bonds (distance) C4'-P energy: -32.674 bonds (distance) P-C4' energy: -35.630 flat angles C4'-P-C4' energy: -43.561 flat angles P-C4'-P energy: -26.946 tors. eta vs tors. theta energy: -57.619 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 375 Temperature: 1.150000 Total energy: -535.631408 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.631408 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.631408 (E_RNA) where: Base-Base interactions energy: -364.538 where: short stacking energy: -150.871 Base-Backbone interact. energy: 1.680 local terms energy: -172.772848 where: bonds (distance) C4'-P energy: -31.351 bonds (distance) P-C4' energy: -39.399 flat angles C4'-P-C4' energy: -42.198 flat angles P-C4'-P energy: -27.492 tors. eta vs tors. theta energy: -32.333 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 375 Temperature: 1.200000 Total energy: -481.434735 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -481.434735 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -481.434735 (E_RNA) where: Base-Base interactions energy: -314.365 where: short stacking energy: -153.996 Base-Backbone interact. energy: 0.472 local terms energy: -167.541658 where: bonds (distance) C4'-P energy: -43.557 bonds (distance) P-C4' energy: -36.801 flat angles C4'-P-C4' energy: -33.199 flat angles P-C4'-P energy: -22.847 tors. eta vs tors. theta energy: -31.138 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 375 Temperature: 1.250000 Total energy: -368.989057 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -368.989057 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -368.989057 (E_RNA) where: Base-Base interactions energy: -214.362 where: short stacking energy: -109.158 Base-Backbone interact. energy: -1.559 local terms energy: -153.067808 where: bonds (distance) C4'-P energy: -38.100 bonds (distance) P-C4' energy: -41.163 flat angles C4'-P-C4' energy: -28.516 flat angles P-C4'-P energy: -20.573 tors. eta vs tors. theta energy: -24.715 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: 10 ===================================== Write number: 375 Temperature: 1.300000 Total energy: -341.166426 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -341.166426 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -341.166426 (E_RNA) where: Base-Base interactions energy: -207.985 where: short stacking energy: -106.258 Base-Backbone interact. energy: -0.816 local terms energy: -132.365234 where: bonds (distance) C4'-P energy: -33.040 bonds (distance) P-C4' energy: -37.098 flat angles C4'-P-C4' energy: -26.924 flat angles P-C4'-P energy: -20.535 tors. eta vs tors. theta energy: -14.769 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: 9 ===================================== Write number: 375 Temperature: 1.350000 Total energy: -301.821972 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -301.821972 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -301.821972 (E_RNA) where: Base-Base interactions energy: -166.943 where: short stacking energy: -81.373 Base-Backbone interact. energy: -1.511 local terms energy: -133.368594 where: bonds (distance) C4'-P energy: -35.232 bonds (distance) P-C4' energy: -36.124 flat angles C4'-P-C4' energy: -39.829 flat angles P-C4'-P energy: -14.966 tors. eta vs tors. theta energy: -7.216 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 376 Temperature: 0.900000 Total energy: -677.668644 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -677.668644 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -677.668644 (E_RNA) where: Base-Base interactions energy: -469.324 where: short stacking energy: -198.527 Base-Backbone interact. energy: -0.866 local terms energy: -207.478366 where: bonds (distance) C4'-P energy: -36.485 bonds (distance) P-C4' energy: -42.244 flat angles C4'-P-C4' energy: -44.530 flat angles P-C4'-P energy: -28.702 tors. eta vs tors. theta energy: -55.517 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 376 Temperature: 0.950000 Total energy: -693.894116 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -693.894116 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -693.894116 (E_RNA) where: Base-Base interactions energy: -481.303 where: short stacking energy: -205.541 Base-Backbone interact. energy: -0.625 local terms energy: -211.966765 where: bonds (distance) C4'-P energy: -35.917 bonds (distance) P-C4' energy: -42.557 flat angles C4'-P-C4' energy: -45.299 flat angles P-C4'-P energy: -29.946 tors. eta vs tors. theta energy: -58.247 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 376 Temperature: 1.000000 Total energy: -618.610873 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -618.610873 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -618.610873 (E_RNA) where: Base-Base interactions energy: -434.242 where: short stacking energy: -173.208 Base-Backbone interact. energy: -0.506 local terms energy: -183.862926 where: bonds (distance) C4'-P energy: -32.716 bonds (distance) P-C4' energy: -39.873 flat angles C4'-P-C4' energy: -31.773 flat angles P-C4'-P energy: -32.155 tors. eta vs tors. theta energy: -47.347 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 376 Temperature: 1.050000 Total energy: -616.750926 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -616.750926 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -616.750926 (E_RNA) where: Base-Base interactions energy: -413.176 where: short stacking energy: -187.972 Base-Backbone interact. energy: 0.649 local terms energy: -204.224117 where: bonds (distance) C4'-P energy: -44.331 bonds (distance) P-C4' energy: -34.761 flat angles C4'-P-C4' energy: -37.868 flat angles P-C4'-P energy: -29.060 tors. eta vs tors. theta energy: -58.204 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: 3 ===================================== Write number: 376 Temperature: 1.100000 Total energy: -642.168884 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -642.168884 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -642.168884 (E_RNA) where: Base-Base interactions energy: -432.370 where: short stacking energy: -182.409 Base-Backbone interact. energy: 0.044 local terms energy: -209.842646 where: bonds (distance) C4'-P energy: -39.408 bonds (distance) P-C4' energy: -39.337 flat angles C4'-P-C4' energy: -43.962 flat angles P-C4'-P energy: -33.247 tors. eta vs tors. theta energy: -53.889 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 376 Temperature: 1.150000 Total energy: -509.649571 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -509.649571 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.649571 (E_RNA) where: Base-Base interactions energy: -370.937 where: short stacking energy: -150.690 Base-Backbone interact. energy: 0.113 local terms energy: -138.825997 where: bonds (distance) C4'-P energy: -20.223 bonds (distance) P-C4' energy: -33.285 flat angles C4'-P-C4' energy: -32.915 flat angles P-C4'-P energy: -19.196 tors. eta vs tors. theta energy: -33.207 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 376 Temperature: 1.200000 Total energy: -473.746960 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -473.746960 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -473.746960 (E_RNA) where: Base-Base interactions energy: -320.035 where: short stacking energy: -136.633 Base-Backbone interact. energy: -0.884 local terms energy: -152.827927 where: bonds (distance) C4'-P energy: -19.940 bonds (distance) P-C4' energy: -38.030 flat angles C4'-P-C4' energy: -39.971 flat angles P-C4'-P energy: -28.237 tors. eta vs tors. theta energy: -26.649 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 376 Temperature: 1.250000 Total energy: -343.482665 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -343.482665 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -343.482665 (E_RNA) where: Base-Base interactions energy: -196.087 where: short stacking energy: -102.141 Base-Backbone interact. energy: -1.043 local terms energy: -146.353055 where: bonds (distance) C4'-P energy: -38.960 bonds (distance) P-C4' energy: -32.873 flat angles C4'-P-C4' energy: -32.097 flat angles P-C4'-P energy: -22.688 tors. eta vs tors. theta energy: -19.735 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: 9, replica: 10 ===================================== Write number: 376 Temperature: 1.300000 Total energy: -317.575448 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -317.575448 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -317.575448 (E_RNA) where: Base-Base interactions energy: -163.274 where: short stacking energy: -84.243 Base-Backbone interact. energy: -0.342 local terms energy: -153.959155 where: bonds (distance) C4'-P energy: -41.229 bonds (distance) P-C4' energy: -35.813 flat angles C4'-P-C4' energy: -40.589 flat angles P-C4'-P energy: -14.262 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: 10, replica: 9 ===================================== Write number: 376 Temperature: 1.350000 Total energy: -291.386632 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -291.386632 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -291.386632 (E_RNA) where: Base-Base interactions energy: -165.083 where: short stacking energy: -102.862 Base-Backbone interact. energy: -0.527 local terms energy: -125.776550 where: bonds (distance) C4'-P energy: -32.788 bonds (distance) P-C4' energy: -35.758 flat angles C4'-P-C4' energy: -27.089 flat angles P-C4'-P energy: -17.145 tors. eta vs tors. theta energy: -12.996 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 377 Temperature: 0.900000 Total energy: -690.091841 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -690.091841 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -690.091841 (E_RNA) where: Base-Base interactions energy: -473.654 where: short stacking energy: -194.752 Base-Backbone interact. energy: -1.772 local terms energy: -214.665517 where: bonds (distance) C4'-P energy: -38.615 bonds (distance) P-C4' energy: -43.382 flat angles C4'-P-C4' energy: -46.093 flat angles P-C4'-P energy: -28.312 tors. eta vs tors. theta energy: -58.263 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 377 Temperature: 0.950000 Total energy: -674.451696 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -674.451696 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -674.451696 (E_RNA) where: Base-Base interactions energy: -448.219 where: short stacking energy: -203.990 Base-Backbone interact. energy: -0.311 local terms energy: -225.921471 where: bonds (distance) C4'-P energy: -31.080 bonds (distance) P-C4' energy: -44.217 flat angles C4'-P-C4' energy: -49.946 flat angles P-C4'-P energy: -30.114 tors. eta vs tors. theta energy: -70.565 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 377 Temperature: 1.000000 Total energy: -637.787085 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -637.787085 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -637.787085 (E_RNA) where: Base-Base interactions energy: -435.122 where: short stacking energy: -181.332 Base-Backbone interact. energy: -1.217 local terms energy: -201.447362 where: bonds (distance) C4'-P energy: -38.550 bonds (distance) P-C4' energy: -46.140 flat angles C4'-P-C4' energy: -39.588 flat angles P-C4'-P energy: -31.571 tors. eta vs tors. theta energy: -45.599 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: 377 Temperature: 1.050000 Total energy: -659.107605 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -659.107605 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -659.107605 (E_RNA) where: Base-Base interactions energy: -457.636 where: short stacking energy: -210.922 Base-Backbone interact. energy: 1.205 local terms energy: -202.676880 where: bonds (distance) C4'-P energy: -37.844 bonds (distance) P-C4' energy: -37.530 flat angles C4'-P-C4' energy: -39.427 flat angles P-C4'-P energy: -27.183 tors. eta vs tors. theta energy: -60.693 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: 2 ===================================== Write number: 377 Temperature: 1.100000 Total energy: -618.734567 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -618.734567 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -618.734567 (E_RNA) where: Base-Base interactions energy: -404.503 where: short stacking energy: -194.882 Base-Backbone interact. energy: 1.674 local terms energy: -215.905610 where: bonds (distance) C4'-P energy: -38.159 bonds (distance) P-C4' energy: -40.697 flat angles C4'-P-C4' energy: -39.782 flat angles P-C4'-P energy: -32.061 tors. eta vs tors. theta energy: -65.207 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 377 Temperature: 1.150000 Total energy: -525.265848 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.265848 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.265848 (E_RNA) where: Base-Base interactions energy: -350.637 where: short stacking energy: -137.377 Base-Backbone interact. energy: -0.329 local terms energy: -174.299746 where: bonds (distance) C4'-P energy: -33.774 bonds (distance) P-C4' energy: -36.869 flat angles C4'-P-C4' energy: -39.874 flat angles P-C4'-P energy: -28.119 tors. eta vs tors. theta energy: -35.663 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 377 Temperature: 1.200000 Total energy: -484.537894 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -484.537894 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -484.537894 (E_RNA) where: Base-Base interactions energy: -322.643 where: short stacking energy: -129.560 Base-Backbone interact. energy: -0.644 local terms energy: -161.250158 where: bonds (distance) C4'-P energy: -37.188 bonds (distance) P-C4' energy: -29.505 flat angles C4'-P-C4' energy: -37.840 flat angles P-C4'-P energy: -25.642 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: 8, replica: 5 ===================================== Write number: 377 Temperature: 1.250000 Total energy: -371.222232 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -371.222232 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -371.222232 (E_RNA) where: Base-Base interactions energy: -229.115 where: short stacking energy: -113.623 Base-Backbone interact. energy: 0.415 local terms energy: -142.522433 where: bonds (distance) C4'-P energy: -25.221 bonds (distance) P-C4' energy: -35.928 flat angles C4'-P-C4' energy: -41.857 flat angles P-C4'-P energy: -14.537 tors. eta vs tors. theta energy: -24.980 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: 10 ===================================== Write number: 377 Temperature: 1.300000 Total energy: -301.953018 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -301.953018 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -301.953018 (E_RNA) where: Base-Base interactions energy: -171.055 where: short stacking energy: -79.804 Base-Backbone interact. energy: -2.038 local terms energy: -128.859996 where: bonds (distance) C4'-P energy: -36.882 bonds (distance) P-C4' energy: -31.380 flat angles C4'-P-C4' energy: -37.552 flat angles P-C4'-P energy: -21.868 tors. eta vs tors. theta energy: -1.178 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 377 Temperature: 1.350000 Total energy: -281.524505 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -281.524505 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -281.524505 (E_RNA) where: Base-Base interactions energy: -159.431 where: short stacking energy: -68.784 Base-Backbone interact. energy: 3.577 local terms energy: -125.670702 where: bonds (distance) C4'-P energy: -36.112 bonds (distance) P-C4' energy: -36.341 flat angles C4'-P-C4' energy: -27.618 flat angles P-C4'-P energy: -14.552 tors. eta vs tors. theta energy: -11.048 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: 4 ===================================== Write number: 378 Temperature: 0.900000 Total energy: -675.389826 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -675.389826 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -675.389826 (E_RNA) where: Base-Base interactions energy: -468.311 where: short stacking energy: -185.905 Base-Backbone interact. energy: -1.233 local terms energy: -205.846213 where: bonds (distance) C4'-P energy: -41.631 bonds (distance) P-C4' energy: -41.906 flat angles C4'-P-C4' energy: -45.234 flat angles P-C4'-P energy: -25.889 tors. eta vs tors. theta energy: -51.187 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: 7 ===================================== Write number: 378 Temperature: 0.950000 Total energy: -693.755455 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -693.755455 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -693.755455 (E_RNA) where: Base-Base interactions energy: -481.988 where: short stacking energy: -205.174 Base-Backbone interact. energy: 1.083 local terms energy: -212.851252 where: bonds (distance) C4'-P energy: -39.377 bonds (distance) P-C4' energy: -29.386 flat angles C4'-P-C4' energy: -47.308 flat angles P-C4'-P energy: -31.103 tors. eta vs tors. theta energy: -65.677 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 378 Temperature: 1.000000 Total energy: -660.432967 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -660.432967 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -660.432967 (E_RNA) where: Base-Base interactions energy: -458.551 where: short stacking energy: -191.233 Base-Backbone interact. energy: -0.234 local terms energy: -201.648837 where: bonds (distance) C4'-P energy: -32.015 bonds (distance) P-C4' energy: -40.292 flat angles C4'-P-C4' energy: -40.977 flat angles P-C4'-P energy: -30.835 tors. eta vs tors. theta energy: -57.530 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: 8 ===================================== Write number: 378 Temperature: 1.050000 Total energy: -652.135261 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -652.135261 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -652.135261 (E_RNA) where: Base-Base interactions energy: -442.052 where: short stacking energy: -180.808 Base-Backbone interact. energy: -0.568 local terms energy: -209.515696 where: bonds (distance) C4'-P energy: -43.949 bonds (distance) P-C4' energy: -43.760 flat angles C4'-P-C4' energy: -42.693 flat angles P-C4'-P energy: -26.961 tors. eta vs tors. theta energy: -52.153 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 378 Temperature: 1.100000 Total energy: -603.467619 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.467619 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.467619 (E_RNA) where: Base-Base interactions energy: -408.704 where: short stacking energy: -174.722 Base-Backbone interact. energy: -0.870 local terms energy: -193.893489 where: bonds (distance) C4'-P energy: -38.128 bonds (distance) P-C4' energy: -33.396 flat angles C4'-P-C4' energy: -43.079 flat angles P-C4'-P energy: -25.563 tors. eta vs tors. theta energy: -53.728 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 378 Temperature: 1.150000 Total energy: -531.006492 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.006492 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.006492 (E_RNA) where: Base-Base interactions energy: -367.304 where: short stacking energy: -154.353 Base-Backbone interact. energy: -0.403 local terms energy: -163.299542 where: bonds (distance) C4'-P energy: -29.939 bonds (distance) P-C4' energy: -25.440 flat angles C4'-P-C4' energy: -38.428 flat angles P-C4'-P energy: -26.254 tors. eta vs tors. theta energy: -43.239 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: 7, replica: 6 ===================================== Write number: 378 Temperature: 1.200000 Total energy: -478.749392 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -478.749392 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -478.749392 (E_RNA) where: Base-Base interactions energy: -321.632 where: short stacking energy: -133.745 Base-Backbone interact. energy: -0.492 local terms energy: -156.625487 where: bonds (distance) C4'-P energy: -28.405 bonds (distance) P-C4' energy: -40.085 flat angles C4'-P-C4' energy: -40.747 flat angles P-C4'-P energy: -26.410 tors. eta vs tors. theta energy: -20.979 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: 378 Temperature: 1.250000 Total energy: -385.622917 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -385.622917 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -385.622917 (E_RNA) where: Base-Base interactions energy: -222.713 where: short stacking energy: -105.578 Base-Backbone interact. energy: -1.035 local terms energy: -161.874840 where: bonds (distance) C4'-P energy: -40.318 bonds (distance) P-C4' energy: -38.774 flat angles C4'-P-C4' energy: -35.464 flat angles P-C4'-P energy: -29.190 tors. eta vs tors. theta energy: -18.129 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 378 Temperature: 1.300000 Total energy: -297.440424 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -297.440424 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -297.440424 (E_RNA) where: Base-Base interactions energy: -167.853 where: short stacking energy: -79.070 Base-Backbone interact. energy: -0.696 local terms energy: -128.890654 where: bonds (distance) C4'-P energy: -34.985 bonds (distance) P-C4' energy: -36.834 flat angles C4'-P-C4' energy: -36.115 flat angles P-C4'-P energy: -15.848 tors. eta vs tors. theta energy: -5.109 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 378 Temperature: 1.350000 Total energy: -305.823016 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -305.823016 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -305.823016 (E_RNA) where: Base-Base interactions energy: -169.666 where: short stacking energy: -91.175 Base-Backbone interact. energy: -0.586 local terms energy: -135.571008 where: bonds (distance) C4'-P energy: -42.015 bonds (distance) P-C4' energy: -31.351 flat angles C4'-P-C4' energy: -30.271 flat angles P-C4'-P energy: -15.325 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: 1, replica: 4 ===================================== Write number: 379 Temperature: 0.900000 Total energy: -692.804013 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -692.804013 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -692.804013 (E_RNA) where: Base-Base interactions energy: -481.255 where: short stacking energy: -185.180 Base-Backbone interact. energy: -0.478 local terms energy: -211.071098 where: bonds (distance) C4'-P energy: -31.627 bonds (distance) P-C4' energy: -44.234 flat angles C4'-P-C4' energy: -46.250 flat angles P-C4'-P energy: -32.494 tors. eta vs tors. theta energy: -56.467 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: 379 Temperature: 0.950000 Total energy: -666.040630 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -666.040630 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -666.040630 (E_RNA) where: Base-Base interactions energy: -456.866 where: short stacking energy: -180.233 Base-Backbone interact. energy: -2.443 local terms energy: -206.731495 where: bonds (distance) C4'-P energy: -37.086 bonds (distance) P-C4' energy: -38.673 flat angles C4'-P-C4' energy: -44.723 flat angles P-C4'-P energy: -26.625 tors. eta vs tors. theta energy: -59.625 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 379 Temperature: 1.000000 Total energy: -655.895830 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -655.895830 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -655.895830 (E_RNA) where: Base-Base interactions energy: -457.196 where: short stacking energy: -198.581 Base-Backbone interact. energy: -0.322 local terms energy: -198.377848 where: bonds (distance) C4'-P energy: -42.031 bonds (distance) P-C4' energy: -25.476 flat angles C4'-P-C4' energy: -46.528 flat angles P-C4'-P energy: -25.835 tors. eta vs tors. theta energy: -58.508 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 379 Temperature: 1.050000 Total energy: -644.451471 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -644.451471 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -644.451471 (E_RNA) where: Base-Base interactions energy: -457.977 where: short stacking energy: -176.808 Base-Backbone interact. energy: -0.502 local terms energy: -185.972740 where: bonds (distance) C4'-P energy: -33.332 bonds (distance) P-C4' energy: -38.256 flat angles C4'-P-C4' energy: -43.798 flat angles P-C4'-P energy: -23.926 tors. eta vs tors. theta energy: -46.661 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: 2 ===================================== Write number: 379 Temperature: 1.100000 Total energy: -598.955860 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.955860 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.955860 (E_RNA) where: Base-Base interactions energy: -388.885 where: short stacking energy: -168.866 Base-Backbone interact. energy: -0.090 local terms energy: -209.981482 where: bonds (distance) C4'-P energy: -41.052 bonds (distance) P-C4' energy: -38.915 flat angles C4'-P-C4' energy: -42.821 flat angles P-C4'-P energy: -26.580 tors. eta vs tors. theta energy: -60.614 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: 1 ===================================== Write number: 379 Temperature: 1.150000 Total energy: -510.871967 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.871967 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.871967 (E_RNA) where: Base-Base interactions energy: -338.589 where: short stacking energy: -140.482 Base-Backbone interact. energy: 0.896 local terms energy: -173.179413 where: bonds (distance) C4'-P energy: -44.874 bonds (distance) P-C4' energy: -34.445 flat angles C4'-P-C4' energy: -33.838 flat angles P-C4'-P energy: -25.382 tors. eta vs tors. theta energy: -34.640 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 379 Temperature: 1.200000 Total energy: -467.823761 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -467.823761 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -467.823761 (E_RNA) where: Base-Base interactions energy: -307.887 where: short stacking energy: -127.359 Base-Backbone interact. energy: -1.628 local terms energy: -158.308608 where: bonds (distance) C4'-P energy: -36.002 bonds (distance) P-C4' energy: -33.167 flat angles C4'-P-C4' energy: -38.380 flat angles P-C4'-P energy: -28.445 tors. eta vs tors. theta energy: -22.315 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 379 Temperature: 1.250000 Total energy: -375.723434 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -375.723434 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -375.723434 (E_RNA) where: Base-Base interactions energy: -226.968 where: short stacking energy: -98.462 Base-Backbone interact. energy: -0.698 local terms energy: -148.057772 where: bonds (distance) C4'-P energy: -31.142 bonds (distance) P-C4' energy: -33.321 flat angles C4'-P-C4' energy: -35.870 flat angles P-C4'-P energy: -24.625 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: 9, replica: 9 ===================================== Write number: 379 Temperature: 1.300000 Total energy: -278.657002 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -278.657002 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -278.657002 (E_RNA) where: Base-Base interactions energy: -152.282 where: short stacking energy: -91.898 Base-Backbone interact. energy: -0.419 local terms energy: -125.956208 where: bonds (distance) C4'-P energy: -24.169 bonds (distance) P-C4' energy: -37.895 flat angles C4'-P-C4' energy: -32.426 flat angles P-C4'-P energy: -23.181 tors. eta vs tors. theta energy: -8.285 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 379 Temperature: 1.350000 Total energy: -277.988380 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -277.988380 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -277.988380 (E_RNA) where: Base-Base interactions energy: -149.216 where: short stacking energy: -71.851 Base-Backbone interact. energy: -0.546 local terms energy: -128.226332 where: bonds (distance) C4'-P energy: -31.124 bonds (distance) P-C4' energy: -36.111 flat angles C4'-P-C4' energy: -35.447 flat angles P-C4'-P energy: -14.767 tors. eta vs tors. theta energy: -10.777 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 380 Temperature: 0.900000 Total energy: -695.526353 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -695.526353 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -695.526353 (E_RNA) where: Base-Base interactions energy: -474.015 where: short stacking energy: -195.633 Base-Backbone interact. energy: -2.897 local terms energy: -218.614255 where: bonds (distance) C4'-P energy: -37.485 bonds (distance) P-C4' energy: -42.038 flat angles C4'-P-C4' energy: -47.800 flat angles P-C4'-P energy: -34.410 tors. eta vs tors. theta energy: -56.881 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 380 Temperature: 0.950000 Total energy: -674.004187 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -674.004187 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -674.004187 (E_RNA) where: Base-Base interactions energy: -470.665 where: short stacking energy: -186.327 Base-Backbone interact. energy: -0.799 local terms energy: -202.540173 where: bonds (distance) C4'-P energy: -33.716 bonds (distance) P-C4' energy: -41.923 flat angles C4'-P-C4' energy: -41.897 flat angles P-C4'-P energy: -29.637 tors. eta vs tors. theta energy: -55.367 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 380 Temperature: 1.000000 Total energy: -657.970067 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -657.970067 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -657.970067 (E_RNA) where: Base-Base interactions energy: -447.161 where: short stacking energy: -182.599 Base-Backbone interact. energy: 1.081 local terms energy: -211.890177 where: bonds (distance) C4'-P energy: -39.440 bonds (distance) P-C4' energy: -40.205 flat angles C4'-P-C4' energy: -43.070 flat angles P-C4'-P energy: -29.697 tors. eta vs tors. theta energy: -59.478 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 380 Temperature: 1.050000 Total energy: -646.984138 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -646.984138 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -646.984138 (E_RNA) where: Base-Base interactions energy: -441.474 where: short stacking energy: -192.026 Base-Backbone interact. energy: -0.950 local terms energy: -204.559452 where: bonds (distance) C4'-P energy: -40.193 bonds (distance) P-C4' energy: -35.258 flat angles C4'-P-C4' energy: -40.843 flat angles P-C4'-P energy: -30.847 tors. eta vs tors. theta energy: -57.419 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 380 Temperature: 1.100000 Total energy: -596.371377 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.371377 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.371377 (E_RNA) where: Base-Base interactions energy: -395.772 where: short stacking energy: -172.558 Base-Backbone interact. energy: -0.087 local terms energy: -200.512362 where: bonds (distance) C4'-P energy: -35.859 bonds (distance) P-C4' energy: -31.825 flat angles C4'-P-C4' energy: -44.982 flat angles P-C4'-P energy: -27.059 tors. eta vs tors. theta energy: -60.787 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 380 Temperature: 1.150000 Total energy: -517.639235 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.639235 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.639235 (E_RNA) where: Base-Base interactions energy: -332.705 where: short stacking energy: -147.797 Base-Backbone interact. energy: -1.306 local terms energy: -183.627804 where: bonds (distance) C4'-P energy: -38.187 bonds (distance) P-C4' energy: -32.948 flat angles C4'-P-C4' energy: -43.357 flat angles P-C4'-P energy: -23.905 tors. eta vs tors. theta energy: -45.230 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 380 Temperature: 1.200000 Total energy: -501.097737 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -501.097737 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.097737 (E_RNA) where: Base-Base interactions energy: -317.110 where: short stacking energy: -136.110 Base-Backbone interact. energy: -0.536 local terms energy: -183.451928 where: bonds (distance) C4'-P energy: -42.525 bonds (distance) P-C4' energy: -37.978 flat angles C4'-P-C4' energy: -37.372 flat angles P-C4'-P energy: -23.655 tors. eta vs tors. theta energy: -41.922 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: 380 Temperature: 1.250000 Total energy: -365.341865 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -365.341865 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -365.341865 (E_RNA) where: Base-Base interactions energy: -212.834 where: short stacking energy: -91.141 Base-Backbone interact. energy: -0.790 local terms energy: -151.718130 where: bonds (distance) C4'-P energy: -37.919 bonds (distance) P-C4' energy: -42.171 flat angles C4'-P-C4' energy: -29.869 flat angles P-C4'-P energy: -24.504 tors. eta vs tors. theta energy: -17.255 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: 9, replica: 10 ===================================== Write number: 380 Temperature: 1.300000 Total energy: -283.183209 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -283.183209 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -283.183209 (E_RNA) where: Base-Base interactions energy: -147.753 where: short stacking energy: -72.948 Base-Backbone interact. energy: -2.539 local terms energy: -132.891091 where: bonds (distance) C4'-P energy: -33.123 bonds (distance) P-C4' energy: -26.015 flat angles C4'-P-C4' energy: -37.191 flat angles P-C4'-P energy: -19.862 tors. eta vs tors. theta energy: -16.700 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 380 Temperature: 1.350000 Total energy: -252.014801 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -252.014801 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -252.014801 (E_RNA) where: Base-Base interactions energy: -142.017 where: short stacking energy: -64.823 Base-Backbone interact. energy: 2.917 local terms energy: -112.914959 where: bonds (distance) C4'-P energy: -31.377 bonds (distance) P-C4' energy: -29.030 flat angles C4'-P-C4' energy: -30.199 flat angles P-C4'-P energy: -16.237 tors. eta vs tors. theta energy: -6.072 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 381 Temperature: 0.900000 Total energy: -696.360788 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -696.360788 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -696.360788 (E_RNA) where: Base-Base interactions energy: -479.541 where: short stacking energy: -202.536 Base-Backbone interact. energy: -0.107 local terms energy: -216.712380 where: bonds (distance) C4'-P energy: -37.362 bonds (distance) P-C4' energy: -39.655 flat angles C4'-P-C4' energy: -48.999 flat angles P-C4'-P energy: -32.038 tors. eta vs tors. theta energy: -58.658 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 381 Temperature: 0.950000 Total energy: -668.380057 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -668.380057 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -668.380057 (E_RNA) where: Base-Base interactions energy: -466.780 where: short stacking energy: -191.425 Base-Backbone interact. energy: -0.139 local terms energy: -201.460537 where: bonds (distance) C4'-P energy: -38.684 bonds (distance) P-C4' energy: -44.568 flat angles C4'-P-C4' energy: -43.933 flat angles P-C4'-P energy: -23.311 tors. eta vs tors. theta energy: -50.964 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 381 Temperature: 1.000000 Total energy: -632.279374 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -632.279374 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -632.279374 (E_RNA) where: Base-Base interactions energy: -446.564 where: short stacking energy: -170.850 Base-Backbone interact. energy: -0.790 local terms energy: -184.925853 where: bonds (distance) C4'-P energy: -32.057 bonds (distance) P-C4' energy: -35.804 flat angles C4'-P-C4' energy: -41.130 flat angles P-C4'-P energy: -27.367 tors. eta vs tors. theta energy: -48.569 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 381 Temperature: 1.050000 Total energy: -624.837003 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -624.837003 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -624.837003 (E_RNA) where: Base-Base interactions energy: -430.505 where: short stacking energy: -165.786 Base-Backbone interact. energy: -2.706 local terms energy: -191.626706 where: bonds (distance) C4'-P energy: -29.013 bonds (distance) P-C4' energy: -39.468 flat angles C4'-P-C4' energy: -45.252 flat angles P-C4'-P energy: -25.736 tors. eta vs tors. theta energy: -52.157 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: 2 ===================================== Write number: 381 Temperature: 1.100000 Total energy: -593.985590 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.985590 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.985590 (E_RNA) where: Base-Base interactions energy: -406.890 where: short stacking energy: -181.151 Base-Backbone interact. energy: -0.646 local terms energy: -186.450292 where: bonds (distance) C4'-P energy: -24.697 bonds (distance) P-C4' energy: -38.567 flat angles C4'-P-C4' energy: -39.824 flat angles P-C4'-P energy: -23.920 tors. eta vs tors. theta energy: -59.442 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: 1 ===================================== Write number: 381 Temperature: 1.150000 Total energy: -530.108997 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.108997 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.108997 (E_RNA) where: Base-Base interactions energy: -359.552 where: short stacking energy: -155.857 Base-Backbone interact. energy: -0.544 local terms energy: -170.013957 where: bonds (distance) C4'-P energy: -19.156 bonds (distance) P-C4' energy: -44.796 flat angles C4'-P-C4' energy: -43.912 flat angles P-C4'-P energy: -22.718 tors. eta vs tors. theta energy: -39.432 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 381 Temperature: 1.200000 Total energy: -486.323946 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -486.323946 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -486.323946 (E_RNA) where: Base-Base interactions energy: -323.821 where: short stacking energy: -121.135 Base-Backbone interact. energy: -1.186 local terms energy: -161.317577 where: bonds (distance) C4'-P energy: -31.695 bonds (distance) P-C4' energy: -27.631 flat angles C4'-P-C4' energy: -40.252 flat angles P-C4'-P energy: -30.877 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: 8, replica: 5 ===================================== Write number: 381 Temperature: 1.250000 Total energy: -357.254722 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -357.254722 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -357.254722 (E_RNA) where: Base-Base interactions energy: -226.935 where: short stacking energy: -110.015 Base-Backbone interact. energy: -0.322 local terms energy: -129.997541 where: bonds (distance) C4'-P energy: -39.317 bonds (distance) P-C4' energy: -31.900 flat angles C4'-P-C4' energy: -28.803 flat angles P-C4'-P energy: -17.509 tors. eta vs tors. theta energy: -12.468 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 381 Temperature: 1.300000 Total energy: -301.156725 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -301.156725 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -301.156725 (E_RNA) where: Base-Base interactions energy: -159.600 where: short stacking energy: -94.442 Base-Backbone interact. energy: 0.441 local terms energy: -141.997874 where: bonds (distance) C4'-P energy: -34.145 bonds (distance) P-C4' energy: -34.509 flat angles C4'-P-C4' energy: -35.984 flat angles P-C4'-P energy: -24.487 tors. eta vs tors. theta energy: -12.873 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: 9 ===================================== Write number: 381 Temperature: 1.350000 Total energy: -269.563871 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -269.563871 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -269.563871 (E_RNA) where: Base-Base interactions energy: -154.151 where: short stacking energy: -83.042 Base-Backbone interact. energy: -0.367 local terms energy: -115.045497 where: bonds (distance) C4'-P energy: -33.830 bonds (distance) P-C4' energy: -36.546 flat angles C4'-P-C4' energy: -24.248 flat angles P-C4'-P energy: -17.549 tors. eta vs tors. theta energy: -2.873 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 382 Temperature: 0.900000 Total energy: -693.930675 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -693.930675 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -693.930675 (E_RNA) where: Base-Base interactions energy: -480.650 where: short stacking energy: -197.513 Base-Backbone interact. energy: 0.614 local terms energy: -213.894493 where: bonds (distance) C4'-P energy: -44.218 bonds (distance) P-C4' energy: -36.611 flat angles C4'-P-C4' energy: -47.520 flat angles P-C4'-P energy: -24.740 tors. eta vs tors. theta energy: -60.806 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: 3 ===================================== Write number: 382 Temperature: 0.950000 Total energy: -684.888799 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -684.888799 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -684.888799 (E_RNA) where: Base-Base interactions energy: -463.575 where: short stacking energy: -206.204 Base-Backbone interact. energy: -0.729 local terms energy: -220.585020 where: bonds (distance) C4'-P energy: -44.552 bonds (distance) P-C4' energy: -42.581 flat angles C4'-P-C4' energy: -45.173 flat angles P-C4'-P energy: -26.925 tors. eta vs tors. theta energy: -61.354 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: 3, replica: 8 ===================================== Write number: 382 Temperature: 1.000000 Total energy: -633.227865 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -633.227865 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -633.227865 (E_RNA) where: Base-Base interactions energy: -442.749 where: short stacking energy: -160.669 Base-Backbone interact. energy: -1.518 local terms energy: -188.960589 where: bonds (distance) C4'-P energy: -39.125 bonds (distance) P-C4' energy: -40.706 flat angles C4'-P-C4' energy: -40.416 flat angles P-C4'-P energy: -23.286 tors. eta vs tors. theta energy: -45.427 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 382 Temperature: 1.050000 Total energy: -619.532193 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -619.532193 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -619.532193 (E_RNA) where: Base-Base interactions energy: -423.647 where: short stacking energy: -163.429 Base-Backbone interact. energy: 3.320 local terms energy: -199.204759 where: bonds (distance) C4'-P energy: -34.060 bonds (distance) P-C4' energy: -39.777 flat angles C4'-P-C4' energy: -41.856 flat angles P-C4'-P energy: -31.413 tors. eta vs tors. theta energy: -52.098 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 382 Temperature: 1.100000 Total energy: -600.955613 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.955613 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.955613 (E_RNA) where: Base-Base interactions energy: -396.163 where: short stacking energy: -179.973 Base-Backbone interact. energy: -0.074 local terms energy: -204.718813 where: bonds (distance) C4'-P energy: -36.311 bonds (distance) P-C4' energy: -36.201 flat angles C4'-P-C4' energy: -40.128 flat angles P-C4'-P energy: -33.650 tors. eta vs tors. theta energy: -58.428 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: 6, replica: 1 ===================================== Write number: 382 Temperature: 1.150000 Total energy: -506.309907 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -506.309907 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.309907 (E_RNA) where: Base-Base interactions energy: -336.760 where: short stacking energy: -142.062 Base-Backbone interact. energy: -0.540 local terms energy: -169.010451 where: bonds (distance) C4'-P energy: -29.712 bonds (distance) P-C4' energy: -28.919 flat angles C4'-P-C4' energy: -38.748 flat angles P-C4'-P energy: -26.228 tors. eta vs tors. theta energy: -45.403 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 382 Temperature: 1.200000 Total energy: -482.800882 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -482.800882 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -482.800882 (E_RNA) where: Base-Base interactions energy: -325.745 where: short stacking energy: -129.365 Base-Backbone interact. energy: 1.530 local terms energy: -158.586215 where: bonds (distance) C4'-P energy: -40.438 bonds (distance) P-C4' energy: -38.590 flat angles C4'-P-C4' energy: -29.883 flat angles P-C4'-P energy: -16.894 tors. eta vs tors. theta energy: -32.782 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: 5 ===================================== Write number: 382 Temperature: 1.250000 Total energy: -364.777169 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -364.777169 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -364.777169 (E_RNA) where: Base-Base interactions energy: -217.368 where: short stacking energy: -103.271 Base-Backbone interact. energy: -1.102 local terms energy: -146.307007 where: bonds (distance) C4'-P energy: -34.779 bonds (distance) P-C4' energy: -34.954 flat angles C4'-P-C4' energy: -34.904 flat angles P-C4'-P energy: -21.640 tors. eta vs tors. theta energy: -20.029 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 382 Temperature: 1.300000 Total energy: -299.937368 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -299.937368 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -299.937368 (E_RNA) where: Base-Base interactions energy: -178.345 where: short stacking energy: -91.360 Base-Backbone interact. energy: 2.212 local terms energy: -123.803888 where: bonds (distance) C4'-P energy: -24.396 bonds (distance) P-C4' energy: -37.852 flat angles C4'-P-C4' energy: -32.364 flat angles P-C4'-P energy: -21.915 tors. eta vs tors. theta energy: -7.277 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: 10 ===================================== Write number: 382 Temperature: 1.350000 Total energy: -296.300515 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -296.300515 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -296.300515 (E_RNA) where: Base-Base interactions energy: -159.635 where: short stacking energy: -79.785 Base-Backbone interact. energy: -0.602 local terms energy: -136.063597 where: bonds (distance) C4'-P energy: -36.341 bonds (distance) P-C4' energy: -37.321 flat angles C4'-P-C4' energy: -32.761 flat angles P-C4'-P energy: -17.864 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: 1, replica: 7 ===================================== Write number: 383 Temperature: 0.900000 Total energy: -700.791342 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -700.791342 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -700.791342 (E_RNA) where: Base-Base interactions energy: -489.064 where: short stacking energy: -206.752 Base-Backbone interact. energy: -1.130 local terms energy: -210.597827 where: bonds (distance) C4'-P energy: -33.970 bonds (distance) P-C4' energy: -41.129 flat angles C4'-P-C4' energy: -46.844 flat angles P-C4'-P energy: -29.716 tors. eta vs tors. theta energy: -58.938 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: 383 Temperature: 0.950000 Total energy: -688.113168 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -688.113168 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -688.113168 (E_RNA) where: Base-Base interactions energy: -477.977 where: short stacking energy: -213.825 Base-Backbone interact. energy: -0.007 local terms energy: -210.129560 where: bonds (distance) C4'-P energy: -43.875 bonds (distance) P-C4' energy: -40.704 flat angles C4'-P-C4' energy: -37.204 flat angles P-C4'-P energy: -26.259 tors. eta vs tors. theta energy: -62.087 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 383 Temperature: 1.000000 Total energy: -650.003254 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -650.003254 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -650.003254 (E_RNA) where: Base-Base interactions energy: -454.021 where: short stacking energy: -194.032 Base-Backbone interact. energy: 0.701 local terms energy: -196.684132 where: bonds (distance) C4'-P energy: -36.398 bonds (distance) P-C4' energy: -33.004 flat angles C4'-P-C4' energy: -41.811 flat angles P-C4'-P energy: -32.219 tors. eta vs tors. theta energy: -53.252 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 383 Temperature: 1.050000 Total energy: -645.342088 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -645.342088 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -645.342088 (E_RNA) where: Base-Base interactions energy: -429.626 where: short stacking energy: -178.973 Base-Backbone interact. energy: -0.257 local terms energy: -215.458913 where: bonds (distance) C4'-P energy: -41.119 bonds (distance) P-C4' energy: -39.947 flat angles C4'-P-C4' energy: -39.149 flat angles P-C4'-P energy: -34.464 tors. eta vs tors. theta energy: -60.781 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 383 Temperature: 1.100000 Total energy: -603.861153 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.861153 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.861153 (E_RNA) where: Base-Base interactions energy: -401.306 where: short stacking energy: -187.886 Base-Backbone interact. energy: -0.115 local terms energy: -202.439615 where: bonds (distance) C4'-P energy: -36.920 bonds (distance) P-C4' energy: -34.566 flat angles C4'-P-C4' energy: -43.649 flat angles P-C4'-P energy: -24.017 tors. eta vs tors. theta energy: -63.287 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 383 Temperature: 1.150000 Total energy: -520.245427 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.245427 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.245427 (E_RNA) where: Base-Base interactions energy: -367.074 where: short stacking energy: -152.173 Base-Backbone interact. energy: -0.683 local terms energy: -152.488588 where: bonds (distance) C4'-P energy: -35.916 bonds (distance) P-C4' energy: -30.214 flat angles C4'-P-C4' energy: -36.973 flat angles P-C4'-P energy: -12.776 tors. eta vs tors. theta energy: -36.610 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 383 Temperature: 1.200000 Total energy: -501.115501 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -501.115501 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.115501 (E_RNA) where: Base-Base interactions energy: -343.336 where: short stacking energy: -134.304 Base-Backbone interact. energy: -0.778 local terms energy: -157.001491 where: bonds (distance) C4'-P energy: -23.814 bonds (distance) P-C4' energy: -36.878 flat angles C4'-P-C4' energy: -45.711 flat angles P-C4'-P energy: -19.043 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: 8, replica: 5 ===================================== Write number: 383 Temperature: 1.250000 Total energy: -329.511556 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -329.511556 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -329.511556 (E_RNA) where: Base-Base interactions energy: -208.310 where: short stacking energy: -108.161 Base-Backbone interact. energy: 2.085 local terms energy: -123.286157 where: bonds (distance) C4'-P energy: -26.021 bonds (distance) P-C4' energy: -28.760 flat angles C4'-P-C4' energy: -34.414 flat angles P-C4'-P energy: -18.206 tors. eta vs tors. theta energy: -15.885 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 383 Temperature: 1.300000 Total energy: -281.777820 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -281.777820 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -281.777820 (E_RNA) where: Base-Base interactions energy: -155.424 where: short stacking energy: -78.249 Base-Backbone interact. energy: 1.431 local terms energy: -127.784667 where: bonds (distance) C4'-P energy: -29.139 bonds (distance) P-C4' energy: -46.291 flat angles C4'-P-C4' energy: -27.521 flat angles P-C4'-P energy: -22.055 tors. eta vs tors. theta energy: -2.779 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 383 Temperature: 1.350000 Total energy: -305.917693 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -305.917693 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -305.917693 (E_RNA) where: Base-Base interactions energy: -180.008 where: short stacking energy: -99.833 Base-Backbone interact. energy: -0.260 local terms energy: -125.649864 where: bonds (distance) C4'-P energy: -29.036 bonds (distance) P-C4' energy: -38.636 flat angles C4'-P-C4' energy: -30.106 flat angles P-C4'-P energy: -15.173 tors. eta vs tors. theta energy: -12.698 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 384 Temperature: 0.900000 Total energy: -687.299001 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -687.299001 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -687.299001 (E_RNA) where: Base-Base interactions energy: -462.189 where: short stacking energy: -188.556 Base-Backbone interact. energy: -0.984 local terms energy: -224.126691 where: bonds (distance) C4'-P energy: -45.970 bonds (distance) P-C4' energy: -40.026 flat angles C4'-P-C4' energy: -43.843 flat angles P-C4'-P energy: -30.604 tors. eta vs tors. theta energy: -63.684 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 384 Temperature: 0.950000 Total energy: -692.170221 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -692.170221 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -692.170221 (E_RNA) where: Base-Base interactions energy: -468.383 where: short stacking energy: -202.335 Base-Backbone interact. energy: -0.408 local terms energy: -223.380051 where: bonds (distance) C4'-P energy: -42.287 bonds (distance) P-C4' energy: -46.297 flat angles C4'-P-C4' energy: -47.293 flat angles P-C4'-P energy: -27.650 tors. eta vs tors. theta energy: -59.853 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: 3, replica: 4 ===================================== Write number: 384 Temperature: 1.000000 Total energy: -670.081841 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -670.081841 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -670.081841 (E_RNA) where: Base-Base interactions energy: -452.623 where: short stacking energy: -203.845 Base-Backbone interact. energy: -0.574 local terms energy: -216.885076 where: bonds (distance) C4'-P energy: -37.449 bonds (distance) P-C4' energy: -42.201 flat angles C4'-P-C4' energy: -45.792 flat angles P-C4'-P energy: -27.748 tors. eta vs tors. theta energy: -63.695 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 384 Temperature: 1.050000 Total energy: -623.784864 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -623.784864 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -623.784864 (E_RNA) where: Base-Base interactions energy: -427.389 where: short stacking energy: -179.959 Base-Backbone interact. energy: -0.992 local terms energy: -195.403703 where: bonds (distance) C4'-P energy: -36.593 bonds (distance) P-C4' energy: -41.534 flat angles C4'-P-C4' energy: -38.931 flat angles P-C4'-P energy: -28.166 tors. eta vs tors. theta energy: -50.179 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 384 Temperature: 1.100000 Total energy: -604.758879 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.758879 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.758879 (E_RNA) where: Base-Base interactions energy: -404.556 where: short stacking energy: -190.866 Base-Backbone interact. energy: 0.022 local terms energy: -200.225171 where: bonds (distance) C4'-P energy: -36.107 bonds (distance) P-C4' energy: -33.466 flat angles C4'-P-C4' energy: -43.363 flat angles P-C4'-P energy: -25.541 tors. eta vs tors. theta energy: -61.748 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 384 Temperature: 1.150000 Total energy: -497.568940 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -497.568940 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.568940 (E_RNA) where: Base-Base interactions energy: -345.851 where: short stacking energy: -140.855 Base-Backbone interact. energy: 0.629 local terms energy: -152.347273 where: bonds (distance) C4'-P energy: -34.116 bonds (distance) P-C4' energy: -25.565 flat angles C4'-P-C4' energy: -38.481 flat angles P-C4'-P energy: -19.365 tors. eta vs tors. theta energy: -34.821 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: 6 ===================================== Write number: 384 Temperature: 1.200000 Total energy: -500.238706 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -500.238706 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.238706 (E_RNA) where: Base-Base interactions energy: -315.616 where: short stacking energy: -127.841 Base-Backbone interact. energy: -1.144 local terms energy: -183.478707 where: bonds (distance) C4'-P energy: -41.492 bonds (distance) P-C4' energy: -42.508 flat angles C4'-P-C4' energy: -44.414 flat angles P-C4'-P energy: -18.336 tors. eta vs tors. theta energy: -36.728 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 384 Temperature: 1.250000 Total energy: -327.402216 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -327.402216 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -327.402216 (E_RNA) where: Base-Base interactions energy: -194.891 where: short stacking energy: -86.252 Base-Backbone interact. energy: -0.447 local terms energy: -132.064261 where: bonds (distance) C4'-P energy: -41.606 bonds (distance) P-C4' energy: -19.257 flat angles C4'-P-C4' energy: -35.045 flat angles P-C4'-P energy: -23.104 tors. eta vs tors. theta energy: -13.052 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 384 Temperature: 1.300000 Total energy: -308.106387 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -308.106387 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -308.106387 (E_RNA) where: Base-Base interactions energy: -168.265 where: short stacking energy: -89.247 Base-Backbone interact. energy: -0.655 local terms energy: -139.185959 where: bonds (distance) C4'-P energy: -32.710 bonds (distance) P-C4' energy: -32.711 flat angles C4'-P-C4' energy: -29.342 flat angles P-C4'-P energy: -28.363 tors. eta vs tors. theta energy: -16.060 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 384 Temperature: 1.350000 Total energy: -270.098267 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -270.098267 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -270.098267 (E_RNA) where: Base-Base interactions energy: -159.356 where: short stacking energy: -81.910 Base-Backbone interact. energy: 0.166 local terms energy: -110.907852 where: bonds (distance) C4'-P energy: -33.587 bonds (distance) P-C4' energy: -36.666 flat angles C4'-P-C4' energy: -20.699 flat angles P-C4'-P energy: -18.439 tors. eta vs tors. theta energy: -1.517 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: 385 Temperature: 0.900000 Total energy: -694.214421 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -694.214421 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -694.214421 (E_RNA) where: Base-Base interactions energy: -482.008 where: short stacking energy: -184.861 Base-Backbone interact. energy: -0.124 local terms energy: -212.082757 where: bonds (distance) C4'-P energy: -34.819 bonds (distance) P-C4' energy: -46.507 flat angles C4'-P-C4' energy: -46.619 flat angles P-C4'-P energy: -28.096 tors. eta vs tors. theta energy: -56.043 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 385 Temperature: 0.950000 Total energy: -684.225477 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -684.225477 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -684.225477 (E_RNA) where: Base-Base interactions energy: -476.327 where: short stacking energy: -204.576 Base-Backbone interact. energy: -0.183 local terms energy: -207.715176 where: bonds (distance) C4'-P energy: -35.334 bonds (distance) P-C4' energy: -36.506 flat angles C4'-P-C4' energy: -46.480 flat angles P-C4'-P energy: -27.930 tors. eta vs tors. theta energy: -61.466 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 385 Temperature: 1.000000 Total energy: -654.163567 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -654.163567 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -654.163567 (E_RNA) where: Base-Base interactions energy: -432.832 where: short stacking energy: -195.178 Base-Backbone interact. energy: -0.788 local terms energy: -220.543423 where: bonds (distance) C4'-P energy: -40.097 bonds (distance) P-C4' energy: -38.791 flat angles C4'-P-C4' energy: -44.961 flat angles P-C4'-P energy: -33.985 tors. eta vs tors. theta energy: -62.710 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: 4, replica: 8 ===================================== Write number: 385 Temperature: 1.050000 Total energy: -619.419230 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -619.419230 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -619.419230 (E_RNA) where: Base-Base interactions energy: -434.467 where: short stacking energy: -182.838 Base-Backbone interact. energy: -1.124 local terms energy: -183.828129 where: bonds (distance) C4'-P energy: -37.167 bonds (distance) P-C4' energy: -34.941 flat angles C4'-P-C4' energy: -40.896 flat angles P-C4'-P energy: -19.807 tors. eta vs tors. theta energy: -51.016 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 385 Temperature: 1.100000 Total energy: -600.061085 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.061085 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.061085 (E_RNA) where: Base-Base interactions energy: -400.489 where: short stacking energy: -186.105 Base-Backbone interact. energy: -0.195 local terms energy: -199.376996 where: bonds (distance) C4'-P energy: -34.546 bonds (distance) P-C4' energy: -33.004 flat angles C4'-P-C4' energy: -42.427 flat angles P-C4'-P energy: -26.463 tors. eta vs tors. theta energy: -62.937 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: 6 ===================================== Write number: 385 Temperature: 1.150000 Total energy: -499.976910 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -499.976910 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.976910 (E_RNA) where: Base-Base interactions energy: -318.646 where: short stacking energy: -138.299 Base-Backbone interact. energy: 0.599 local terms energy: -181.929914 where: bonds (distance) C4'-P energy: -36.929 bonds (distance) P-C4' energy: -40.822 flat angles C4'-P-C4' energy: -44.122 flat angles P-C4'-P energy: -31.034 tors. eta vs tors. theta energy: -29.023 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 385 Temperature: 1.200000 Total energy: -507.153498 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -507.153498 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.153498 (E_RNA) where: Base-Base interactions energy: -339.465 where: short stacking energy: -147.877 Base-Backbone interact. energy: -0.504 local terms energy: -167.184775 where: bonds (distance) C4'-P energy: -30.837 bonds (distance) P-C4' energy: -33.736 flat angles C4'-P-C4' energy: -41.074 flat angles P-C4'-P energy: -26.479 tors. eta vs tors. theta energy: -35.058 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 385 Temperature: 1.250000 Total energy: -305.158199 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -305.158199 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -305.158199 (E_RNA) where: Base-Base interactions energy: -168.554 where: short stacking energy: -78.548 Base-Backbone interact. energy: 0.164 local terms energy: -136.767952 where: bonds (distance) C4'-P energy: -30.923 bonds (distance) P-C4' energy: -37.983 flat angles C4'-P-C4' energy: -34.634 flat angles P-C4'-P energy: -26.878 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: 10 ===================================== Write number: 385 Temperature: 1.300000 Total energy: -303.612972 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -303.612972 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -303.612972 (E_RNA) where: Base-Base interactions energy: -153.892 where: short stacking energy: -82.964 Base-Backbone interact. energy: -0.397 local terms energy: -149.324227 where: bonds (distance) C4'-P energy: -39.857 bonds (distance) P-C4' energy: -39.656 flat angles C4'-P-C4' energy: -35.264 flat angles P-C4'-P energy: -18.609 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: 10, replica: 9 ===================================== Write number: 385 Temperature: 1.350000 Total energy: -294.675444 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -294.675444 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -294.675444 (E_RNA) where: Base-Base interactions energy: -155.131 where: short stacking energy: -75.259 Base-Backbone interact. energy: -0.480 local terms energy: -139.064046 where: bonds (distance) C4'-P energy: -27.094 bonds (distance) P-C4' energy: -46.655 flat angles C4'-P-C4' energy: -44.337 flat angles P-C4'-P energy: -21.110 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: 1, replica: 7 ===================================== Write number: 386 Temperature: 0.900000 Total energy: -696.062510 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -696.062510 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -696.062510 (E_RNA) where: Base-Base interactions energy: -481.040 where: short stacking energy: -209.264 Base-Backbone interact. energy: -0.245 local terms energy: -214.777451 where: bonds (distance) C4'-P energy: -34.108 bonds (distance) P-C4' energy: -44.470 flat angles C4'-P-C4' energy: -45.725 flat angles P-C4'-P energy: -30.581 tors. eta vs tors. theta energy: -59.892 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 386 Temperature: 0.950000 Total energy: -678.249078 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -678.249078 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -678.249078 (E_RNA) where: Base-Base interactions energy: -480.601 where: short stacking energy: -181.615 Base-Backbone interact. energy: -0.307 local terms energy: -197.341081 where: bonds (distance) C4'-P energy: -36.914 bonds (distance) P-C4' energy: -41.275 flat angles C4'-P-C4' energy: -35.997 flat angles P-C4'-P energy: -28.214 tors. eta vs tors. theta energy: -54.941 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: 4 ===================================== Write number: 386 Temperature: 1.000000 Total energy: -663.954825 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -663.954825 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -663.954825 (E_RNA) where: Base-Base interactions energy: -466.239 where: short stacking energy: -193.165 Base-Backbone interact. energy: -0.551 local terms energy: -197.165205 where: bonds (distance) C4'-P energy: -25.622 bonds (distance) P-C4' energy: -37.399 flat angles C4'-P-C4' energy: -47.589 flat angles P-C4'-P energy: -30.507 tors. eta vs tors. theta energy: -56.049 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 386 Temperature: 1.050000 Total energy: -601.723483 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.723483 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.723483 (E_RNA) where: Base-Base interactions energy: -417.914 where: short stacking energy: -158.996 Base-Backbone interact. energy: -0.023 local terms energy: -183.785858 where: bonds (distance) C4'-P energy: -36.419 bonds (distance) P-C4' energy: -34.527 flat angles C4'-P-C4' energy: -42.028 flat angles P-C4'-P energy: -22.921 tors. eta vs tors. theta energy: -47.891 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 386 Temperature: 1.100000 Total energy: -597.651324 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.651324 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.651324 (E_RNA) where: Base-Base interactions energy: -407.437 where: short stacking energy: -189.887 Base-Backbone interact. energy: 0.378 local terms energy: -190.593131 where: bonds (distance) C4'-P energy: -25.393 bonds (distance) P-C4' energy: -43.416 flat angles C4'-P-C4' energy: -36.193 flat angles P-C4'-P energy: -24.587 tors. eta vs tors. theta energy: -61.004 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: 6, replica: 6 ===================================== Write number: 386 Temperature: 1.150000 Total energy: -500.754667 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -500.754667 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.754667 (E_RNA) where: Base-Base interactions energy: -337.065 where: short stacking energy: -131.147 Base-Backbone interact. energy: -1.346 local terms energy: -162.343451 where: bonds (distance) C4'-P energy: -34.096 bonds (distance) P-C4' energy: -38.457 flat angles C4'-P-C4' energy: -39.564 flat angles P-C4'-P energy: -21.102 tors. eta vs tors. theta energy: -29.124 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: 7, replica: 1 ===================================== Write number: 386 Temperature: 1.200000 Total energy: -507.456655 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -507.456655 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.456655 (E_RNA) where: Base-Base interactions energy: -341.911 where: short stacking energy: -150.338 Base-Backbone interact. energy: 1.068 local terms energy: -166.614247 where: bonds (distance) C4'-P energy: -38.723 bonds (distance) P-C4' energy: -31.265 flat angles C4'-P-C4' energy: -40.321 flat angles P-C4'-P energy: -16.978 tors. eta vs tors. theta energy: -39.328 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 386 Temperature: 1.250000 Total energy: -342.961186 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -342.961186 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -342.961186 (E_RNA) where: Base-Base interactions energy: -197.551 where: short stacking energy: -99.854 Base-Backbone interact. energy: -0.619 local terms energy: -144.791001 where: bonds (distance) C4'-P energy: -40.198 bonds (distance) P-C4' energy: -33.005 flat angles C4'-P-C4' energy: -30.509 flat angles P-C4'-P energy: -29.022 tors. eta vs tors. theta energy: -12.057 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: 9, replica: 9 ===================================== Write number: 386 Temperature: 1.300000 Total energy: -285.904461 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -285.904461 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -285.904461 (E_RNA) where: Base-Base interactions energy: -166.368 where: short stacking energy: -84.675 Base-Backbone interact. energy: -0.431 local terms energy: -119.104951 where: bonds (distance) C4'-P energy: -35.460 bonds (distance) P-C4' energy: -23.048 flat angles C4'-P-C4' energy: -32.373 flat angles P-C4'-P energy: -22.119 tors. eta vs tors. theta energy: -6.104 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 386 Temperature: 1.350000 Total energy: -284.540255 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -284.540255 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -284.540255 (E_RNA) where: Base-Base interactions energy: -165.067 where: short stacking energy: -81.914 Base-Backbone interact. energy: -0.421 local terms energy: -119.052149 where: bonds (distance) C4'-P energy: -27.776 bonds (distance) P-C4' energy: -38.350 flat angles C4'-P-C4' energy: -34.819 flat angles P-C4'-P energy: -15.824 tors. eta vs tors. theta energy: -2.283 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 387 Temperature: 0.900000 Total energy: -697.884528 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -697.884528 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -697.884528 (E_RNA) where: Base-Base interactions energy: -472.985 where: short stacking energy: -207.988 Base-Backbone interact. energy: -0.891 local terms energy: -224.008257 where: bonds (distance) C4'-P energy: -43.153 bonds (distance) P-C4' energy: -41.033 flat angles C4'-P-C4' energy: -46.026 flat angles P-C4'-P energy: -26.449 tors. eta vs tors. theta energy: -67.347 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: 3 ===================================== Write number: 387 Temperature: 0.950000 Total energy: -670.699774 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -670.699774 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -670.699774 (E_RNA) where: Base-Base interactions energy: -473.998 where: short stacking energy: -193.361 Base-Backbone interact. energy: 0.064 local terms energy: -196.765704 where: bonds (distance) C4'-P energy: -33.816 bonds (distance) P-C4' energy: -41.122 flat angles C4'-P-C4' energy: -41.690 flat angles P-C4'-P energy: -25.605 tors. eta vs tors. theta energy: -54.533 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 387 Temperature: 1.000000 Total energy: -661.960251 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -661.960251 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -661.960251 (E_RNA) where: Base-Base interactions energy: -459.856 where: short stacking energy: -188.262 Base-Backbone interact. energy: -1.159 local terms energy: -200.945359 where: bonds (distance) C4'-P energy: -33.910 bonds (distance) P-C4' energy: -35.829 flat angles C4'-P-C4' energy: -46.503 flat angles P-C4'-P energy: -23.037 tors. eta vs tors. theta energy: -61.667 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: 2 ===================================== Write number: 387 Temperature: 1.050000 Total energy: -607.765607 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.765607 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.765607 (E_RNA) where: Base-Base interactions energy: -397.177 where: short stacking energy: -170.899 Base-Backbone interact. energy: -0.563 local terms energy: -210.025636 where: bonds (distance) C4'-P energy: -35.954 bonds (distance) P-C4' energy: -37.551 flat angles C4'-P-C4' energy: -45.706 flat angles P-C4'-P energy: -35.011 tors. eta vs tors. theta energy: -55.804 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: 8 ===================================== Write number: 387 Temperature: 1.100000 Total energy: -580.013890 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.013890 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.013890 (E_RNA) where: Base-Base interactions energy: -398.271 where: short stacking energy: -162.149 Base-Backbone interact. energy: -0.712 local terms energy: -181.030590 where: bonds (distance) C4'-P energy: -28.856 bonds (distance) P-C4' energy: -33.294 flat angles C4'-P-C4' energy: -49.272 flat angles P-C4'-P energy: -21.538 tors. eta vs tors. theta energy: -48.070 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: 6, replica: 1 ===================================== Write number: 387 Temperature: 1.150000 Total energy: -504.128404 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.128404 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.128404 (E_RNA) where: Base-Base interactions energy: -340.064 where: short stacking energy: -143.892 Base-Backbone interact. energy: -1.915 local terms energy: -162.149355 where: bonds (distance) C4'-P energy: -41.282 bonds (distance) P-C4' energy: -32.616 flat angles C4'-P-C4' energy: -34.665 flat angles P-C4'-P energy: -21.536 tors. eta vs tors. theta energy: -32.050 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 387 Temperature: 1.200000 Total energy: -508.181658 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.181658 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.181658 (E_RNA) where: Base-Base interactions energy: -331.965 where: short stacking energy: -152.405 Base-Backbone interact. energy: -0.403 local terms energy: -175.814212 where: bonds (distance) C4'-P energy: -44.852 bonds (distance) P-C4' energy: -29.238 flat angles C4'-P-C4' energy: -41.156 flat angles P-C4'-P energy: -24.019 tors. eta vs tors. theta energy: -36.548 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 387 Temperature: 1.250000 Total energy: -339.005181 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -339.005181 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -339.005181 (E_RNA) where: Base-Base interactions energy: -187.291 where: short stacking energy: -97.428 Base-Backbone interact. energy: 4.448 local terms energy: -156.162218 where: bonds (distance) C4'-P energy: -44.300 bonds (distance) P-C4' energy: -36.347 flat angles C4'-P-C4' energy: -40.537 flat angles P-C4'-P energy: -29.379 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: 9, replica: 9 ===================================== Write number: 387 Temperature: 1.300000 Total energy: -332.419342 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -332.419342 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -332.419342 (E_RNA) where: Base-Base interactions energy: -206.653 where: short stacking energy: -97.509 Base-Backbone interact. energy: -0.711 local terms energy: -125.054931 where: bonds (distance) C4'-P energy: -29.253 bonds (distance) P-C4' energy: -31.106 flat angles C4'-P-C4' energy: -30.993 flat angles P-C4'-P energy: -17.056 tors. eta vs tors. theta energy: -16.648 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: 10 ===================================== Write number: 387 Temperature: 1.350000 Total energy: -295.208957 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -295.208957 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -295.208957 (E_RNA) where: Base-Base interactions energy: -159.113 where: short stacking energy: -81.124 Base-Backbone interact. energy: 0.222 local terms energy: -136.317854 where: bonds (distance) C4'-P energy: -26.532 bonds (distance) P-C4' energy: -34.760 flat angles C4'-P-C4' energy: -31.486 flat angles P-C4'-P energy: -25.412 tors. eta vs tors. theta energy: -18.127 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: 7 ===================================== Write number: 388 Temperature: 0.900000 Total energy: -687.906147 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -687.906147 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -687.906147 (E_RNA) where: Base-Base interactions energy: -461.913 where: short stacking energy: -201.260 Base-Backbone interact. energy: -0.219 local terms energy: -225.774563 where: bonds (distance) C4'-P energy: -42.731 bonds (distance) P-C4' energy: -40.290 flat angles C4'-P-C4' energy: -49.544 flat angles P-C4'-P energy: -32.050 tors. eta vs tors. theta energy: -61.160 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 388 Temperature: 0.950000 Total energy: -681.555568 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -681.555568 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -681.555568 (E_RNA) where: Base-Base interactions energy: -474.548 where: short stacking energy: -192.155 Base-Backbone interact. energy: -0.720 local terms energy: -206.288057 where: bonds (distance) C4'-P energy: -32.145 bonds (distance) P-C4' energy: -43.553 flat angles C4'-P-C4' energy: -43.342 flat angles P-C4'-P energy: -26.163 tors. eta vs tors. theta energy: -61.086 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 388 Temperature: 1.000000 Total energy: -668.548088 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -668.548088 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -668.548088 (E_RNA) where: Base-Base interactions energy: -463.011 where: short stacking energy: -181.896 Base-Backbone interact. energy: -0.439 local terms energy: -205.098265 where: bonds (distance) C4'-P energy: -37.876 bonds (distance) P-C4' energy: -38.112 flat angles C4'-P-C4' energy: -37.830 flat angles P-C4'-P energy: -36.379 tors. eta vs tors. theta energy: -54.900 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: 4, replica: 2 ===================================== Write number: 388 Temperature: 1.050000 Total energy: -613.602574 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -613.602574 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -613.602574 (E_RNA) where: Base-Base interactions energy: -406.530 where: short stacking energy: -175.766 Base-Backbone interact. energy: -0.144 local terms energy: -206.928799 where: bonds (distance) C4'-P energy: -34.162 bonds (distance) P-C4' energy: -40.480 flat angles C4'-P-C4' energy: -46.005 flat angles P-C4'-P energy: -28.086 tors. eta vs tors. theta energy: -58.195 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: 5, replica: 8 ===================================== Write number: 388 Temperature: 1.100000 Total energy: -581.318189 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.318189 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.318189 (E_RNA) where: Base-Base interactions energy: -397.293 where: short stacking energy: -155.168 Base-Backbone interact. energy: -0.906 local terms energy: -183.119169 where: bonds (distance) C4'-P energy: -30.637 bonds (distance) P-C4' energy: -45.299 flat angles C4'-P-C4' energy: -37.789 flat angles P-C4'-P energy: -26.737 tors. eta vs tors. theta energy: -42.657 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: 1 ===================================== Write number: 388 Temperature: 1.150000 Total energy: -536.751392 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.751392 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.751392 (E_RNA) where: Base-Base interactions energy: -370.425 where: short stacking energy: -147.499 Base-Backbone interact. energy: -0.463 local terms energy: -165.863425 where: bonds (distance) C4'-P energy: -27.366 bonds (distance) P-C4' energy: -41.970 flat angles C4'-P-C4' energy: -40.053 flat angles P-C4'-P energy: -23.126 tors. eta vs tors. theta energy: -33.349 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: 6 ===================================== Write number: 388 Temperature: 1.200000 Total energy: -481.436293 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -481.436293 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -481.436293 (E_RNA) where: Base-Base interactions energy: -322.660 where: short stacking energy: -137.037 Base-Backbone interact. energy: -2.523 local terms energy: -156.252780 where: bonds (distance) C4'-P energy: -31.084 bonds (distance) P-C4' energy: -27.091 flat angles C4'-P-C4' energy: -33.695 flat angles P-C4'-P energy: -31.657 tors. eta vs tors. theta energy: -32.725 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: 8, replica: 5 ===================================== Write number: 388 Temperature: 1.250000 Total energy: -319.415271 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -319.415271 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -319.415271 (E_RNA) where: Base-Base interactions energy: -188.219 where: short stacking energy: -99.617 Base-Backbone interact. energy: -1.062 local terms energy: -130.133832 where: bonds (distance) C4'-P energy: -33.359 bonds (distance) P-C4' energy: -35.752 flat angles C4'-P-C4' energy: -31.273 flat angles P-C4'-P energy: -13.907 tors. eta vs tors. theta energy: -15.843 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: 9, replica: 10 ===================================== Write number: 388 Temperature: 1.300000 Total energy: -319.882027 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -319.882027 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -319.882027 (E_RNA) where: Base-Base interactions energy: -186.820 where: short stacking energy: -86.940 Base-Backbone interact. energy: 4.365 local terms energy: -137.426657 where: bonds (distance) C4'-P energy: -40.502 bonds (distance) P-C4' energy: -36.470 flat angles C4'-P-C4' energy: -29.940 flat angles P-C4'-P energy: -14.682 tors. eta vs tors. theta energy: -15.833 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: 9 ===================================== Write number: 388 Temperature: 1.350000 Total energy: -321.909838 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -321.909838 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -321.909838 (E_RNA) where: Base-Base interactions energy: -194.940 where: short stacking energy: -77.907 Base-Backbone interact. energy: 0.812 local terms energy: -127.781156 where: bonds (distance) C4'-P energy: -32.169 bonds (distance) P-C4' energy: -31.972 flat angles C4'-P-C4' energy: -28.590 flat angles P-C4'-P energy: -31.030 tors. eta vs tors. theta energy: -4.020 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: 7 ===================================== Write number: 389 Temperature: 0.900000 Total energy: -705.324810 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -705.324810 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -705.324810 (E_RNA) where: Base-Base interactions energy: -485.086 where: short stacking energy: -210.033 Base-Backbone interact. energy: 2.557 local terms energy: -222.795123 where: bonds (distance) C4'-P energy: -43.450 bonds (distance) P-C4' energy: -42.800 flat angles C4'-P-C4' energy: -44.345 flat angles P-C4'-P energy: -31.030 tors. eta vs tors. theta energy: -61.170 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: 2, replica: 4 ===================================== Write number: 389 Temperature: 0.950000 Total energy: -684.030656 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -684.030656 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -684.030656 (E_RNA) where: Base-Base interactions energy: -474.792 where: short stacking energy: -194.600 Base-Backbone interact. energy: -1.970 local terms energy: -207.268166 where: bonds (distance) C4'-P energy: -31.128 bonds (distance) P-C4' energy: -40.439 flat angles C4'-P-C4' energy: -46.390 flat angles P-C4'-P energy: -30.538 tors. eta vs tors. theta energy: -58.773 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 389 Temperature: 1.000000 Total energy: -667.273155 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -667.273155 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -667.273155 (E_RNA) where: Base-Base interactions energy: -453.947 where: short stacking energy: -189.489 Base-Backbone interact. energy: -1.272 local terms energy: -212.053542 where: bonds (distance) C4'-P energy: -43.341 bonds (distance) P-C4' energy: -42.641 flat angles C4'-P-C4' energy: -45.906 flat angles P-C4'-P energy: -27.647 tors. eta vs tors. theta energy: -52.518 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 389 Temperature: 1.050000 Total energy: -615.042587 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -615.042587 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -615.042587 (E_RNA) where: Base-Base interactions energy: -401.425 where: short stacking energy: -187.875 Base-Backbone interact. energy: -0.384 local terms energy: -213.234294 where: bonds (distance) C4'-P energy: -42.175 bonds (distance) P-C4' energy: -35.386 flat angles C4'-P-C4' energy: -44.183 flat angles P-C4'-P energy: -35.054 tors. eta vs tors. theta energy: -56.436 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: 8 ===================================== Write number: 389 Temperature: 1.100000 Total energy: -587.676002 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.676002 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.676002 (E_RNA) where: Base-Base interactions energy: -407.191 where: short stacking energy: -161.332 Base-Backbone interact. energy: -0.622 local terms energy: -179.863495 where: bonds (distance) C4'-P energy: -35.437 bonds (distance) P-C4' energy: -38.742 flat angles C4'-P-C4' energy: -43.482 flat angles P-C4'-P energy: -20.590 tors. eta vs tors. theta energy: -41.612 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 389 Temperature: 1.150000 Total energy: -476.509533 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -476.509533 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -476.509533 (E_RNA) where: Base-Base interactions energy: -311.668 where: short stacking energy: -137.565 Base-Backbone interact. energy: 0.250 local terms energy: -165.091404 where: bonds (distance) C4'-P energy: -37.022 bonds (distance) P-C4' energy: -28.685 flat angles C4'-P-C4' energy: -43.175 flat angles P-C4'-P energy: -28.994 tors. eta vs tors. theta energy: -27.216 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: 7, replica: 1 ===================================== Write number: 389 Temperature: 1.200000 Total energy: -499.276956 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -499.276956 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.276956 (E_RNA) where: Base-Base interactions energy: -329.684 where: short stacking energy: -144.535 Base-Backbone interact. energy: -0.581 local terms energy: -169.011882 where: bonds (distance) C4'-P energy: -38.436 bonds (distance) P-C4' energy: -35.131 flat angles C4'-P-C4' energy: -33.431 flat angles P-C4'-P energy: -23.283 tors. eta vs tors. theta energy: -38.731 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 389 Temperature: 1.250000 Total energy: -325.658052 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -325.658052 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -325.658052 (E_RNA) where: Base-Base interactions energy: -184.452 where: short stacking energy: -98.322 Base-Backbone interact. energy: -1.714 local terms energy: -139.491927 where: bonds (distance) C4'-P energy: -29.058 bonds (distance) P-C4' energy: -39.235 flat angles C4'-P-C4' energy: -30.707 flat angles P-C4'-P energy: -20.024 tors. eta vs tors. theta energy: -20.468 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 389 Temperature: 1.300000 Total energy: -319.973153 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -319.973153 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -319.973153 (E_RNA) where: Base-Base interactions energy: -188.270 where: short stacking energy: -82.726 Base-Backbone interact. energy: -0.863 local terms energy: -130.841007 where: bonds (distance) C4'-P energy: -43.027 bonds (distance) P-C4' energy: -33.292 flat angles C4'-P-C4' energy: -32.364 flat angles P-C4'-P energy: -8.148 tors. eta vs tors. theta energy: -14.010 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 389 Temperature: 1.350000 Total energy: -316.358412 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -316.358412 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -316.358412 (E_RNA) where: Base-Base interactions energy: -185.175 where: short stacking energy: -94.171 Base-Backbone interact. energy: -0.414 local terms energy: -130.768589 where: bonds (distance) C4'-P energy: -27.050 bonds (distance) P-C4' energy: -35.635 flat angles C4'-P-C4' energy: -25.953 flat angles P-C4'-P energy: -19.663 tors. eta vs tors. theta energy: -22.469 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 390 Temperature: 0.900000 Total energy: -706.661231 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -706.661231 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -706.661231 (E_RNA) where: Base-Base interactions energy: -477.930 where: short stacking energy: -199.677 Base-Backbone interact. energy: -0.105 local terms energy: -228.625828 where: bonds (distance) C4'-P energy: -37.885 bonds (distance) P-C4' energy: -45.539 flat angles C4'-P-C4' energy: -48.166 flat angles P-C4'-P energy: -31.916 tors. eta vs tors. theta energy: -65.120 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: 4 ===================================== Write number: 390 Temperature: 0.950000 Total energy: -679.976528 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -679.976528 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -679.976528 (E_RNA) where: Base-Base interactions energy: -463.252 where: short stacking energy: -197.169 Base-Backbone interact. energy: -0.334 local terms energy: -216.390255 where: bonds (distance) C4'-P energy: -46.553 bonds (distance) P-C4' energy: -30.564 flat angles C4'-P-C4' energy: -45.409 flat angles P-C4'-P energy: -32.854 tors. eta vs tors. theta energy: -61.010 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: 3, replica: 3 ===================================== Write number: 390 Temperature: 1.000000 Total energy: -668.756806 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -668.756806 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -668.756806 (E_RNA) where: Base-Base interactions energy: -476.670 where: short stacking energy: -198.827 Base-Backbone interact. energy: -0.280 local terms energy: -191.806874 where: bonds (distance) C4'-P energy: -39.455 bonds (distance) P-C4' energy: -28.090 flat angles C4'-P-C4' energy: -42.451 flat angles P-C4'-P energy: -29.787 tors. eta vs tors. theta energy: -52.024 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 390 Temperature: 1.050000 Total energy: -621.505132 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -621.505132 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -621.505132 (E_RNA) where: Base-Base interactions energy: -405.439 where: short stacking energy: -190.110 Base-Backbone interact. energy: -0.006 local terms energy: -216.060576 where: bonds (distance) C4'-P energy: -38.876 bonds (distance) P-C4' energy: -40.194 flat angles C4'-P-C4' energy: -42.426 flat angles P-C4'-P energy: -28.963 tors. eta vs tors. theta energy: -65.601 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: 5, replica: 8 ===================================== Write number: 390 Temperature: 1.100000 Total energy: -577.756872 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.756872 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.756872 (E_RNA) where: Base-Base interactions energy: -387.991 where: short stacking energy: -161.868 Base-Backbone interact. energy: 0.596 local terms energy: -190.362081 where: bonds (distance) C4'-P energy: -40.644 bonds (distance) P-C4' energy: -34.554 flat angles C4'-P-C4' energy: -46.152 flat angles P-C4'-P energy: -29.493 tors. eta vs tors. theta energy: -39.519 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 390 Temperature: 1.150000 Total energy: -503.071188 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -503.071188 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.071188 (E_RNA) where: Base-Base interactions energy: -327.867 where: short stacking energy: -136.343 Base-Backbone interact. energy: -0.906 local terms energy: -174.297812 where: bonds (distance) C4'-P energy: -39.001 bonds (distance) P-C4' energy: -39.345 flat angles C4'-P-C4' energy: -35.453 flat angles P-C4'-P energy: -29.085 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: 7, replica: 1 ===================================== Write number: 390 Temperature: 1.200000 Total energy: -476.637853 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -476.637853 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -476.637853 (E_RNA) where: Base-Base interactions energy: -310.564 where: short stacking energy: -148.931 Base-Backbone interact. energy: 2.348 local terms energy: -168.421868 where: bonds (distance) C4'-P energy: -38.088 bonds (distance) P-C4' energy: -31.773 flat angles C4'-P-C4' energy: -41.239 flat angles P-C4'-P energy: -23.295 tors. eta vs tors. theta energy: -34.027 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: 10 ===================================== Write number: 390 Temperature: 1.250000 Total energy: -324.608054 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -324.608054 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -324.608054 (E_RNA) where: Base-Base interactions energy: -195.615 where: short stacking energy: -113.487 Base-Backbone interact. energy: -0.046 local terms energy: -128.946559 where: bonds (distance) C4'-P energy: -38.893 bonds (distance) P-C4' energy: -28.737 flat angles C4'-P-C4' energy: -21.749 flat angles P-C4'-P energy: -26.413 tors. eta vs tors. theta energy: -13.154 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: 9, replica: 9 ===================================== Write number: 390 Temperature: 1.300000 Total energy: -308.730373 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -308.730373 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -308.730373 (E_RNA) where: Base-Base interactions energy: -165.343 where: short stacking energy: -74.810 Base-Backbone interact. energy: 0.811 local terms energy: -144.197820 where: bonds (distance) C4'-P energy: -36.592 bonds (distance) P-C4' energy: -39.139 flat angles C4'-P-C4' energy: -35.757 flat angles P-C4'-P energy: -23.222 tors. eta vs tors. theta energy: -9.488 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: 10, replica: 5 ===================================== Write number: 390 Temperature: 1.350000 Total energy: -284.818693 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -284.818693 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -284.818693 (E_RNA) where: Base-Base interactions energy: -160.164 where: short stacking energy: -77.195 Base-Backbone interact. energy: -1.605 local terms energy: -123.049763 where: bonds (distance) C4'-P energy: -35.066 bonds (distance) P-C4' energy: -29.461 flat angles C4'-P-C4' energy: -28.750 flat angles P-C4'-P energy: -14.458 tors. eta vs tors. theta energy: -15.315 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 391 Temperature: 0.900000 Total energy: -707.651132 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -707.651132 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -707.651132 (E_RNA) where: Base-Base interactions energy: -471.402 where: short stacking energy: -202.785 Base-Backbone interact. energy: -0.103 local terms energy: -236.145516 where: bonds (distance) C4'-P energy: -45.480 bonds (distance) P-C4' energy: -38.181 flat angles C4'-P-C4' energy: -49.677 flat angles P-C4'-P energy: -34.761 tors. eta vs tors. theta energy: -68.048 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: 2, replica: 3 ===================================== Write number: 391 Temperature: 0.950000 Total energy: -678.065018 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -678.065018 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -678.065018 (E_RNA) where: Base-Base interactions energy: -460.150 where: short stacking energy: -190.498 Base-Backbone interact. energy: -1.958 local terms energy: -215.957650 where: bonds (distance) C4'-P energy: -34.247 bonds (distance) P-C4' energy: -35.576 flat angles C4'-P-C4' energy: -48.438 flat angles P-C4'-P energy: -34.919 tors. eta vs tors. theta energy: -62.778 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: 4 ===================================== Write number: 391 Temperature: 1.000000 Total energy: -654.256343 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -654.256343 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -654.256343 (E_RNA) where: Base-Base interactions energy: -438.413 where: short stacking energy: -194.898 Base-Backbone interact. energy: -0.440 local terms energy: -215.403288 where: bonds (distance) C4'-P energy: -39.126 bonds (distance) P-C4' energy: -39.059 flat angles C4'-P-C4' energy: -44.581 flat angles P-C4'-P energy: -36.220 tors. eta vs tors. theta energy: -56.417 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 391 Temperature: 1.050000 Total energy: -609.736836 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.736836 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.736836 (E_RNA) where: Base-Base interactions energy: -406.941 where: short stacking energy: -183.370 Base-Backbone interact. energy: -0.273 local terms energy: -202.523722 where: bonds (distance) C4'-P energy: -29.809 bonds (distance) P-C4' energy: -40.481 flat angles C4'-P-C4' energy: -46.885 flat angles P-C4'-P energy: -27.853 tors. eta vs tors. theta energy: -57.496 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 391 Temperature: 1.100000 Total energy: -584.786124 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.786124 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.786124 (E_RNA) where: Base-Base interactions energy: -398.324 where: short stacking energy: -158.091 Base-Backbone interact. energy: -0.664 local terms energy: -185.798286 where: bonds (distance) C4'-P energy: -39.595 bonds (distance) P-C4' energy: -38.758 flat angles C4'-P-C4' energy: -39.943 flat angles P-C4'-P energy: -23.495 tors. eta vs tors. theta energy: -44.007 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: 1 ===================================== Write number: 391 Temperature: 1.150000 Total energy: -499.493766 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -499.493766 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.493766 (E_RNA) where: Base-Base interactions energy: -328.317 where: short stacking energy: -138.276 Base-Backbone interact. energy: -2.132 local terms energy: -169.044261 where: bonds (distance) C4'-P energy: -37.867 bonds (distance) P-C4' energy: -41.828 flat angles C4'-P-C4' energy: -36.740 flat angles P-C4'-P energy: -18.980 tors. eta vs tors. theta energy: -33.630 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 391 Temperature: 1.200000 Total energy: -492.262346 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -492.262346 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -492.262346 (E_RNA) where: Base-Base interactions energy: -324.440 where: short stacking energy: -137.872 Base-Backbone interact. energy: -1.251 local terms energy: -166.571563 where: bonds (distance) C4'-P energy: -33.101 bonds (distance) P-C4' energy: -43.084 flat angles C4'-P-C4' energy: -34.767 flat angles P-C4'-P energy: -27.169 tors. eta vs tors. theta energy: -28.450 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: 9 ===================================== Write number: 391 Temperature: 1.250000 Total energy: -326.528213 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -326.528213 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -326.528213 (E_RNA) where: Base-Base interactions energy: -173.923 where: short stacking energy: -82.586 Base-Backbone interact. energy: 0.919 local terms energy: -153.523798 where: bonds (distance) C4'-P energy: -41.075 bonds (distance) P-C4' energy: -41.557 flat angles C4'-P-C4' energy: -32.358 flat angles P-C4'-P energy: -27.366 tors. eta vs tors. theta energy: -11.168 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: 10 ===================================== Write number: 391 Temperature: 1.300000 Total energy: -300.895948 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -300.895948 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -300.895948 (E_RNA) where: Base-Base interactions energy: -166.776 where: short stacking energy: -83.664 Base-Backbone interact. energy: 0.621 local terms energy: -134.741012 where: bonds (distance) C4'-P energy: -35.227 bonds (distance) P-C4' energy: -32.457 flat angles C4'-P-C4' energy: -42.587 flat angles P-C4'-P energy: -11.512 tors. eta vs tors. theta energy: -12.958 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 391 Temperature: 1.350000 Total energy: -317.915532 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -317.915532 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -317.915532 (E_RNA) where: Base-Base interactions energy: -190.269 where: short stacking energy: -97.506 Base-Backbone interact. energy: -0.358 local terms energy: -127.289047 where: bonds (distance) C4'-P energy: -35.702 bonds (distance) P-C4' energy: -20.363 flat angles C4'-P-C4' energy: -30.924 flat angles P-C4'-P energy: -23.052 tors. eta vs tors. theta energy: -17.248 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: 7 ===================================== Write number: 392 Temperature: 0.900000 Total energy: -697.679949 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -697.679949 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -697.679949 (E_RNA) where: Base-Base interactions energy: -473.196 where: short stacking energy: -217.284 Base-Backbone interact. energy: -0.371 local terms energy: -224.112385 where: bonds (distance) C4'-P energy: -40.074 bonds (distance) P-C4' energy: -39.819 flat angles C4'-P-C4' energy: -49.084 flat angles P-C4'-P energy: -31.436 tors. eta vs tors. theta energy: -63.699 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 392 Temperature: 0.950000 Total energy: -678.804246 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -678.804246 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -678.804246 (E_RNA) where: Base-Base interactions energy: -456.027 where: short stacking energy: -180.670 Base-Backbone interact. energy: -0.267 local terms energy: -222.509739 where: bonds (distance) C4'-P energy: -36.922 bonds (distance) P-C4' energy: -44.708 flat angles C4'-P-C4' energy: -40.067 flat angles P-C4'-P energy: -36.227 tors. eta vs tors. theta energy: -64.585 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 392 Temperature: 1.000000 Total energy: -670.286149 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -670.286149 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -670.286149 (E_RNA) where: Base-Base interactions energy: -454.197 where: short stacking energy: -199.512 Base-Backbone interact. energy: -0.187 local terms energy: -215.902275 where: bonds (distance) C4'-P energy: -35.288 bonds (distance) P-C4' energy: -46.495 flat angles C4'-P-C4' energy: -43.928 flat angles P-C4'-P energy: -31.503 tors. eta vs tors. theta energy: -58.688 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 392 Temperature: 1.050000 Total energy: -609.630525 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.630525 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.630525 (E_RNA) where: Base-Base interactions energy: -397.298 where: short stacking energy: -186.693 Base-Backbone interact. energy: -0.176 local terms energy: -212.157248 where: bonds (distance) C4'-P energy: -41.933 bonds (distance) P-C4' energy: -38.435 flat angles C4'-P-C4' energy: -42.891 flat angles P-C4'-P energy: -23.865 tors. eta vs tors. theta energy: -65.033 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: 8 ===================================== Write number: 392 Temperature: 1.100000 Total energy: -584.762203 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.762203 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.762203 (E_RNA) where: Base-Base interactions energy: -399.912 where: short stacking energy: -169.782 Base-Backbone interact. energy: -0.434 local terms energy: -184.416026 where: bonds (distance) C4'-P energy: -43.460 bonds (distance) P-C4' energy: -32.200 flat angles C4'-P-C4' energy: -38.684 flat angles P-C4'-P energy: -25.382 tors. eta vs tors. theta energy: -44.691 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 392 Temperature: 1.150000 Total energy: -497.798965 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -497.798965 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.798965 (E_RNA) where: Base-Base interactions energy: -321.781 where: short stacking energy: -136.452 Base-Backbone interact. energy: -0.133 local terms energy: -175.884685 where: bonds (distance) C4'-P energy: -34.219 bonds (distance) P-C4' energy: -40.320 flat angles C4'-P-C4' energy: -38.509 flat angles P-C4'-P energy: -26.168 tors. eta vs tors. theta energy: -36.668 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 392 Temperature: 1.200000 Total energy: -487.150228 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -487.150228 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -487.150228 (E_RNA) where: Base-Base interactions energy: -322.216 where: short stacking energy: -132.287 Base-Backbone interact. energy: -0.654 local terms energy: -164.279731 where: bonds (distance) C4'-P energy: -34.137 bonds (distance) P-C4' energy: -27.491 flat angles C4'-P-C4' energy: -35.968 flat angles P-C4'-P energy: -28.566 tors. eta vs tors. theta energy: -38.118 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: 8, replica: 9 ===================================== Write number: 392 Temperature: 1.250000 Total energy: -291.978863 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -291.978863 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -291.978863 (E_RNA) where: Base-Base interactions energy: -160.782 where: short stacking energy: -88.147 Base-Backbone interact. energy: -0.212 local terms energy: -130.985250 where: bonds (distance) C4'-P energy: -37.188 bonds (distance) P-C4' energy: -40.366 flat angles C4'-P-C4' energy: -31.420 flat angles P-C4'-P energy: -16.267 tors. eta vs tors. theta energy: -5.744 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: 5 ===================================== Write number: 392 Temperature: 1.300000 Total energy: -328.238276 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -328.238276 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -328.238276 (E_RNA) where: Base-Base interactions energy: -206.559 where: short stacking energy: -102.248 Base-Backbone interact. energy: -0.607 local terms energy: -121.071610 where: bonds (distance) C4'-P energy: -25.648 bonds (distance) P-C4' energy: -30.834 flat angles C4'-P-C4' energy: -34.068 flat angles P-C4'-P energy: -19.510 tors. eta vs tors. theta energy: -11.012 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 392 Temperature: 1.350000 Total energy: -314.640737 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -314.640737 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -314.640737 (E_RNA) where: Base-Base interactions energy: -185.400 where: short stacking energy: -102.135 Base-Backbone interact. energy: -2.244 local terms energy: -126.996688 where: bonds (distance) C4'-P energy: -30.235 bonds (distance) P-C4' energy: -35.711 flat angles C4'-P-C4' energy: -22.885 flat angles P-C4'-P energy: -16.115 tors. eta vs tors. theta energy: -22.050 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: 7 ===================================== Write number: 393 Temperature: 0.900000 Total energy: -699.361046 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -699.361046 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -699.361046 (E_RNA) where: Base-Base interactions energy: -470.059 where: short stacking energy: -217.679 Base-Backbone interact. energy: -0.471 local terms energy: -228.830301 where: bonds (distance) C4'-P energy: -42.122 bonds (distance) P-C4' energy: -36.990 flat angles C4'-P-C4' energy: -46.265 flat angles P-C4'-P energy: -35.248 tors. eta vs tors. theta energy: -68.205 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: 393 Temperature: 0.950000 Total energy: -679.516966 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -679.516966 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -679.516966 (E_RNA) where: Base-Base interactions energy: -461.284 where: short stacking energy: -195.863 Base-Backbone interact. energy: -1.130 local terms energy: -217.103197 where: bonds (distance) C4'-P energy: -39.063 bonds (distance) P-C4' energy: -42.526 flat angles C4'-P-C4' energy: -42.042 flat angles P-C4'-P energy: -34.107 tors. eta vs tors. theta energy: -59.365 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 393 Temperature: 1.000000 Total energy: -666.113086 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -666.113086 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -666.113086 (E_RNA) where: Base-Base interactions energy: -451.889 where: short stacking energy: -187.169 Base-Backbone interact. energy: -0.696 local terms energy: -213.528421 where: bonds (distance) C4'-P energy: -38.435 bonds (distance) P-C4' energy: -46.752 flat angles C4'-P-C4' energy: -38.238 flat angles P-C4'-P energy: -35.767 tors. eta vs tors. theta energy: -54.337 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 393 Temperature: 1.050000 Total energy: -638.677480 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -638.677480 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -638.677480 (E_RNA) where: Base-Base interactions energy: -413.168 where: short stacking energy: -196.250 Base-Backbone interact. energy: 0.263 local terms energy: -225.772118 where: bonds (distance) C4'-P energy: -43.816 bonds (distance) P-C4' energy: -37.663 flat angles C4'-P-C4' energy: -43.996 flat angles P-C4'-P energy: -33.357 tors. eta vs tors. theta energy: -66.941 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: 8 ===================================== Write number: 393 Temperature: 1.100000 Total energy: -587.873632 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.873632 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.873632 (E_RNA) where: Base-Base interactions energy: -390.302 where: short stacking energy: -166.849 Base-Backbone interact. energy: -0.099 local terms energy: -197.473074 where: bonds (distance) C4'-P energy: -36.396 bonds (distance) P-C4' energy: -37.056 flat angles C4'-P-C4' energy: -41.992 flat angles P-C4'-P energy: -28.554 tors. eta vs tors. theta energy: -53.475 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 393 Temperature: 1.150000 Total energy: -508.258435 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.258435 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.258435 (E_RNA) where: Base-Base interactions energy: -349.312 where: short stacking energy: -154.627 Base-Backbone interact. energy: -0.269 local terms energy: -158.677971 where: bonds (distance) C4'-P energy: -39.334 bonds (distance) P-C4' energy: -31.942 flat angles C4'-P-C4' energy: -35.855 flat angles P-C4'-P energy: -12.002 tors. eta vs tors. theta energy: -39.545 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 393 Temperature: 1.200000 Total energy: -473.979173 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -473.979173 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -473.979173 (E_RNA) where: Base-Base interactions energy: -295.581 where: short stacking energy: -143.919 Base-Backbone interact. energy: -0.106 local terms energy: -178.293098 where: bonds (distance) C4'-P energy: -31.898 bonds (distance) P-C4' energy: -41.786 flat angles C4'-P-C4' energy: -32.588 flat angles P-C4'-P energy: -30.044 tors. eta vs tors. theta energy: -41.977 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 393 Temperature: 1.250000 Total energy: -348.249267 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -348.249267 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -348.249267 (E_RNA) where: Base-Base interactions energy: -202.318 where: short stacking energy: -104.616 Base-Backbone interact. energy: -0.070 local terms energy: -145.861537 where: bonds (distance) C4'-P energy: -38.951 bonds (distance) P-C4' energy: -30.816 flat angles C4'-P-C4' energy: -34.211 flat angles P-C4'-P energy: -19.489 tors. eta vs tors. theta energy: -22.395 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: 9, replica: 9 ===================================== Write number: 393 Temperature: 1.300000 Total energy: -279.243363 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -279.243363 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -279.243363 (E_RNA) where: Base-Base interactions energy: -159.054 where: short stacking energy: -77.764 Base-Backbone interact. energy: -1.690 local terms energy: -118.498847 where: bonds (distance) C4'-P energy: -28.985 bonds (distance) P-C4' energy: -32.151 flat angles C4'-P-C4' energy: -29.012 flat angles P-C4'-P energy: -19.746 tors. eta vs tors. theta energy: -8.604 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: 10 ===================================== Write number: 393 Temperature: 1.350000 Total energy: -261.473743 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -261.473743 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -261.473743 (E_RNA) where: Base-Base interactions energy: -147.126 where: short stacking energy: -71.065 Base-Backbone interact. energy: -3.020 local terms energy: -111.327500 where: bonds (distance) C4'-P energy: -31.085 bonds (distance) P-C4' energy: -29.136 flat angles C4'-P-C4' energy: -30.783 flat angles P-C4'-P energy: -15.590 tors. eta vs tors. theta energy: -4.733 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 394 Temperature: 0.900000 Total energy: -688.688405 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -688.688405 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -688.688405 (E_RNA) where: Base-Base interactions energy: -479.496 where: short stacking energy: -198.395 Base-Backbone interact. energy: 0.222 local terms energy: -209.414869 where: bonds (distance) C4'-P energy: -41.255 bonds (distance) P-C4' energy: -39.961 flat angles C4'-P-C4' energy: -49.061 flat angles P-C4'-P energy: -19.363 tors. eta vs tors. theta energy: -59.775 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: 3 ===================================== Write number: 394 Temperature: 0.950000 Total energy: -676.815268 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -676.815268 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -676.815268 (E_RNA) where: Base-Base interactions energy: -467.536 where: short stacking energy: -210.515 Base-Backbone interact. energy: -0.340 local terms energy: -208.939522 where: bonds (distance) C4'-P energy: -33.650 bonds (distance) P-C4' energy: -41.828 flat angles C4'-P-C4' energy: -43.778 flat angles P-C4'-P energy: -30.743 tors. eta vs tors. theta energy: -58.941 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: 4 ===================================== Write number: 394 Temperature: 1.000000 Total energy: -680.261026 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -680.261026 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -680.261026 (E_RNA) where: Base-Base interactions energy: -471.749 where: short stacking energy: -217.327 Base-Backbone interact. energy: -0.352 local terms energy: -208.160267 where: bonds (distance) C4'-P energy: -36.678 bonds (distance) P-C4' energy: -37.578 flat angles C4'-P-C4' energy: -44.609 flat angles P-C4'-P energy: -27.324 tors. eta vs tors. theta energy: -61.971 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 394 Temperature: 1.050000 Total energy: -612.295682 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -612.295682 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.295682 (E_RNA) where: Base-Base interactions energy: -410.541 where: short stacking energy: -200.335 Base-Backbone interact. energy: -0.352 local terms energy: -201.402537 where: bonds (distance) C4'-P energy: -38.240 bonds (distance) P-C4' energy: -38.050 flat angles C4'-P-C4' energy: -36.812 flat angles P-C4'-P energy: -28.695 tors. eta vs tors. theta energy: -59.605 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 394 Temperature: 1.100000 Total energy: -537.965560 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.965560 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.965560 (E_RNA) where: Base-Base interactions energy: -374.834 where: short stacking energy: -146.138 Base-Backbone interact. energy: 1.267 local terms energy: -164.398929 where: bonds (distance) C4'-P energy: -33.204 bonds (distance) P-C4' energy: -36.401 flat angles C4'-P-C4' energy: -39.570 flat angles P-C4'-P energy: -27.082 tors. eta vs tors. theta energy: -28.141 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 394 Temperature: 1.150000 Total energy: -518.196758 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.196758 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.196758 (E_RNA) where: Base-Base interactions energy: -358.100 where: short stacking energy: -150.682 Base-Backbone interact. energy: -2.433 local terms energy: -157.663532 where: bonds (distance) C4'-P energy: -27.423 bonds (distance) P-C4' energy: -45.218 flat angles C4'-P-C4' energy: -30.612 flat angles P-C4'-P energy: -19.532 tors. eta vs tors. theta energy: -34.878 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: 7, replica: 1 ===================================== Write number: 394 Temperature: 1.200000 Total energy: -448.440925 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -448.440925 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -448.440925 (E_RNA) where: Base-Base interactions energy: -301.480 where: short stacking energy: -127.104 Base-Backbone interact. energy: -0.593 local terms energy: -146.367707 where: bonds (distance) C4'-P energy: -27.324 bonds (distance) P-C4' energy: -35.149 flat angles C4'-P-C4' energy: -39.419 flat angles P-C4'-P energy: -21.072 tors. eta vs tors. theta energy: -23.405 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: 5 ===================================== Write number: 394 Temperature: 1.250000 Total energy: -381.954684 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -381.954684 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -381.954684 (E_RNA) where: Base-Base interactions energy: -248.308 where: short stacking energy: -106.334 Base-Backbone interact. energy: -0.461 local terms energy: -133.186293 where: bonds (distance) C4'-P energy: -32.528 bonds (distance) P-C4' energy: -34.891 flat angles C4'-P-C4' energy: -27.287 flat angles P-C4'-P energy: -21.305 tors. eta vs tors. theta energy: -17.175 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: 9, replica: 9 ===================================== Write number: 394 Temperature: 1.300000 Total energy: -324.353884 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -324.353884 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -324.353884 (E_RNA) where: Base-Base interactions energy: -205.605 where: short stacking energy: -92.001 Base-Backbone interact. energy: 0.044 local terms energy: -118.793455 where: bonds (distance) C4'-P energy: -31.470 bonds (distance) P-C4' energy: -32.490 flat angles C4'-P-C4' energy: -26.024 flat angles P-C4'-P energy: -23.585 tors. eta vs tors. theta energy: -5.225 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: 10 ===================================== Write number: 394 Temperature: 1.350000 Total energy: -296.909551 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -296.909551 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -296.909551 (E_RNA) where: Base-Base interactions energy: -174.826 where: short stacking energy: -95.564 Base-Backbone interact. energy: -0.283 local terms energy: -121.800756 where: bonds (distance) C4'-P energy: -21.544 bonds (distance) P-C4' energy: -33.767 flat angles C4'-P-C4' energy: -30.942 flat angles P-C4'-P energy: -26.567 tors. eta vs tors. theta energy: -8.982 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: 7 ===================================== Write number: 395 Temperature: 0.900000 Total energy: -703.611121 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -703.611121 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -703.611121 (E_RNA) where: Base-Base interactions energy: -486.743 where: short stacking energy: -201.562 Base-Backbone interact. energy: 0.174 local terms energy: -217.042601 where: bonds (distance) C4'-P energy: -35.471 bonds (distance) P-C4' energy: -46.732 flat angles C4'-P-C4' energy: -48.876 flat angles P-C4'-P energy: -28.124 tors. eta vs tors. theta energy: -57.840 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: 2, replica: 3 ===================================== Write number: 395 Temperature: 0.950000 Total energy: -691.088109 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -691.088109 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -691.088109 (E_RNA) where: Base-Base interactions energy: -471.504 where: short stacking energy: -200.591 Base-Backbone interact. energy: -0.803 local terms energy: -218.780578 where: bonds (distance) C4'-P energy: -36.903 bonds (distance) P-C4' energy: -35.692 flat angles C4'-P-C4' energy: -48.915 flat angles P-C4'-P energy: -33.706 tors. eta vs tors. theta energy: -63.565 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: 4 ===================================== Write number: 395 Temperature: 1.000000 Total energy: -663.796634 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -663.796634 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -663.796634 (E_RNA) where: Base-Base interactions energy: -461.033 where: short stacking energy: -196.799 Base-Backbone interact. energy: -0.987 local terms energy: -201.776770 where: bonds (distance) C4'-P energy: -38.919 bonds (distance) P-C4' energy: -39.509 flat angles C4'-P-C4' energy: -42.597 flat angles P-C4'-P energy: -23.364 tors. eta vs tors. theta energy: -57.388 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 395 Temperature: 1.050000 Total energy: -625.605715 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -625.605715 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -625.605715 (E_RNA) where: Base-Base interactions energy: -422.477 where: short stacking energy: -203.651 Base-Backbone interact. energy: -0.362 local terms energy: -202.766612 where: bonds (distance) C4'-P energy: -23.316 bonds (distance) P-C4' energy: -35.541 flat angles C4'-P-C4' energy: -48.321 flat angles P-C4'-P energy: -34.717 tors. eta vs tors. theta energy: -60.872 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 395 Temperature: 1.100000 Total energy: -571.770149 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.770149 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.770149 (E_RNA) where: Base-Base interactions energy: -387.906 where: short stacking energy: -168.395 Base-Backbone interact. energy: -0.491 local terms energy: -183.373145 where: bonds (distance) C4'-P energy: -32.925 bonds (distance) P-C4' energy: -43.429 flat angles C4'-P-C4' energy: -42.771 flat angles P-C4'-P energy: -24.253 tors. eta vs tors. theta energy: -39.996 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 395 Temperature: 1.150000 Total energy: -523.936808 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.936808 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.936808 (E_RNA) where: Base-Base interactions energy: -362.147 where: short stacking energy: -160.208 Base-Backbone interact. energy: -0.587 local terms energy: -161.202852 where: bonds (distance) C4'-P energy: -25.128 bonds (distance) P-C4' energy: -40.958 flat angles C4'-P-C4' energy: -37.359 flat angles P-C4'-P energy: -23.250 tors. eta vs tors. theta energy: -34.508 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 395 Temperature: 1.200000 Total energy: -457.255189 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -457.255189 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -457.255189 (E_RNA) where: Base-Base interactions energy: -303.162 where: short stacking energy: -125.789 Base-Backbone interact. energy: 0.794 local terms energy: -154.886808 where: bonds (distance) C4'-P energy: -29.517 bonds (distance) P-C4' energy: -35.397 flat angles C4'-P-C4' energy: -43.171 flat angles P-C4'-P energy: -22.434 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: 8, replica: 5 ===================================== Write number: 395 Temperature: 1.250000 Total energy: -391.076908 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -391.076908 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -391.076908 (E_RNA) where: Base-Base interactions energy: -244.506 where: short stacking energy: -116.116 Base-Backbone interact. energy: -0.267 local terms energy: -146.303645 where: bonds (distance) C4'-P energy: -39.677 bonds (distance) P-C4' energy: -28.797 flat angles C4'-P-C4' energy: -30.194 flat angles P-C4'-P energy: -24.306 tors. eta vs tors. theta energy: -23.330 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: 9, replica: 9 ===================================== Write number: 395 Temperature: 1.300000 Total energy: -325.700738 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -325.700738 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -325.700738 (E_RNA) where: Base-Base interactions energy: -174.569 where: short stacking energy: -89.995 Base-Backbone interact. energy: 2.764 local terms energy: -153.895642 where: bonds (distance) C4'-P energy: -40.476 bonds (distance) P-C4' energy: -45.087 flat angles C4'-P-C4' energy: -36.808 flat angles P-C4'-P energy: -20.616 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: 10, replica: 10 ===================================== Write number: 395 Temperature: 1.350000 Total energy: -285.514907 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -285.514907 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -285.514907 (E_RNA) where: Base-Base interactions energy: -146.875 where: short stacking energy: -74.866 Base-Backbone interact. energy: -0.593 local terms energy: -138.047367 where: bonds (distance) C4'-P energy: -34.973 bonds (distance) P-C4' energy: -42.322 flat angles C4'-P-C4' energy: -30.554 flat angles P-C4'-P energy: -25.372 tors. eta vs tors. theta energy: -4.825 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 396 Temperature: 0.900000 Total energy: -701.638448 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -701.638448 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -701.638448 (E_RNA) where: Base-Base interactions energy: -483.918 where: short stacking energy: -211.694 Base-Backbone interact. energy: -0.779 local terms energy: -216.941620 where: bonds (distance) C4'-P energy: -40.797 bonds (distance) P-C4' energy: -34.381 flat angles C4'-P-C4' energy: -46.614 flat angles P-C4'-P energy: -31.192 tors. eta vs tors. theta energy: -63.958 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: 7 ===================================== Write number: 396 Temperature: 0.950000 Total energy: -692.037047 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -692.037047 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -692.037047 (E_RNA) where: Base-Base interactions energy: -467.324 where: short stacking energy: -194.306 Base-Backbone interact. energy: -0.297 local terms energy: -224.416077 where: bonds (distance) C4'-P energy: -41.788 bonds (distance) P-C4' energy: -41.864 flat angles C4'-P-C4' energy: -46.409 flat angles P-C4'-P energy: -33.088 tors. eta vs tors. theta energy: -61.267 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 396 Temperature: 1.000000 Total energy: -664.435227 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -664.435227 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -664.435227 (E_RNA) where: Base-Base interactions energy: -471.237 where: short stacking energy: -177.855 Base-Backbone interact. energy: -1.642 local terms energy: -191.555342 where: bonds (distance) C4'-P energy: -28.410 bonds (distance) P-C4' energy: -34.474 flat angles C4'-P-C4' energy: -44.017 flat angles P-C4'-P energy: -30.567 tors. eta vs tors. theta energy: -54.088 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 396 Temperature: 1.050000 Total energy: -613.890684 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -613.890684 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -613.890684 (E_RNA) where: Base-Base interactions energy: -412.967 where: short stacking energy: -186.124 Base-Backbone interact. energy: -1.314 local terms energy: -199.610132 where: bonds (distance) C4'-P energy: -33.628 bonds (distance) P-C4' energy: -36.987 flat angles C4'-P-C4' energy: -43.562 flat angles P-C4'-P energy: -27.524 tors. eta vs tors. theta energy: -57.909 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 396 Temperature: 1.100000 Total energy: -557.167930 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.167930 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.167930 (E_RNA) where: Base-Base interactions energy: -378.799 where: short stacking energy: -144.672 Base-Backbone interact. energy: 0.222 local terms energy: -178.591070 where: bonds (distance) C4'-P energy: -37.984 bonds (distance) P-C4' energy: -44.047 flat angles C4'-P-C4' energy: -37.851 flat angles P-C4'-P energy: -27.372 tors. eta vs tors. theta energy: -31.337 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: 6 ===================================== Write number: 396 Temperature: 1.150000 Total energy: -485.349448 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -485.349448 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -485.349448 (E_RNA) where: Base-Base interactions energy: -330.587 where: short stacking energy: -126.554 Base-Backbone interact. energy: 1.271 local terms energy: -156.034224 where: bonds (distance) C4'-P energy: -34.231 bonds (distance) P-C4' energy: -30.003 flat angles C4'-P-C4' energy: -44.151 flat angles P-C4'-P energy: -21.702 tors. eta vs tors. theta energy: -25.947 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: 7, replica: 1 ===================================== Write number: 396 Temperature: 1.200000 Total energy: -494.812778 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -494.812778 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.812778 (E_RNA) where: Base-Base interactions energy: -323.813 where: short stacking energy: -131.912 Base-Backbone interact. energy: -0.204 local terms energy: -170.795651 where: bonds (distance) C4'-P energy: -39.155 bonds (distance) P-C4' energy: -38.062 flat angles C4'-P-C4' energy: -36.107 flat angles P-C4'-P energy: -24.384 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: 8, replica: 5 ===================================== Write number: 396 Temperature: 1.250000 Total energy: -406.582711 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -406.582711 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -406.582711 (E_RNA) where: Base-Base interactions energy: -259.083 where: short stacking energy: -125.156 Base-Backbone interact. energy: 1.325 local terms energy: -148.824140 where: bonds (distance) C4'-P energy: -31.435 bonds (distance) P-C4' energy: -43.872 flat angles C4'-P-C4' energy: -28.387 flat angles P-C4'-P energy: -21.156 tors. eta vs tors. theta energy: -23.975 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 396 Temperature: 1.300000 Total energy: -309.889355 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -309.889355 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -309.889355 (E_RNA) where: Base-Base interactions energy: -178.768 where: short stacking energy: -106.956 Base-Backbone interact. energy: -0.505 local terms energy: -130.615774 where: bonds (distance) C4'-P energy: -29.552 bonds (distance) P-C4' energy: -26.795 flat angles C4'-P-C4' energy: -31.376 flat angles P-C4'-P energy: -18.676 tors. eta vs tors. theta energy: -24.217 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 396 Temperature: 1.350000 Total energy: -273.488728 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -273.488728 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -273.488728 (E_RNA) where: Base-Base interactions energy: -144.068 where: short stacking energy: -63.250 Base-Backbone interact. energy: 0.588 local terms energy: -130.009432 where: bonds (distance) C4'-P energy: -38.091 bonds (distance) P-C4' energy: -42.536 flat angles C4'-P-C4' energy: -32.558 flat angles P-C4'-P energy: -19.327 tors. eta vs tors. theta energy: 2.503 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: 1, replica: 3 ===================================== Write number: 397 Temperature: 0.900000 Total energy: -693.192870 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -693.192870 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -693.192870 (E_RNA) where: Base-Base interactions energy: -475.125 where: short stacking energy: -196.259 Base-Backbone interact. energy: -0.407 local terms energy: -217.660578 where: bonds (distance) C4'-P energy: -42.696 bonds (distance) P-C4' energy: -42.378 flat angles C4'-P-C4' energy: -40.632 flat angles P-C4'-P energy: -30.989 tors. eta vs tors. theta energy: -60.966 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: 2, replica: 4 ===================================== Write number: 397 Temperature: 0.950000 Total energy: -679.572354 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -679.572354 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -679.572354 (E_RNA) where: Base-Base interactions energy: -469.297 where: short stacking energy: -190.109 Base-Backbone interact. energy: -0.471 local terms energy: -209.805134 where: bonds (distance) C4'-P energy: -37.438 bonds (distance) P-C4' energy: -41.914 flat angles C4'-P-C4' energy: -40.732 flat angles P-C4'-P energy: -31.159 tors. eta vs tors. theta energy: -58.561 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: 7 ===================================== Write number: 397 Temperature: 1.000000 Total energy: -679.541593 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -679.541593 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -679.541593 (E_RNA) where: Base-Base interactions energy: -461.801 where: short stacking energy: -194.176 Base-Backbone interact. energy: -0.013 local terms energy: -217.726857 where: bonds (distance) C4'-P energy: -35.362 bonds (distance) P-C4' energy: -43.837 flat angles C4'-P-C4' energy: -46.541 flat angles P-C4'-P energy: -32.468 tors. eta vs tors. theta energy: -59.519 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 397 Temperature: 1.050000 Total energy: -626.582951 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -626.582951 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -626.582951 (E_RNA) where: Base-Base interactions energy: -419.670 where: short stacking energy: -186.714 Base-Backbone interact. energy: -0.913 local terms energy: -205.999840 where: bonds (distance) C4'-P energy: -35.994 bonds (distance) P-C4' energy: -38.475 flat angles C4'-P-C4' energy: -42.823 flat angles P-C4'-P energy: -26.967 tors. eta vs tors. theta energy: -61.741 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 397 Temperature: 1.100000 Total energy: -573.184846 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.184846 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.184846 (E_RNA) where: Base-Base interactions energy: -400.888 where: short stacking energy: -166.009 Base-Backbone interact. energy: 1.071 local terms energy: -173.367867 where: bonds (distance) C4'-P energy: -32.661 bonds (distance) P-C4' energy: -33.378 flat angles C4'-P-C4' energy: -42.390 flat angles P-C4'-P energy: -21.040 tors. eta vs tors. theta energy: -43.898 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: 1 ===================================== Write number: 397 Temperature: 1.150000 Total energy: -518.343551 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.343551 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.343551 (E_RNA) where: Base-Base interactions energy: -339.641 where: short stacking energy: -144.209 Base-Backbone interact. energy: 0.012 local terms energy: -178.714536 where: bonds (distance) C4'-P energy: -37.247 bonds (distance) P-C4' energy: -39.352 flat angles C4'-P-C4' energy: -41.729 flat angles P-C4'-P energy: -23.197 tors. eta vs tors. theta energy: -37.189 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 397 Temperature: 1.200000 Total energy: -432.715973 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -432.715973 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -432.715973 (E_RNA) where: Base-Base interactions energy: -279.720 where: short stacking energy: -116.261 Base-Backbone interact. energy: -1.251 local terms energy: -151.744537 where: bonds (distance) C4'-P energy: -36.662 bonds (distance) P-C4' energy: -33.781 flat angles C4'-P-C4' energy: -39.625 flat angles P-C4'-P energy: -17.269 tors. eta vs tors. theta energy: -24.407 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 397 Temperature: 1.250000 Total energy: -359.728782 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -359.728782 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -359.728782 (E_RNA) where: Base-Base interactions energy: -222.364 where: short stacking energy: -102.482 Base-Backbone interact. energy: -1.329 local terms energy: -136.035343 where: bonds (distance) C4'-P energy: -29.219 bonds (distance) P-C4' energy: -33.789 flat angles C4'-P-C4' energy: -35.914 flat angles P-C4'-P energy: -25.231 tors. eta vs tors. theta energy: -11.883 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: 9, replica: 10 ===================================== Write number: 397 Temperature: 1.300000 Total energy: -304.772740 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -304.772740 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -304.772740 (E_RNA) where: Base-Base interactions energy: -168.726 where: short stacking energy: -88.883 Base-Backbone interact. energy: -0.417 local terms energy: -135.629621 where: bonds (distance) C4'-P energy: -36.389 bonds (distance) P-C4' energy: -34.915 flat angles C4'-P-C4' energy: -30.212 flat angles P-C4'-P energy: -20.744 tors. eta vs tors. theta energy: -13.369 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 397 Temperature: 1.350000 Total energy: -275.406897 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -275.406897 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -275.406897 (E_RNA) where: Base-Base interactions energy: -163.186 where: short stacking energy: -85.542 Base-Backbone interact. energy: 1.327 local terms energy: -113.547804 where: bonds (distance) C4'-P energy: -44.734 bonds (distance) P-C4' energy: -34.632 flat angles C4'-P-C4' energy: -16.799 flat angles P-C4'-P energy: -15.480 tors. eta vs tors. theta energy: -1.903 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 398 Temperature: 0.900000 Total energy: -699.019970 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -699.019970 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -699.019970 (E_RNA) where: Base-Base interactions energy: -477.650 where: short stacking energy: -200.573 Base-Backbone interact. energy: -1.432 local terms energy: -219.938515 where: bonds (distance) C4'-P energy: -42.643 bonds (distance) P-C4' energy: -41.988 flat angles C4'-P-C4' energy: -42.757 flat angles P-C4'-P energy: -30.665 tors. eta vs tors. theta energy: -61.887 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 398 Temperature: 0.950000 Total energy: -677.291939 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -677.291939 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -677.291939 (E_RNA) where: Base-Base interactions energy: -469.481 where: short stacking energy: -190.894 Base-Backbone interact. energy: -0.093 local terms energy: -207.718226 where: bonds (distance) C4'-P energy: -37.771 bonds (distance) P-C4' energy: -38.253 flat angles C4'-P-C4' energy: -43.473 flat angles P-C4'-P energy: -33.815 tors. eta vs tors. theta energy: -54.406 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: 7 ===================================== Write number: 398 Temperature: 1.000000 Total energy: -669.465025 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -669.465025 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -669.465025 (E_RNA) where: Base-Base interactions energy: -456.223 where: short stacking energy: -199.413 Base-Backbone interact. energy: 0.048 local terms energy: -213.289567 where: bonds (distance) C4'-P energy: -29.004 bonds (distance) P-C4' energy: -43.649 flat angles C4'-P-C4' energy: -47.732 flat angles P-C4'-P energy: -28.558 tors. eta vs tors. theta energy: -64.347 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 398 Temperature: 1.050000 Total energy: -619.702187 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -619.702187 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -619.702187 (E_RNA) where: Base-Base interactions energy: -419.681 where: short stacking energy: -198.454 Base-Backbone interact. energy: -0.646 local terms energy: -199.374472 where: bonds (distance) C4'-P energy: -31.458 bonds (distance) P-C4' energy: -34.539 flat angles C4'-P-C4' energy: -39.609 flat angles P-C4'-P energy: -30.092 tors. eta vs tors. theta energy: -63.676 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: 5, replica: 8 ===================================== Write number: 398 Temperature: 1.100000 Total energy: -565.436715 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.436715 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.436715 (E_RNA) where: Base-Base interactions energy: -393.866 where: short stacking energy: -160.510 Base-Backbone interact. energy: -0.773 local terms energy: -170.798546 where: bonds (distance) C4'-P energy: -30.956 bonds (distance) P-C4' energy: -38.288 flat angles C4'-P-C4' energy: -44.329 flat angles P-C4'-P energy: -24.401 tors. eta vs tors. theta energy: -32.825 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: 1 ===================================== Write number: 398 Temperature: 1.150000 Total energy: -495.736824 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -495.736824 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.736824 (E_RNA) where: Base-Base interactions energy: -336.783 where: short stacking energy: -152.801 Base-Backbone interact. energy: 3.093 local terms energy: -162.047075 where: bonds (distance) C4'-P energy: -31.852 bonds (distance) P-C4' energy: -34.835 flat angles C4'-P-C4' energy: -38.102 flat angles P-C4'-P energy: -21.363 tors. eta vs tors. theta energy: -35.896 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 398 Temperature: 1.200000 Total energy: -455.393101 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -455.393101 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -455.393101 (E_RNA) where: Base-Base interactions energy: -287.939 where: short stacking energy: -117.214 Base-Backbone interact. energy: 0.524 local terms energy: -167.978552 where: bonds (distance) C4'-P energy: -37.615 bonds (distance) P-C4' energy: -33.873 flat angles C4'-P-C4' energy: -33.214 flat angles P-C4'-P energy: -29.600 tors. eta vs tors. theta energy: -33.676 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: 5 ===================================== Write number: 398 Temperature: 1.250000 Total energy: -373.146766 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -373.146766 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -373.146766 (E_RNA) where: Base-Base interactions energy: -248.379 where: short stacking energy: -115.261 Base-Backbone interact. energy: -1.259 local terms energy: -123.508441 where: bonds (distance) C4'-P energy: -31.926 bonds (distance) P-C4' energy: -38.081 flat angles C4'-P-C4' energy: -20.921 flat angles P-C4'-P energy: -21.225 tors. eta vs tors. theta energy: -11.355 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 398 Temperature: 1.300000 Total energy: -305.458202 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -305.458202 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -305.458202 (E_RNA) where: Base-Base interactions energy: -181.527 where: short stacking energy: -78.078 Base-Backbone interact. energy: -0.862 local terms energy: -123.068904 where: bonds (distance) C4'-P energy: -19.671 bonds (distance) P-C4' energy: -27.327 flat angles C4'-P-C4' energy: -29.011 flat angles P-C4'-P energy: -25.948 tors. eta vs tors. theta energy: -21.112 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 398 Temperature: 1.350000 Total energy: -272.866572 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -272.866572 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -272.866572 (E_RNA) where: Base-Base interactions energy: -133.377 where: short stacking energy: -65.095 Base-Backbone interact. energy: -1.051 local terms energy: -138.438065 where: bonds (distance) C4'-P energy: -40.367 bonds (distance) P-C4' energy: -46.116 flat angles C4'-P-C4' energy: -37.054 flat angles P-C4'-P energy: -16.905 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: 1, replica: 3 ===================================== Write number: 399 Temperature: 0.900000 Total energy: -706.583405 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -706.583405 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -706.583405 (E_RNA) where: Base-Base interactions energy: -478.763 where: short stacking energy: -205.048 Base-Backbone interact. energy: -0.705 local terms energy: -227.115214 where: bonds (distance) C4'-P energy: -37.813 bonds (distance) P-C4' energy: -42.715 flat angles C4'-P-C4' energy: -46.184 flat angles P-C4'-P energy: -36.794 tors. eta vs tors. theta energy: -63.609 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: 399 Temperature: 0.950000 Total energy: -683.881895 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -683.881895 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -683.881895 (E_RNA) where: Base-Base interactions energy: -463.763 where: short stacking energy: -201.818 Base-Backbone interact. energy: -1.040 local terms energy: -219.078776 where: bonds (distance) C4'-P energy: -38.847 bonds (distance) P-C4' energy: -36.621 flat angles C4'-P-C4' energy: -49.346 flat angles P-C4'-P energy: -33.587 tors. eta vs tors. theta energy: -60.678 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 399 Temperature: 1.000000 Total energy: -668.061272 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -668.061272 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -668.061272 (E_RNA) where: Base-Base interactions energy: -455.748 where: short stacking energy: -185.998 Base-Backbone interact. energy: -0.579 local terms energy: -211.735095 where: bonds (distance) C4'-P energy: -39.793 bonds (distance) P-C4' energy: -37.870 flat angles C4'-P-C4' energy: -45.505 flat angles P-C4'-P energy: -27.858 tors. eta vs tors. theta energy: -60.708 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 399 Temperature: 1.050000 Total energy: -607.505792 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.505792 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.505792 (E_RNA) where: Base-Base interactions energy: -407.822 where: short stacking energy: -182.768 Base-Backbone interact. energy: -0.912 local terms energy: -198.771107 where: bonds (distance) C4'-P energy: -25.334 bonds (distance) P-C4' energy: -40.752 flat angles C4'-P-C4' energy: -44.234 flat angles P-C4'-P energy: -29.977 tors. eta vs tors. theta energy: -58.474 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: 8 ===================================== Write number: 399 Temperature: 1.100000 Total energy: -548.011470 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.011470 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.011470 (E_RNA) where: Base-Base interactions energy: -377.614 where: short stacking energy: -151.324 Base-Backbone interact. energy: -1.114 local terms energy: -169.282734 where: bonds (distance) C4'-P energy: -34.993 bonds (distance) P-C4' energy: -32.683 flat angles C4'-P-C4' energy: -40.064 flat angles P-C4'-P energy: -22.173 tors. eta vs tors. theta energy: -39.370 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 399 Temperature: 1.150000 Total energy: -488.984949 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -488.984949 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -488.984949 (E_RNA) where: Base-Base interactions energy: -326.408 where: short stacking energy: -134.519 Base-Backbone interact. energy: 0.250 local terms energy: -162.826795 where: bonds (distance) C4'-P energy: -34.103 bonds (distance) P-C4' energy: -40.498 flat angles C4'-P-C4' energy: -36.595 flat angles P-C4'-P energy: -24.272 tors. eta vs tors. theta energy: -27.359 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: 1 ===================================== Write number: 399 Temperature: 1.200000 Total energy: -471.352275 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -471.352275 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -471.352275 (E_RNA) where: Base-Base interactions energy: -313.088 where: short stacking energy: -136.210 Base-Backbone interact. energy: -0.960 local terms energy: -157.304136 where: bonds (distance) C4'-P energy: -39.003 bonds (distance) P-C4' energy: -38.274 flat angles C4'-P-C4' energy: -29.676 flat angles P-C4'-P energy: -12.334 tors. eta vs tors. theta energy: -38.018 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 399 Temperature: 1.250000 Total energy: -401.658324 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -401.658324 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -401.658324 (E_RNA) where: Base-Base interactions energy: -255.635 where: short stacking energy: -113.699 Base-Backbone interact. energy: 0.114 local terms energy: -146.137292 where: bonds (distance) C4'-P energy: -26.603 bonds (distance) P-C4' energy: -39.502 flat angles C4'-P-C4' energy: -37.275 flat angles P-C4'-P energy: -26.207 tors. eta vs tors. theta energy: -16.551 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: 9, replica: 10 ===================================== Write number: 399 Temperature: 1.300000 Total energy: -294.046247 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -294.046247 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -294.046247 (E_RNA) where: Base-Base interactions energy: -168.330 where: short stacking energy: -82.375 Base-Backbone interact. energy: -0.567 local terms energy: -125.149270 where: bonds (distance) C4'-P energy: -36.198 bonds (distance) P-C4' energy: -36.826 flat angles C4'-P-C4' energy: -30.757 flat angles P-C4'-P energy: -13.873 tors. eta vs tors. theta energy: -7.494 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: 9 ===================================== Write number: 399 Temperature: 1.350000 Total energy: -276.136554 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -276.136554 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -276.136554 (E_RNA) where: Base-Base interactions energy: -151.799 where: short stacking energy: -77.742 Base-Backbone interact. energy: -0.573 local terms energy: -123.765208 where: bonds (distance) C4'-P energy: -20.025 bonds (distance) P-C4' energy: -38.844 flat angles C4'-P-C4' energy: -30.150 flat angles P-C4'-P energy: -21.089 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: 1, replica: 3 ===================================== Write number: 400 Temperature: 0.900000 Total energy: -711.822844 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -711.822844 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -711.822844 (E_RNA) where: Base-Base interactions energy: -495.306 where: short stacking energy: -207.865 Base-Backbone interact. energy: -1.482 local terms energy: -215.035501 where: bonds (distance) C4'-P energy: -41.261 bonds (distance) P-C4' energy: -35.706 flat angles C4'-P-C4' energy: -48.125 flat angles P-C4'-P energy: -26.399 tors. eta vs tors. theta energy: -63.545 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 400 Temperature: 0.950000 Total energy: -688.830941 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -688.830941 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -688.830941 (E_RNA) where: Base-Base interactions energy: -476.752 where: short stacking energy: -194.247 Base-Backbone interact. energy: 0.183 local terms energy: -212.261941 where: bonds (distance) C4'-P energy: -34.738 bonds (distance) P-C4' energy: -41.747 flat angles C4'-P-C4' energy: -43.159 flat angles P-C4'-P energy: -33.145 tors. eta vs tors. theta energy: -59.473 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: 3, replica: 7 ===================================== Write number: 400 Temperature: 1.000000 Total energy: -674.122282 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -674.122282 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -674.122282 (E_RNA) where: Base-Base interactions energy: -468.410 where: short stacking energy: -202.089 Base-Backbone interact. energy: -0.324 local terms energy: -205.387905 where: bonds (distance) C4'-P energy: -40.264 bonds (distance) P-C4' energy: -35.066 flat angles C4'-P-C4' energy: -45.431 flat angles P-C4'-P energy: -22.711 tors. eta vs tors. theta energy: -61.915 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 400 Temperature: 1.050000 Total energy: -611.717948 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.717948 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.717948 (E_RNA) where: Base-Base interactions energy: -413.175 where: short stacking energy: -172.481 Base-Backbone interact. energy: -0.695 local terms energy: -197.848279 where: bonds (distance) C4'-P energy: -40.847 bonds (distance) P-C4' energy: -37.914 flat angles C4'-P-C4' energy: -36.881 flat angles P-C4'-P energy: -25.821 tors. eta vs tors. theta energy: -56.385 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: 8 ===================================== Write number: 400 Temperature: 1.100000 Total energy: -573.841740 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.841740 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.841740 (E_RNA) where: Base-Base interactions energy: -406.171 where: short stacking energy: -173.017 Base-Backbone interact. energy: -0.546 local terms energy: -167.125711 where: bonds (distance) C4'-P energy: -33.730 bonds (distance) P-C4' energy: -42.846 flat angles C4'-P-C4' energy: -45.688 flat angles P-C4'-P energy: -18.115 tors. eta vs tors. theta energy: -26.747 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 400 Temperature: 1.150000 Total energy: -492.952377 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -492.952377 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -492.952377 (E_RNA) where: Base-Base interactions energy: -349.369 where: short stacking energy: -136.562 Base-Backbone interact. energy: -1.037 local terms energy: -142.546877 where: bonds (distance) C4'-P energy: -35.193 bonds (distance) P-C4' energy: -26.430 flat angles C4'-P-C4' energy: -30.528 flat angles P-C4'-P energy: -25.018 tors. eta vs tors. theta energy: -25.377 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: 7, replica: 1 ===================================== Write number: 400 Temperature: 1.200000 Total energy: -539.471224 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.471224 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.471224 (E_RNA) where: Base-Base interactions energy: -365.185 where: short stacking energy: -145.903 Base-Backbone interact. energy: -0.828 local terms energy: -173.458896 where: bonds (distance) C4'-P energy: -30.221 bonds (distance) P-C4' energy: -41.255 flat angles C4'-P-C4' energy: -36.916 flat angles P-C4'-P energy: -23.986 tors. eta vs tors. theta energy: -41.081 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 400 Temperature: 1.250000 Total energy: -384.935924 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -384.935924 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -384.935924 (E_RNA) where: Base-Base interactions energy: -229.278 where: short stacking energy: -121.677 Base-Backbone interact. energy: 1.481 local terms energy: -157.138363 where: bonds (distance) C4'-P energy: -37.302 bonds (distance) P-C4' energy: -37.735 flat angles C4'-P-C4' energy: -31.620 flat angles P-C4'-P energy: -25.688 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: 9, replica: 9 ===================================== Write number: 400 Temperature: 1.300000 Total energy: -296.679818 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -296.679818 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -296.679818 (E_RNA) where: Base-Base interactions energy: -156.386 where: short stacking energy: -85.367 Base-Backbone interact. energy: 0.431 local terms energy: -140.724964 where: bonds (distance) C4'-P energy: -33.766 bonds (distance) P-C4' energy: -40.059 flat angles C4'-P-C4' energy: -23.086 flat angles P-C4'-P energy: -28.531 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: 10, replica: 10 ===================================== Write number: 400 Temperature: 1.350000 Total energy: -295.966783 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -295.966783 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -295.966783 (E_RNA) where: Base-Base interactions energy: -168.862 where: short stacking energy: -85.697 Base-Backbone interact. energy: 1.211 local terms energy: -128.315613 where: bonds (distance) C4'-P energy: -38.022 bonds (distance) P-C4' energy: -36.875 flat angles C4'-P-C4' energy: -24.147 flat angles P-C4'-P energy: -20.581 tors. eta vs tors. theta energy: -8.690 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 401 Temperature: 0.900000 Total energy: -692.147319 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -692.147319 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -692.147319 (E_RNA) where: Base-Base interactions energy: -465.233 where: short stacking energy: -191.900 Base-Backbone interact. energy: -0.796 local terms energy: -226.117607 where: bonds (distance) C4'-P energy: -44.059 bonds (distance) P-C4' energy: -45.594 flat angles C4'-P-C4' energy: -49.634 flat angles P-C4'-P energy: -26.737 tors. eta vs tors. theta energy: -60.094 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 401 Temperature: 0.950000 Total energy: -686.075701 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -686.075701 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -686.075701 (E_RNA) where: Base-Base interactions energy: -463.877 where: short stacking energy: -202.710 Base-Backbone interact. energy: -0.082 local terms energy: -222.117199 where: bonds (distance) C4'-P energy: -44.939 bonds (distance) P-C4' energy: -39.691 flat angles C4'-P-C4' energy: -45.082 flat angles P-C4'-P energy: -32.465 tors. eta vs tors. theta energy: -59.941 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: 4 ===================================== Write number: 401 Temperature: 1.000000 Total energy: -675.787626 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -675.787626 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -675.787626 (E_RNA) where: Base-Base interactions energy: -459.534 where: short stacking energy: -195.610 Base-Backbone interact. energy: -1.017 local terms energy: -215.237007 where: bonds (distance) C4'-P energy: -35.341 bonds (distance) P-C4' energy: -41.451 flat angles C4'-P-C4' energy: -41.478 flat angles P-C4'-P energy: -37.794 tors. eta vs tors. theta energy: -59.173 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: 4, replica: 2 ===================================== Write number: 401 Temperature: 1.050000 Total energy: -602.397812 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.397812 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.397812 (E_RNA) where: Base-Base interactions energy: -401.985 where: short stacking energy: -190.106 Base-Backbone interact. energy: 1.424 local terms energy: -201.837000 where: bonds (distance) C4'-P energy: -35.298 bonds (distance) P-C4' energy: -42.187 flat angles C4'-P-C4' energy: -39.839 flat angles P-C4'-P energy: -27.477 tors. eta vs tors. theta energy: -57.037 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: 8 ===================================== Write number: 401 Temperature: 1.100000 Total energy: -553.122765 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.122765 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.122765 (E_RNA) where: Base-Base interactions energy: -398.955 where: short stacking energy: -150.706 Base-Backbone interact. energy: 1.334 local terms energy: -155.501726 where: bonds (distance) C4'-P energy: -24.864 bonds (distance) P-C4' energy: -40.183 flat angles C4'-P-C4' energy: -37.701 flat angles P-C4'-P energy: -29.525 tors. eta vs tors. theta energy: -23.228 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 401 Temperature: 1.150000 Total energy: -484.660341 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -484.660341 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -484.660341 (E_RNA) where: Base-Base interactions energy: -334.217 where: short stacking energy: -138.479 Base-Backbone interact. energy: -0.739 local terms energy: -149.703987 where: bonds (distance) C4'-P energy: -33.235 bonds (distance) P-C4' energy: -37.233 flat angles C4'-P-C4' energy: -35.779 flat angles P-C4'-P energy: -16.516 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: 7, replica: 1 ===================================== Write number: 401 Temperature: 1.200000 Total energy: -483.347663 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -483.347663 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -483.347663 (E_RNA) where: Base-Base interactions energy: -330.167 where: short stacking energy: -142.261 Base-Backbone interact. energy: -0.794 local terms energy: -152.387291 where: bonds (distance) C4'-P energy: -26.255 bonds (distance) P-C4' energy: -32.493 flat angles C4'-P-C4' energy: -37.686 flat angles P-C4'-P energy: -22.759 tors. eta vs tors. theta energy: -33.195 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 401 Temperature: 1.250000 Total energy: -409.963971 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -409.963971 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -409.963971 (E_RNA) where: Base-Base interactions energy: -254.480 where: short stacking energy: -112.302 Base-Backbone interact. energy: -1.682 local terms energy: -153.801682 where: bonds (distance) C4'-P energy: -39.581 bonds (distance) P-C4' energy: -36.953 flat angles C4'-P-C4' energy: -37.339 flat angles P-C4'-P energy: -18.380 tors. eta vs tors. theta energy: -21.548 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: 9 ===================================== Write number: 401 Temperature: 1.300000 Total energy: -270.686536 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -270.686536 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -270.686536 (E_RNA) where: Base-Base interactions energy: -153.149 where: short stacking energy: -81.134 Base-Backbone interact. energy: 1.961 local terms energy: -119.499132 where: bonds (distance) C4'-P energy: -34.294 bonds (distance) P-C4' energy: -36.110 flat angles C4'-P-C4' energy: -30.450 flat angles P-C4'-P energy: -12.722 tors. eta vs tors. theta energy: -5.923 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 401 Temperature: 1.350000 Total energy: -299.396416 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -299.396416 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -299.396416 (E_RNA) where: Base-Base interactions energy: -161.410 where: short stacking energy: -100.708 Base-Backbone interact. energy: 0.445 local terms energy: -138.431995 where: bonds (distance) C4'-P energy: -28.630 bonds (distance) P-C4' energy: -37.246 flat angles C4'-P-C4' energy: -37.307 flat angles P-C4'-P energy: -19.060 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: 1, replica: 7 ===================================== Write number: 402 Temperature: 0.900000 Total energy: -703.975308 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -703.975308 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -703.975308 (E_RNA) where: Base-Base interactions energy: -475.649 where: short stacking energy: -201.490 Base-Backbone interact. energy: -0.899 local terms energy: -227.427406 where: bonds (distance) C4'-P energy: -38.948 bonds (distance) P-C4' energy: -40.230 flat angles C4'-P-C4' energy: -51.108 flat angles P-C4'-P energy: -30.936 tors. eta vs tors. theta energy: -66.205 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: 402 Temperature: 0.950000 Total energy: -673.510971 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -673.510971 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -673.510971 (E_RNA) where: Base-Base interactions energy: -456.894 where: short stacking energy: -195.865 Base-Backbone interact. energy: -2.179 local terms energy: -214.438653 where: bonds (distance) C4'-P energy: -33.223 bonds (distance) P-C4' energy: -43.150 flat angles C4'-P-C4' energy: -44.535 flat angles P-C4'-P energy: -31.375 tors. eta vs tors. theta energy: -62.156 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: 4 ===================================== Write number: 402 Temperature: 1.000000 Total energy: -680.223871 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -680.223871 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -680.223871 (E_RNA) where: Base-Base interactions energy: -473.145 where: short stacking energy: -190.754 Base-Backbone interact. energy: -0.665 local terms energy: -206.413343 where: bonds (distance) C4'-P energy: -46.606 bonds (distance) P-C4' energy: -43.823 flat angles C4'-P-C4' energy: -35.734 flat angles P-C4'-P energy: -23.794 tors. eta vs tors. theta energy: -56.456 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 402 Temperature: 1.050000 Total energy: -603.979700 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.979700 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.979700 (E_RNA) where: Base-Base interactions energy: -405.153 where: short stacking energy: -182.132 Base-Backbone interact. energy: -0.712 local terms energy: -198.115041 where: bonds (distance) C4'-P energy: -40.780 bonds (distance) P-C4' energy: -35.221 flat angles C4'-P-C4' energy: -40.009 flat angles P-C4'-P energy: -27.741 tors. eta vs tors. theta energy: -54.364 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: 6 ===================================== Write number: 402 Temperature: 1.100000 Total energy: -529.149707 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.149707 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.149707 (E_RNA) where: Base-Base interactions energy: -361.154 where: short stacking energy: -153.578 Base-Backbone interact. energy: 0.187 local terms energy: -168.182335 where: bonds (distance) C4'-P energy: -30.211 bonds (distance) P-C4' energy: -36.844 flat angles C4'-P-C4' energy: -41.926 flat angles P-C4'-P energy: -23.054 tors. eta vs tors. theta energy: -36.148 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: 8 ===================================== Write number: 402 Temperature: 1.150000 Total energy: -531.541614 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.541614 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.541614 (E_RNA) where: Base-Base interactions energy: -357.626 where: short stacking energy: -148.095 Base-Backbone interact. energy: -0.282 local terms energy: -173.633840 where: bonds (distance) C4'-P energy: -33.187 bonds (distance) P-C4' energy: -39.341 flat angles C4'-P-C4' energy: -38.343 flat angles P-C4'-P energy: -23.842 tors. eta vs tors. theta energy: -38.921 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 402 Temperature: 1.200000 Total energy: -423.469686 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -423.469686 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -423.469686 (E_RNA) where: Base-Base interactions energy: -261.392 where: short stacking energy: -131.406 Base-Backbone interact. energy: -0.835 local terms energy: -161.242307 where: bonds (distance) C4'-P energy: -30.759 bonds (distance) P-C4' energy: -34.912 flat angles C4'-P-C4' energy: -40.136 flat angles P-C4'-P energy: -24.359 tors. eta vs tors. theta energy: -31.077 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: 1 ===================================== Write number: 402 Temperature: 1.250000 Total energy: -524.189484 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.189484 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.189484 (E_RNA) where: Base-Base interactions energy: -354.926 where: short stacking energy: -149.653 Base-Backbone interact. energy: 0.112 local terms energy: -169.375223 where: bonds (distance) C4'-P energy: -45.184 bonds (distance) P-C4' energy: -34.727 flat angles C4'-P-C4' energy: -34.972 flat angles P-C4'-P energy: -13.892 tors. eta vs tors. theta energy: -40.601 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 402 Temperature: 1.300000 Total energy: -322.169631 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -322.169631 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -322.169631 (E_RNA) where: Base-Base interactions energy: -172.496 where: short stacking energy: -86.074 Base-Backbone interact. energy: -2.330 local terms energy: -147.343343 where: bonds (distance) C4'-P energy: -33.371 bonds (distance) P-C4' energy: -41.212 flat angles C4'-P-C4' energy: -37.703 flat angles P-C4'-P energy: -28.408 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: 9 ===================================== Write number: 402 Temperature: 1.350000 Total energy: -282.419233 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -282.419233 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -282.419233 (E_RNA) where: Base-Base interactions energy: -168.378 where: short stacking energy: -78.201 Base-Backbone interact. energy: -1.364 local terms energy: -112.677445 where: bonds (distance) C4'-P energy: -30.745 bonds (distance) P-C4' energy: -28.505 flat angles C4'-P-C4' energy: -30.902 flat angles P-C4'-P energy: -24.858 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: 7 ===================================== Write number: 403 Temperature: 0.900000 Total energy: -699.189230 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -699.189230 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -699.189230 (E_RNA) where: Base-Base interactions energy: -470.444 where: short stacking energy: -204.896 Base-Backbone interact. energy: -0.532 local terms energy: -228.212839 where: bonds (distance) C4'-P energy: -41.468 bonds (distance) P-C4' energy: -40.777 flat angles C4'-P-C4' energy: -43.797 flat angles P-C4'-P energy: -34.999 tors. eta vs tors. theta energy: -67.172 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: 2, replica: 4 ===================================== Write number: 403 Temperature: 0.950000 Total energy: -682.911231 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -682.911231 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -682.911231 (E_RNA) where: Base-Base interactions energy: -472.052 where: short stacking energy: -199.016 Base-Backbone interact. energy: -0.378 local terms energy: -210.481604 where: bonds (distance) C4'-P energy: -35.661 bonds (distance) P-C4' energy: -40.424 flat angles C4'-P-C4' energy: -47.361 flat angles P-C4'-P energy: -31.772 tors. eta vs tors. theta energy: -55.264 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 403 Temperature: 1.000000 Total energy: -674.662003 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -674.662003 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -674.662003 (E_RNA) where: Base-Base interactions energy: -455.125 where: short stacking energy: -194.700 Base-Backbone interact. energy: -0.058 local terms energy: -219.479252 where: bonds (distance) C4'-P energy: -32.754 bonds (distance) P-C4' energy: -41.912 flat angles C4'-P-C4' energy: -48.908 flat angles P-C4'-P energy: -32.536 tors. eta vs tors. theta energy: -63.369 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: 4, replica: 2 ===================================== Write number: 403 Temperature: 1.050000 Total energy: -599.868004 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.868004 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.868004 (E_RNA) where: Base-Base interactions energy: -386.735 where: short stacking energy: -178.380 Base-Backbone interact. energy: -0.216 local terms energy: -212.917076 where: bonds (distance) C4'-P energy: -36.539 bonds (distance) P-C4' energy: -43.293 flat angles C4'-P-C4' energy: -39.324 flat angles P-C4'-P energy: -32.934 tors. eta vs tors. theta energy: -60.827 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: 6 ===================================== Write number: 403 Temperature: 1.100000 Total energy: -507.771451 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -507.771451 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.771451 (E_RNA) where: Base-Base interactions energy: -328.999 where: short stacking energy: -149.280 Base-Backbone interact. energy: 0.385 local terms energy: -179.156766 where: bonds (distance) C4'-P energy: -34.795 bonds (distance) P-C4' energy: -39.898 flat angles C4'-P-C4' energy: -41.867 flat angles P-C4'-P energy: -24.513 tors. eta vs tors. theta energy: -38.084 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 403 Temperature: 1.150000 Total energy: -551.704704 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.704704 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.704704 (E_RNA) where: Base-Base interactions energy: -381.693 where: short stacking energy: -156.680 Base-Backbone interact. energy: 0.649 local terms energy: -170.660178 where: bonds (distance) C4'-P energy: -27.770 bonds (distance) P-C4' energy: -40.215 flat angles C4'-P-C4' energy: -36.371 flat angles P-C4'-P energy: -22.656 tors. eta vs tors. theta energy: -43.649 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: 7, replica: 5 ===================================== Write number: 403 Temperature: 1.200000 Total energy: -412.970644 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -412.970644 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -412.970644 (E_RNA) where: Base-Base interactions energy: -239.334 where: short stacking energy: -127.304 Base-Backbone interact. energy: 1.409 local terms energy: -175.045958 where: bonds (distance) C4'-P energy: -36.823 bonds (distance) P-C4' energy: -42.988 flat angles C4'-P-C4' energy: -44.785 flat angles P-C4'-P energy: -20.696 tors. eta vs tors. theta energy: -29.754 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: 403 Temperature: 1.250000 Total energy: -543.641990 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.641990 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.641990 (E_RNA) where: Base-Base interactions energy: -360.963 where: short stacking energy: -156.685 Base-Backbone interact. energy: 0.287 local terms energy: -182.965287 where: bonds (distance) C4'-P energy: -35.852 bonds (distance) P-C4' energy: -30.707 flat angles C4'-P-C4' energy: -38.002 flat angles P-C4'-P energy: -29.176 tors. eta vs tors. theta energy: -49.228 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 403 Temperature: 1.300000 Total energy: -271.587096 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -271.587096 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -271.587096 (E_RNA) where: Base-Base interactions energy: -136.994 where: short stacking energy: -77.001 Base-Backbone interact. energy: -0.622 local terms energy: -133.971523 where: bonds (distance) C4'-P energy: -34.889 bonds (distance) P-C4' energy: -36.579 flat angles C4'-P-C4' energy: -35.630 flat angles P-C4'-P energy: -16.738 tors. eta vs tors. theta energy: -10.136 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: 10, replica: 9 ===================================== Write number: 403 Temperature: 1.350000 Total energy: -256.845934 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -256.845934 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -256.845934 (E_RNA) where: Base-Base interactions energy: -146.249 where: short stacking energy: -76.530 Base-Backbone interact. energy: -0.230 local terms energy: -110.366794 where: bonds (distance) C4'-P energy: -30.867 bonds (distance) P-C4' energy: -33.107 flat angles C4'-P-C4' energy: -23.743 flat angles P-C4'-P energy: -11.675 tors. eta vs tors. theta energy: -10.975 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 404 Temperature: 0.900000 Total energy: -711.187862 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -711.187862 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -711.187862 (E_RNA) where: Base-Base interactions energy: -493.844 where: short stacking energy: -207.235 Base-Backbone interact. energy: -0.515 local terms energy: -216.829057 where: bonds (distance) C4'-P energy: -38.405 bonds (distance) P-C4' energy: -40.909 flat angles C4'-P-C4' energy: -51.539 flat angles P-C4'-P energy: -29.867 tors. eta vs tors. theta energy: -56.110 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: 7 ===================================== Write number: 404 Temperature: 0.950000 Total energy: -676.113426 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -676.113426 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -676.113426 (E_RNA) where: Base-Base interactions energy: -450.391 where: short stacking energy: -204.451 Base-Backbone interact. energy: -0.316 local terms energy: -225.406797 where: bonds (distance) C4'-P energy: -38.536 bonds (distance) P-C4' energy: -37.294 flat angles C4'-P-C4' energy: -47.763 flat angles P-C4'-P energy: -38.419 tors. eta vs tors. theta energy: -63.394 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 404 Temperature: 1.000000 Total energy: -603.488325 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.488325 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.488325 (E_RNA) where: Base-Base interactions energy: -395.798 where: short stacking energy: -180.698 Base-Backbone interact. energy: -0.031 local terms energy: -207.659071 where: bonds (distance) C4'-P energy: -39.615 bonds (distance) P-C4' energy: -36.240 flat angles C4'-P-C4' energy: -38.853 flat angles P-C4'-P energy: -38.712 tors. eta vs tors. theta energy: -54.239 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 404 Temperature: 1.050000 Total energy: -667.223234 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -667.223234 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -667.223234 (E_RNA) where: Base-Base interactions energy: -468.879 where: short stacking energy: -197.500 Base-Backbone interact. energy: -0.863 local terms energy: -197.480634 where: bonds (distance) C4'-P energy: -33.495 bonds (distance) P-C4' energy: -34.838 flat angles C4'-P-C4' energy: -43.343 flat angles P-C4'-P energy: -32.653 tors. eta vs tors. theta energy: -53.152 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: 8 ===================================== Write number: 404 Temperature: 1.100000 Total energy: -571.091173 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.091173 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.091173 (E_RNA) where: Base-Base interactions energy: -377.909 where: short stacking energy: -150.994 Base-Backbone interact. energy: -0.681 local terms energy: -192.500785 where: bonds (distance) C4'-P energy: -31.656 bonds (distance) P-C4' energy: -39.171 flat angles C4'-P-C4' energy: -47.035 flat angles P-C4'-P energy: -33.237 tors. eta vs tors. theta energy: -41.402 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 404 Temperature: 1.150000 Total energy: -544.632932 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.632932 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.632932 (E_RNA) where: Base-Base interactions energy: -365.350 where: short stacking energy: -159.375 Base-Backbone interact. energy: -1.195 local terms energy: -178.087106 where: bonds (distance) C4'-P energy: -34.029 bonds (distance) P-C4' energy: -43.141 flat angles C4'-P-C4' energy: -35.360 flat angles P-C4'-P energy: -17.444 tors. eta vs tors. theta energy: -48.114 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: 404 Temperature: 1.200000 Total energy: -534.065718 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.065718 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.065718 (E_RNA) where: Base-Base interactions energy: -352.737 where: short stacking energy: -153.738 Base-Backbone interact. energy: -1.198 local terms energy: -180.130508 where: bonds (distance) C4'-P energy: -32.862 bonds (distance) P-C4' energy: -36.736 flat angles C4'-P-C4' energy: -41.653 flat angles P-C4'-P energy: -24.710 tors. eta vs tors. theta energy: -44.169 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 404 Temperature: 1.250000 Total energy: -400.008362 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -400.008362 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -400.008362 (E_RNA) where: Base-Base interactions energy: -271.532 where: short stacking energy: -109.769 Base-Backbone interact. energy: 1.029 local terms energy: -129.504663 where: bonds (distance) C4'-P energy: -28.033 bonds (distance) P-C4' energy: -28.059 flat angles C4'-P-C4' energy: -25.779 flat angles P-C4'-P energy: -18.852 tors. eta vs tors. theta energy: -28.783 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: 10 ===================================== Write number: 404 Temperature: 1.300000 Total energy: -319.318418 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -319.318418 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -319.318418 (E_RNA) where: Base-Base interactions energy: -177.151 where: short stacking energy: -87.796 Base-Backbone interact. energy: -0.830 local terms energy: -141.337222 where: bonds (distance) C4'-P energy: -36.024 bonds (distance) P-C4' energy: -39.669 flat angles C4'-P-C4' energy: -38.245 flat angles P-C4'-P energy: -19.098 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: 10, replica: 9 ===================================== Write number: 404 Temperature: 1.350000 Total energy: -258.937825 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -258.937825 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -258.937825 (E_RNA) where: Base-Base interactions energy: -128.390 where: short stacking energy: -64.823 Base-Backbone interact. energy: -0.631 local terms energy: -129.916909 where: bonds (distance) C4'-P energy: -21.394 bonds (distance) P-C4' energy: -35.488 flat angles C4'-P-C4' energy: -42.089 flat angles P-C4'-P energy: -16.120 tors. eta vs tors. theta energy: -14.826 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: 1, replica: 4 ===================================== Write number: 405 Temperature: 0.900000 Total energy: -690.573201 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -690.573201 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -690.573201 (E_RNA) where: Base-Base interactions energy: -478.451 where: short stacking energy: -199.737 Base-Backbone interact. energy: -0.431 local terms energy: -211.691131 where: bonds (distance) C4'-P energy: -40.896 bonds (distance) P-C4' energy: -40.477 flat angles C4'-P-C4' energy: -44.324 flat angles P-C4'-P energy: -27.458 tors. eta vs tors. theta energy: -58.536 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 405 Temperature: 0.950000 Total energy: -674.895393 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -674.895393 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -674.895393 (E_RNA) where: Base-Base interactions energy: -464.692 where: short stacking energy: -201.195 Base-Backbone interact. energy: -0.682 local terms energy: -209.522137 where: bonds (distance) C4'-P energy: -34.851 bonds (distance) P-C4' energy: -43.964 flat angles C4'-P-C4' energy: -42.534 flat angles P-C4'-P energy: -29.127 tors. eta vs tors. theta energy: -59.046 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 405 Temperature: 1.000000 Total energy: -620.468218 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -620.468218 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -620.468218 (E_RNA) where: Base-Base interactions energy: -413.575 where: short stacking energy: -193.154 Base-Backbone interact. energy: -0.048 local terms energy: -206.845333 where: bonds (distance) C4'-P energy: -44.074 bonds (distance) P-C4' energy: -37.321 flat angles C4'-P-C4' energy: -43.774 flat angles P-C4'-P energy: -19.688 tors. eta vs tors. theta energy: -61.988 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: 405 Temperature: 1.050000 Total energy: -658.906836 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -658.906836 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -658.906836 (E_RNA) where: Base-Base interactions energy: -449.872 where: short stacking energy: -199.702 Base-Backbone interact. energy: 0.328 local terms energy: -209.362701 where: bonds (distance) C4'-P energy: -35.647 bonds (distance) P-C4' energy: -43.862 flat angles C4'-P-C4' energy: -41.100 flat angles P-C4'-P energy: -31.500 tors. eta vs tors. theta energy: -57.254 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 405 Temperature: 1.100000 Total energy: -573.691799 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.691799 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.691799 (E_RNA) where: Base-Base interactions energy: -386.719 where: short stacking energy: -144.419 Base-Backbone interact. energy: 1.956 local terms energy: -188.929279 where: bonds (distance) C4'-P energy: -38.005 bonds (distance) P-C4' energy: -42.956 flat angles C4'-P-C4' energy: -38.688 flat angles P-C4'-P energy: -25.633 tors. eta vs tors. theta energy: -43.647 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 405 Temperature: 1.150000 Total energy: -535.660284 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.660284 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.660284 (E_RNA) where: Base-Base interactions energy: -373.083 where: short stacking energy: -156.324 Base-Backbone interact. energy: -0.717 local terms energy: -161.859908 where: bonds (distance) C4'-P energy: -28.032 bonds (distance) P-C4' energy: -34.738 flat angles C4'-P-C4' energy: -30.348 flat angles P-C4'-P energy: -25.281 tors. eta vs tors. theta energy: -43.461 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: 6 ===================================== Write number: 405 Temperature: 1.200000 Total energy: -469.456049 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -469.456049 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -469.456049 (E_RNA) where: Base-Base interactions energy: -316.603 where: short stacking energy: -122.382 Base-Backbone interact. energy: -1.317 local terms energy: -151.536448 where: bonds (distance) C4'-P energy: -34.880 bonds (distance) P-C4' energy: -35.944 flat angles C4'-P-C4' energy: -35.184 flat angles P-C4'-P energy: -19.115 tors. eta vs tors. theta energy: -26.414 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: 5 ===================================== Write number: 405 Temperature: 1.250000 Total energy: -367.331973 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -367.331973 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -367.331973 (E_RNA) where: Base-Base interactions energy: -208.041 where: short stacking energy: -99.794 Base-Backbone interact. energy: 1.030 local terms energy: -160.320623 where: bonds (distance) C4'-P energy: -32.449 bonds (distance) P-C4' energy: -40.297 flat angles C4'-P-C4' energy: -41.667 flat angles P-C4'-P energy: -24.915 tors. eta vs tors. theta energy: -20.993 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 405 Temperature: 1.300000 Total energy: -297.809894 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -297.809894 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -297.809894 (E_RNA) where: Base-Base interactions energy: -163.424 where: short stacking energy: -88.709 Base-Backbone interact. energy: -0.621 local terms energy: -133.765458 where: bonds (distance) C4'-P energy: -30.606 bonds (distance) P-C4' energy: -33.714 flat angles C4'-P-C4' energy: -32.354 flat angles P-C4'-P energy: -27.165 tors. eta vs tors. theta energy: -9.926 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 405 Temperature: 1.350000 Total energy: -279.097638 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -279.097638 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -279.097638 (E_RNA) where: Base-Base interactions energy: -136.117 where: short stacking energy: -84.343 Base-Backbone interact. energy: -2.077 local terms energy: -140.903786 where: bonds (distance) C4'-P energy: -39.576 bonds (distance) P-C4' energy: -34.508 flat angles C4'-P-C4' energy: -39.340 flat angles P-C4'-P energy: -21.112 tors. eta vs tors. theta energy: -6.368 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 406 Temperature: 0.900000 Total energy: -702.418996 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -702.418996 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -702.418996 (E_RNA) where: Base-Base interactions energy: -485.970 where: short stacking energy: -209.906 Base-Backbone interact. energy: -0.093 local terms energy: -216.355610 where: bonds (distance) C4'-P energy: -42.311 bonds (distance) P-C4' energy: -42.324 flat angles C4'-P-C4' energy: -45.273 flat angles P-C4'-P energy: -29.413 tors. eta vs tors. theta energy: -57.034 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 406 Temperature: 0.950000 Total energy: -687.493762 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -687.493762 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -687.493762 (E_RNA) where: Base-Base interactions energy: -467.346 where: short stacking energy: -212.358 Base-Backbone interact. energy: -0.253 local terms energy: -219.894599 where: bonds (distance) C4'-P energy: -37.060 bonds (distance) P-C4' energy: -39.251 flat angles C4'-P-C4' energy: -43.141 flat angles P-C4'-P energy: -36.475 tors. eta vs tors. theta energy: -63.969 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 406 Temperature: 1.000000 Total energy: -666.244196 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -666.244196 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -666.244196 (E_RNA) where: Base-Base interactions energy: -455.068 where: short stacking energy: -196.240 Base-Backbone interact. energy: 1.998 local terms energy: -213.173592 where: bonds (distance) C4'-P energy: -44.556 bonds (distance) P-C4' energy: -36.790 flat angles C4'-P-C4' energy: -42.870 flat angles P-C4'-P energy: -25.498 tors. eta vs tors. theta energy: -63.460 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 406 Temperature: 1.050000 Total energy: -627.713861 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -627.713861 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -627.713861 (E_RNA) where: Base-Base interactions energy: -424.463 where: short stacking energy: -200.340 Base-Backbone interact. energy: -0.493 local terms energy: -202.757454 where: bonds (distance) C4'-P energy: -35.496 bonds (distance) P-C4' energy: -39.352 flat angles C4'-P-C4' energy: -38.317 flat angles P-C4'-P energy: -29.822 tors. eta vs tors. theta energy: -59.769 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 406 Temperature: 1.100000 Total energy: -568.442990 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.442990 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.442990 (E_RNA) where: Base-Base interactions energy: -384.016 where: short stacking energy: -162.542 Base-Backbone interact. energy: -0.323 local terms energy: -184.104087 where: bonds (distance) C4'-P energy: -30.631 bonds (distance) P-C4' energy: -34.644 flat angles C4'-P-C4' energy: -44.982 flat angles P-C4'-P energy: -24.781 tors. eta vs tors. theta energy: -49.066 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 406 Temperature: 1.150000 Total energy: -567.088876 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.088876 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.088876 (E_RNA) where: Base-Base interactions energy: -396.337 where: short stacking energy: -155.134 Base-Backbone interact. energy: 0.032 local terms energy: -170.783497 where: bonds (distance) C4'-P energy: -29.924 bonds (distance) P-C4' energy: -35.376 flat angles C4'-P-C4' energy: -42.037 flat angles P-C4'-P energy: -30.247 tors. eta vs tors. theta energy: -33.199 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 406 Temperature: 1.200000 Total energy: -506.407744 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -506.407744 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.407744 (E_RNA) where: Base-Base interactions energy: -343.597 where: short stacking energy: -136.477 Base-Backbone interact. energy: -0.617 local terms energy: -162.193825 where: bonds (distance) C4'-P energy: -37.795 bonds (distance) P-C4' energy: -37.478 flat angles C4'-P-C4' energy: -33.935 flat angles P-C4'-P energy: -17.694 tors. eta vs tors. theta energy: -35.291 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 406 Temperature: 1.250000 Total energy: -361.472028 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -361.472028 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -361.472028 (E_RNA) where: Base-Base interactions energy: -201.467 where: short stacking energy: -101.769 Base-Backbone interact. energy: -0.630 local terms energy: -159.374147 where: bonds (distance) C4'-P energy: -38.425 bonds (distance) P-C4' energy: -39.698 flat angles C4'-P-C4' energy: -35.784 flat angles P-C4'-P energy: -26.974 tors. eta vs tors. theta energy: -18.493 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: 9, replica: 10 ===================================== Write number: 406 Temperature: 1.300000 Total energy: -267.733853 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -267.733853 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -267.733853 (E_RNA) where: Base-Base interactions energy: -131.415 where: short stacking energy: -66.581 Base-Backbone interact. energy: 1.076 local terms energy: -137.395325 where: bonds (distance) C4'-P energy: -42.773 bonds (distance) P-C4' energy: -35.822 flat angles C4'-P-C4' energy: -33.413 flat angles P-C4'-P energy: -20.390 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: 10, replica: 9 ===================================== Write number: 406 Temperature: 1.350000 Total energy: -260.401922 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -260.401922 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -260.401922 (E_RNA) where: Base-Base interactions energy: -141.473 where: short stacking energy: -77.372 Base-Backbone interact. energy: -1.130 local terms energy: -117.798512 where: bonds (distance) C4'-P energy: -35.524 bonds (distance) P-C4' energy: -30.570 flat angles C4'-P-C4' energy: -27.137 flat angles P-C4'-P energy: -20.631 tors. eta vs tors. theta energy: -3.936 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: 4 ===================================== Write number: 407 Temperature: 0.900000 Total energy: -698.454082 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -698.454082 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -698.454082 (E_RNA) where: Base-Base interactions energy: -481.026 where: short stacking energy: -201.574 Base-Backbone interact. energy: -0.357 local terms energy: -217.070717 where: bonds (distance) C4'-P energy: -40.187 bonds (distance) P-C4' energy: -41.218 flat angles C4'-P-C4' energy: -47.571 flat angles P-C4'-P energy: -32.247 tors. eta vs tors. theta energy: -55.847 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: 3 ===================================== Write number: 407 Temperature: 0.950000 Total energy: -678.955768 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -678.955768 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -678.955768 (E_RNA) where: Base-Base interactions energy: -467.829 where: short stacking energy: -199.974 Base-Backbone interact. energy: -2.257 local terms energy: -208.870231 where: bonds (distance) C4'-P energy: -33.900 bonds (distance) P-C4' energy: -37.324 flat angles C4'-P-C4' energy: -39.720 flat angles P-C4'-P energy: -35.347 tors. eta vs tors. theta energy: -62.578 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 407 Temperature: 1.000000 Total energy: -683.520516 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -683.520516 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -683.520516 (E_RNA) where: Base-Base interactions energy: -462.050 where: short stacking energy: -213.183 Base-Backbone interact. energy: -0.386 local terms energy: -221.084383 where: bonds (distance) C4'-P energy: -41.715 bonds (distance) P-C4' energy: -40.979 flat angles C4'-P-C4' energy: -44.430 flat angles P-C4'-P energy: -29.905 tors. eta vs tors. theta energy: -64.054 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: 2 ===================================== Write number: 407 Temperature: 1.050000 Total energy: -611.773198 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.773198 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.773198 (E_RNA) where: Base-Base interactions energy: -395.807 where: short stacking energy: -179.326 Base-Backbone interact. energy: -0.418 local terms energy: -215.548425 where: bonds (distance) C4'-P energy: -36.733 bonds (distance) P-C4' energy: -40.501 flat angles C4'-P-C4' energy: -44.026 flat angles P-C4'-P energy: -30.468 tors. eta vs tors. theta energy: -63.821 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: 1 ===================================== Write number: 407 Temperature: 1.100000 Total energy: -589.447058 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.447058 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.447058 (E_RNA) where: Base-Base interactions energy: -390.355 where: short stacking energy: -169.290 Base-Backbone interact. energy: 1.573 local terms energy: -200.665244 where: bonds (distance) C4'-P energy: -35.915 bonds (distance) P-C4' energy: -41.316 flat angles C4'-P-C4' energy: -43.853 flat angles P-C4'-P energy: -33.942 tors. eta vs tors. theta energy: -45.640 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 407 Temperature: 1.150000 Total energy: -527.275029 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.275029 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.275029 (E_RNA) where: Base-Base interactions energy: -355.694 where: short stacking energy: -149.240 Base-Backbone interact. energy: 0.965 local terms energy: -172.546827 where: bonds (distance) C4'-P energy: -30.654 bonds (distance) P-C4' energy: -40.270 flat angles C4'-P-C4' energy: -38.901 flat angles P-C4'-P energy: -23.665 tors. eta vs tors. theta energy: -39.057 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 407 Temperature: 1.200000 Total energy: -542.331918 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.331918 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.331918 (E_RNA) where: Base-Base interactions energy: -364.890 where: short stacking energy: -148.621 Base-Backbone interact. energy: 0.113 local terms energy: -177.554108 where: bonds (distance) C4'-P energy: -36.315 bonds (distance) P-C4' energy: -32.716 flat angles C4'-P-C4' energy: -43.325 flat angles P-C4'-P energy: -21.210 tors. eta vs tors. theta energy: -43.989 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 407 Temperature: 1.250000 Total energy: -350.354550 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -350.354550 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -350.354550 (E_RNA) where: Base-Base interactions energy: -220.868 where: short stacking energy: -102.018 Base-Backbone interact. energy: -1.353 local terms energy: -128.133909 where: bonds (distance) C4'-P energy: -23.501 bonds (distance) P-C4' energy: -39.302 flat angles C4'-P-C4' energy: -30.430 flat angles P-C4'-P energy: -19.537 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: 9, replica: 10 ===================================== Write number: 407 Temperature: 1.300000 Total energy: -292.086663 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -292.086663 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -292.086663 (E_RNA) where: Base-Base interactions energy: -152.177 where: short stacking energy: -81.396 Base-Backbone interact. energy: 3.554 local terms energy: -143.464057 where: bonds (distance) C4'-P energy: -35.913 bonds (distance) P-C4' energy: -34.653 flat angles C4'-P-C4' energy: -37.671 flat angles P-C4'-P energy: -22.215 tors. eta vs tors. theta energy: -13.013 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: 9 ===================================== Write number: 407 Temperature: 1.350000 Total energy: -297.667172 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -297.667172 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -297.667172 (E_RNA) where: Base-Base interactions energy: -170.458 where: short stacking energy: -83.689 Base-Backbone interact. energy: -0.700 local terms energy: -126.508905 where: bonds (distance) C4'-P energy: -37.886 bonds (distance) P-C4' energy: -33.374 flat angles C4'-P-C4' energy: -28.711 flat angles P-C4'-P energy: -23.785 tors. eta vs tors. theta energy: -2.754 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: 4 ===================================== Write number: 408 Temperature: 0.900000 Total energy: -702.540470 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -702.540470 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -702.540470 (E_RNA) where: Base-Base interactions energy: -480.306 where: short stacking energy: -202.353 Base-Backbone interact. energy: -0.726 local terms energy: -221.508074 where: bonds (distance) C4'-P energy: -39.903 bonds (distance) P-C4' energy: -44.279 flat angles C4'-P-C4' energy: -47.790 flat angles P-C4'-P energy: -30.115 tors. eta vs tors. theta energy: -59.421 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: 3 ===================================== Write number: 408 Temperature: 0.950000 Total energy: -679.338806 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -679.338806 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -679.338806 (E_RNA) where: Base-Base interactions energy: -457.603 where: short stacking energy: -187.450 Base-Backbone interact. energy: -0.010 local terms energy: -221.725664 where: bonds (distance) C4'-P energy: -44.383 bonds (distance) P-C4' energy: -43.836 flat angles C4'-P-C4' energy: -47.148 flat angles P-C4'-P energy: -30.355 tors. eta vs tors. theta energy: -56.003 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 408 Temperature: 1.000000 Total energy: -680.236536 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -680.236536 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -680.236536 (E_RNA) where: Base-Base interactions energy: -463.898 where: short stacking energy: -195.593 Base-Backbone interact. energy: -0.177 local terms energy: -216.160800 where: bonds (distance) C4'-P energy: -39.830 bonds (distance) P-C4' energy: -39.993 flat angles C4'-P-C4' energy: -49.335 flat angles P-C4'-P energy: -27.252 tors. eta vs tors. theta energy: -59.751 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: 4, replica: 2 ===================================== Write number: 408 Temperature: 1.050000 Total energy: -607.393566 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.393566 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.393566 (E_RNA) where: Base-Base interactions energy: -403.677 where: short stacking energy: -182.573 Base-Backbone interact. energy: -0.770 local terms energy: -202.947161 where: bonds (distance) C4'-P energy: -35.471 bonds (distance) P-C4' energy: -32.573 flat angles C4'-P-C4' energy: -44.703 flat angles P-C4'-P energy: -29.400 tors. eta vs tors. theta energy: -60.799 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 408 Temperature: 1.100000 Total energy: -554.523347 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.523347 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.523347 (E_RNA) where: Base-Base interactions energy: -376.883 where: short stacking energy: -162.784 Base-Backbone interact. energy: -0.268 local terms energy: -177.371854 where: bonds (distance) C4'-P energy: -24.289 bonds (distance) P-C4' energy: -38.321 flat angles C4'-P-C4' energy: -41.618 flat angles P-C4'-P energy: -34.036 tors. eta vs tors. theta energy: -39.108 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 408 Temperature: 1.150000 Total energy: -513.969079 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.969079 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.969079 (E_RNA) where: Base-Base interactions energy: -340.268 where: short stacking energy: -151.005 Base-Backbone interact. energy: 1.235 local terms energy: -174.936061 where: bonds (distance) C4'-P energy: -27.177 bonds (distance) P-C4' energy: -43.785 flat angles C4'-P-C4' energy: -42.880 flat angles P-C4'-P energy: -25.084 tors. eta vs tors. theta energy: -36.011 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 408 Temperature: 1.200000 Total energy: -528.131389 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.131389 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.131389 (E_RNA) where: Base-Base interactions energy: -368.460 where: short stacking energy: -131.934 Base-Backbone interact. energy: -1.154 local terms energy: -158.517258 where: bonds (distance) C4'-P energy: -32.263 bonds (distance) P-C4' energy: -40.097 flat angles C4'-P-C4' energy: -34.572 flat angles P-C4'-P energy: -24.056 tors. eta vs tors. theta energy: -27.529 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 408 Temperature: 1.250000 Total energy: -363.250476 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -363.250476 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -363.250476 (E_RNA) where: Base-Base interactions energy: -209.116 where: short stacking energy: -97.537 Base-Backbone interact. energy: -0.341 local terms energy: -153.794327 where: bonds (distance) C4'-P energy: -39.298 bonds (distance) P-C4' energy: -36.670 flat angles C4'-P-C4' energy: -38.182 flat angles P-C4'-P energy: -18.577 tors. eta vs tors. theta energy: -21.067 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: 9, replica: 9 ===================================== Write number: 408 Temperature: 1.300000 Total energy: -352.789146 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -352.789146 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -352.789146 (E_RNA) where: Base-Base interactions energy: -217.085 where: short stacking energy: -100.579 Base-Backbone interact. energy: 0.166 local terms energy: -135.870364 where: bonds (distance) C4'-P energy: -30.858 bonds (distance) P-C4' energy: -36.796 flat angles C4'-P-C4' energy: -30.997 flat angles P-C4'-P energy: -19.447 tors. eta vs tors. theta energy: -17.771 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 408 Temperature: 1.350000 Total energy: -218.490534 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -218.490534 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -218.490534 (E_RNA) where: Base-Base interactions energy: -108.423 where: short stacking energy: -71.497 Base-Backbone interact. energy: 0.593 local terms energy: -110.660818 where: bonds (distance) C4'-P energy: -40.219 bonds (distance) P-C4' energy: -30.316 flat angles C4'-P-C4' energy: -30.795 flat angles P-C4'-P energy: -9.951 tors. eta vs tors. theta energy: 0.620 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: 4 ===================================== Write number: 409 Temperature: 0.900000 Total energy: -696.239132 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -696.239132 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -696.239132 (E_RNA) where: Base-Base interactions energy: -475.399 where: short stacking energy: -184.709 Base-Backbone interact. energy: -1.031 local terms energy: -219.808807 where: bonds (distance) C4'-P energy: -41.254 bonds (distance) P-C4' energy: -46.358 flat angles C4'-P-C4' energy: -39.093 flat angles P-C4'-P energy: -33.070 tors. eta vs tors. theta energy: -60.034 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 409 Temperature: 0.950000 Total energy: -678.034531 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -678.034531 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -678.034531 (E_RNA) where: Base-Base interactions energy: -466.250 where: short stacking energy: -197.310 Base-Backbone interact. energy: 0.417 local terms energy: -212.201224 where: bonds (distance) C4'-P energy: -34.352 bonds (distance) P-C4' energy: -45.862 flat angles C4'-P-C4' energy: -43.643 flat angles P-C4'-P energy: -27.835 tors. eta vs tors. theta energy: -60.510 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: 3, replica: 7 ===================================== Write number: 409 Temperature: 1.000000 Total energy: -672.048774 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -672.048774 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -672.048774 (E_RNA) where: Base-Base interactions energy: -461.382 where: short stacking energy: -202.371 Base-Backbone interact. energy: -0.063 local terms energy: -210.604491 where: bonds (distance) C4'-P energy: -37.133 bonds (distance) P-C4' energy: -31.994 flat angles C4'-P-C4' energy: -50.300 flat angles P-C4'-P energy: -33.181 tors. eta vs tors. theta energy: -57.996 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 409 Temperature: 1.050000 Total energy: -598.447427 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.447427 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.447427 (E_RNA) where: Base-Base interactions energy: -393.873 where: short stacking energy: -182.323 Base-Backbone interact. energy: -0.158 local terms energy: -204.416880 where: bonds (distance) C4'-P energy: -35.911 bonds (distance) P-C4' energy: -34.401 flat angles C4'-P-C4' energy: -42.501 flat angles P-C4'-P energy: -28.093 tors. eta vs tors. theta energy: -63.511 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 409 Temperature: 1.100000 Total energy: -496.581314 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -496.581314 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -496.581314 (E_RNA) where: Base-Base interactions energy: -324.209 where: short stacking energy: -147.881 Base-Backbone interact. energy: 1.252 local terms energy: -173.624722 where: bonds (distance) C4'-P energy: -34.226 bonds (distance) P-C4' energy: -43.732 flat angles C4'-P-C4' energy: -36.230 flat angles P-C4'-P energy: -23.854 tors. eta vs tors. theta energy: -35.582 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: 6 ===================================== Write number: 409 Temperature: 1.150000 Total energy: -513.670897 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.670897 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.670897 (E_RNA) where: Base-Base interactions energy: -346.113 where: short stacking energy: -152.047 Base-Backbone interact. energy: 0.556 local terms energy: -168.113265 where: bonds (distance) C4'-P energy: -34.869 bonds (distance) P-C4' energy: -33.815 flat angles C4'-P-C4' energy: -33.206 flat angles P-C4'-P energy: -29.594 tors. eta vs tors. theta energy: -36.628 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: 8 ===================================== Write number: 409 Temperature: 1.200000 Total energy: -515.775988 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.775988 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.775988 (E_RNA) where: Base-Base interactions energy: -363.348 where: short stacking energy: -157.998 Base-Backbone interact. energy: -0.360 local terms energy: -152.067525 where: bonds (distance) C4'-P energy: -18.174 bonds (distance) P-C4' energy: -33.059 flat angles C4'-P-C4' energy: -36.740 flat angles P-C4'-P energy: -26.763 tors. eta vs tors. theta energy: -37.332 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: 9 ===================================== Write number: 409 Temperature: 1.250000 Total energy: -355.793614 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -355.793614 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -355.793614 (E_RNA) where: Base-Base interactions energy: -223.490 where: short stacking energy: -106.950 Base-Backbone interact. energy: -0.948 local terms energy: -131.355649 where: bonds (distance) C4'-P energy: -37.437 bonds (distance) P-C4' energy: -34.692 flat angles C4'-P-C4' energy: -24.794 flat angles P-C4'-P energy: -21.701 tors. eta vs tors. theta energy: -12.732 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 409 Temperature: 1.300000 Total energy: -360.075385 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -360.075385 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -360.075385 (E_RNA) where: Base-Base interactions energy: -220.010 where: short stacking energy: -113.876 Base-Backbone interact. energy: -1.065 local terms energy: -139.000725 where: bonds (distance) C4'-P energy: -23.054 bonds (distance) P-C4' energy: -39.169 flat angles C4'-P-C4' energy: -32.177 flat angles P-C4'-P energy: -28.389 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: 10, replica: 10 ===================================== Write number: 409 Temperature: 1.350000 Total energy: -186.527706 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -186.527706 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -186.527706 (E_RNA) where: Base-Base interactions energy: -75.068 where: short stacking energy: -58.449 Base-Backbone interact. energy: -0.907 local terms energy: -110.552098 where: bonds (distance) C4'-P energy: -36.014 bonds (distance) P-C4' energy: -33.196 flat angles C4'-P-C4' energy: -33.846 flat angles P-C4'-P energy: -10.710 tors. eta vs tors. theta energy: 3.214 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: 3 ===================================== Write number: 410 Temperature: 0.900000 Total energy: -679.197799 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -679.197799 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -679.197799 (E_RNA) where: Base-Base interactions energy: -459.185 where: short stacking energy: -200.544 Base-Backbone interact. energy: -1.748 local terms energy: -218.265279 where: bonds (distance) C4'-P energy: -37.929 bonds (distance) P-C4' energy: -41.759 flat angles C4'-P-C4' energy: -50.548 flat angles P-C4'-P energy: -26.262 tors. eta vs tors. theta energy: -61.767 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: 410 Temperature: 0.950000 Total energy: -677.333933 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -677.333933 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -677.333933 (E_RNA) where: Base-Base interactions energy: -464.064 where: short stacking energy: -188.880 Base-Backbone interact. energy: -0.456 local terms energy: -212.813745 where: bonds (distance) C4'-P energy: -40.459 bonds (distance) P-C4' energy: -36.393 flat angles C4'-P-C4' energy: -46.987 flat angles P-C4'-P energy: -34.544 tors. eta vs tors. theta energy: -54.430 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: 2 ===================================== Write number: 410 Temperature: 1.000000 Total energy: -623.600944 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -623.600944 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -623.600944 (E_RNA) where: Base-Base interactions energy: -403.460 where: short stacking energy: -179.878 Base-Backbone interact. energy: -0.074 local terms energy: -220.067874 where: bonds (distance) C4'-P energy: -39.179 bonds (distance) P-C4' energy: -47.053 flat angles C4'-P-C4' energy: -40.111 flat angles P-C4'-P energy: -36.294 tors. eta vs tors. theta energy: -57.430 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 410 Temperature: 1.050000 Total energy: -647.937455 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -647.937455 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -647.937455 (E_RNA) where: Base-Base interactions energy: -441.097 where: short stacking energy: -189.712 Base-Backbone interact. energy: -0.186 local terms energy: -206.654883 where: bonds (distance) C4'-P energy: -37.767 bonds (distance) P-C4' energy: -30.122 flat angles C4'-P-C4' energy: -43.514 flat angles P-C4'-P energy: -34.692 tors. eta vs tors. theta energy: -60.559 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 410 Temperature: 1.100000 Total energy: -518.260152 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.260152 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.260152 (E_RNA) where: Base-Base interactions energy: -333.822 where: short stacking energy: -160.289 Base-Backbone interact. energy: -0.285 local terms energy: -184.153184 where: bonds (distance) C4'-P energy: -31.283 bonds (distance) P-C4' energy: -44.723 flat angles C4'-P-C4' energy: -45.315 flat angles P-C4'-P energy: -25.544 tors. eta vs tors. theta energy: -37.289 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: 1 ===================================== Write number: 410 Temperature: 1.150000 Total energy: -490.874385 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -490.874385 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.874385 (E_RNA) where: Base-Base interactions energy: -324.025 where: short stacking energy: -148.589 Base-Backbone interact. energy: -1.466 local terms energy: -165.383798 where: bonds (distance) C4'-P energy: -31.274 bonds (distance) P-C4' energy: -34.816 flat angles C4'-P-C4' energy: -37.261 flat angles P-C4'-P energy: -25.638 tors. eta vs tors. theta energy: -36.395 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: 8 ===================================== Write number: 410 Temperature: 1.200000 Total energy: -520.554607 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.554607 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.554607 (E_RNA) where: Base-Base interactions energy: -356.895 where: short stacking energy: -137.636 Base-Backbone interact. energy: 2.472 local terms energy: -166.131516 where: bonds (distance) C4'-P energy: -31.407 bonds (distance) P-C4' energy: -35.955 flat angles C4'-P-C4' energy: -40.262 flat angles P-C4'-P energy: -26.967 tors. eta vs tors. theta energy: -31.540 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: 9 ===================================== Write number: 410 Temperature: 1.250000 Total energy: -320.534690 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -320.534690 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -320.534690 (E_RNA) where: Base-Base interactions energy: -183.134 where: short stacking energy: -114.902 Base-Backbone interact. energy: -0.083 local terms energy: -137.318315 where: bonds (distance) C4'-P energy: -36.896 bonds (distance) P-C4' energy: -31.711 flat angles C4'-P-C4' energy: -27.959 flat angles P-C4'-P energy: -23.914 tors. eta vs tors. theta energy: -16.838 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: 5 ===================================== Write number: 410 Temperature: 1.300000 Total energy: -367.052049 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -367.052049 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -367.052049 (E_RNA) where: Base-Base interactions energy: -205.178 where: short stacking energy: -94.307 Base-Backbone interact. energy: -0.742 local terms energy: -161.132288 where: bonds (distance) C4'-P energy: -37.805 bonds (distance) P-C4' energy: -36.487 flat angles C4'-P-C4' energy: -39.810 flat angles P-C4'-P energy: -26.416 tors. eta vs tors. theta energy: -20.615 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: 10, replica: 10 ===================================== Write number: 410 Temperature: 1.350000 Total energy: -170.711509 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -170.711509 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -170.711509 (E_RNA) where: Base-Base interactions energy: -68.203 where: short stacking energy: -42.151 Base-Backbone interact. energy: 1.613 local terms energy: -104.121860 where: bonds (distance) C4'-P energy: -30.281 bonds (distance) P-C4' energy: -31.567 flat angles C4'-P-C4' energy: -40.626 flat angles P-C4'-P energy: -12.967 tors. eta vs tors. theta energy: 11.319 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 411 Temperature: 0.900000 Total energy: -695.485406 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -695.485406 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -695.485406 (E_RNA) where: Base-Base interactions energy: -468.842 where: short stacking energy: -192.370 Base-Backbone interact. energy: -1.176 local terms energy: -225.467272 where: bonds (distance) C4'-P energy: -41.302 bonds (distance) P-C4' energy: -46.810 flat angles C4'-P-C4' energy: -52.319 flat angles P-C4'-P energy: -25.396 tors. eta vs tors. theta energy: -59.640 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: 2, replica: 4 ===================================== Write number: 411 Temperature: 0.950000 Total energy: -677.033546 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -677.033546 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -677.033546 (E_RNA) where: Base-Base interactions energy: -461.676 where: short stacking energy: -186.484 Base-Backbone interact. energy: -1.405 local terms energy: -213.952784 where: bonds (distance) C4'-P energy: -44.360 bonds (distance) P-C4' energy: -41.881 flat angles C4'-P-C4' energy: -46.697 flat angles P-C4'-P energy: -27.609 tors. eta vs tors. theta energy: -53.405 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: 3, replica: 2 ===================================== Write number: 411 Temperature: 1.000000 Total energy: -634.685874 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -634.685874 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -634.685874 (E_RNA) where: Base-Base interactions energy: -429.581 where: short stacking energy: -193.208 Base-Backbone interact. energy: 0.667 local terms energy: -205.771740 where: bonds (distance) C4'-P energy: -30.136 bonds (distance) P-C4' energy: -40.613 flat angles C4'-P-C4' energy: -47.877 flat angles P-C4'-P energy: -25.757 tors. eta vs tors. theta energy: -61.387 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 411 Temperature: 1.050000 Total energy: -646.287395 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -646.287395 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -646.287395 (E_RNA) where: Base-Base interactions energy: -435.156 where: short stacking energy: -191.237 Base-Backbone interact. energy: -0.285 local terms energy: -210.845726 where: bonds (distance) C4'-P energy: -39.861 bonds (distance) P-C4' energy: -41.143 flat angles C4'-P-C4' energy: -41.160 flat angles P-C4'-P energy: -33.430 tors. eta vs tors. theta energy: -55.251 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: 6 ===================================== Write number: 411 Temperature: 1.100000 Total energy: -536.127908 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.127908 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.127908 (E_RNA) where: Base-Base interactions energy: -343.870 where: short stacking energy: -157.002 Base-Backbone interact. energy: -1.365 local terms energy: -190.892671 where: bonds (distance) C4'-P energy: -40.488 bonds (distance) P-C4' energy: -39.688 flat angles C4'-P-C4' energy: -37.169 flat angles P-C4'-P energy: -29.177 tors. eta vs tors. theta energy: -44.371 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: 1 ===================================== Write number: 411 Temperature: 1.150000 Total energy: -504.891920 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.891920 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.891920 (E_RNA) where: Base-Base interactions energy: -326.240 where: short stacking energy: -141.586 Base-Backbone interact. energy: -1.540 local terms energy: -177.111863 where: bonds (distance) C4'-P energy: -35.148 bonds (distance) P-C4' energy: -42.629 flat angles C4'-P-C4' energy: -35.900 flat angles P-C4'-P energy: -28.385 tors. eta vs tors. theta energy: -35.049 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 411 Temperature: 1.200000 Total energy: -470.807202 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -470.807202 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -470.807202 (E_RNA) where: Base-Base interactions energy: -321.105 where: short stacking energy: -131.221 Base-Backbone interact. energy: -1.300 local terms energy: -148.402408 where: bonds (distance) C4'-P energy: -31.513 bonds (distance) P-C4' energy: -27.162 flat angles C4'-P-C4' energy: -38.558 flat angles P-C4'-P energy: -27.862 tors. eta vs tors. theta energy: -23.308 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: 8, replica: 5 ===================================== Write number: 411 Temperature: 1.250000 Total energy: -385.133853 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -385.133853 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -385.133853 (E_RNA) where: Base-Base interactions energy: -228.146 where: short stacking energy: -112.574 Base-Backbone interact. energy: 2.630 local terms energy: -159.617153 where: bonds (distance) C4'-P energy: -33.154 bonds (distance) P-C4' energy: -38.990 flat angles C4'-P-C4' energy: -35.444 flat angles P-C4'-P energy: -24.080 tors. eta vs tors. theta energy: -27.949 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: 9 ===================================== Write number: 411 Temperature: 1.300000 Total energy: -304.636410 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -304.636410 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -304.636410 (E_RNA) where: Base-Base interactions energy: -171.359 where: short stacking energy: -91.898 Base-Backbone interact. energy: -1.737 local terms energy: -131.540162 where: bonds (distance) C4'-P energy: -41.056 bonds (distance) P-C4' energy: -33.689 flat angles C4'-P-C4' energy: -32.234 flat angles P-C4'-P energy: -15.016 tors. eta vs tors. theta energy: -9.546 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: 10 ===================================== Write number: 411 Temperature: 1.350000 Total energy: -180.677106 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -180.677106 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -180.677106 (E_RNA) where: Base-Base interactions energy: -74.012 where: short stacking energy: -64.920 Base-Backbone interact. energy: -0.772 local terms energy: -105.892809 where: bonds (distance) C4'-P energy: -28.647 bonds (distance) P-C4' energy: -40.943 flat angles C4'-P-C4' energy: -33.607 flat angles P-C4'-P energy: -3.133 tors. eta vs tors. theta energy: 0.436 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 412 Temperature: 0.900000 Total energy: -693.198345 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -693.198345 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -693.198345 (E_RNA) where: Base-Base interactions energy: -475.883 where: short stacking energy: -198.318 Base-Backbone interact. energy: -0.994 local terms energy: -216.322049 where: bonds (distance) C4'-P energy: -42.321 bonds (distance) P-C4' energy: -42.553 flat angles C4'-P-C4' energy: -41.577 flat angles P-C4'-P energy: -30.988 tors. eta vs tors. theta energy: -58.883 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 412 Temperature: 0.950000 Total energy: -677.498049 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -677.498049 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -677.498049 (E_RNA) where: Base-Base interactions energy: -463.193 where: short stacking energy: -187.830 Base-Backbone interact. energy: 0.490 local terms energy: -214.794428 where: bonds (distance) C4'-P energy: -34.869 bonds (distance) P-C4' energy: -46.381 flat angles C4'-P-C4' energy: -45.650 flat angles P-C4'-P energy: -33.799 tors. eta vs tors. theta energy: -54.095 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 412 Temperature: 1.000000 Total energy: -666.936338 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -666.936338 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -666.936338 (E_RNA) where: Base-Base interactions energy: -463.170 where: short stacking energy: -202.135 Base-Backbone interact. energy: 0.028 local terms energy: -203.794160 where: bonds (distance) C4'-P energy: -37.217 bonds (distance) P-C4' energy: -32.189 flat angles C4'-P-C4' energy: -42.919 flat angles P-C4'-P energy: -24.935 tors. eta vs tors. theta energy: -66.534 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 412 Temperature: 1.050000 Total energy: -630.290315 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -630.290315 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -630.290315 (E_RNA) where: Base-Base interactions energy: -426.359 where: short stacking energy: -189.987 Base-Backbone interact. energy: -0.457 local terms energy: -203.474629 where: bonds (distance) C4'-P energy: -32.950 bonds (distance) P-C4' energy: -37.745 flat angles C4'-P-C4' energy: -40.521 flat angles P-C4'-P energy: -30.195 tors. eta vs tors. theta energy: -62.063 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: 1 ===================================== Write number: 412 Temperature: 1.100000 Total energy: -536.708705 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.708705 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.708705 (E_RNA) where: Base-Base interactions energy: -347.212 where: short stacking energy: -148.338 Base-Backbone interact. energy: -1.003 local terms energy: -188.493639 where: bonds (distance) C4'-P energy: -39.844 bonds (distance) P-C4' energy: -41.017 flat angles C4'-P-C4' energy: -36.805 flat angles P-C4'-P energy: -30.554 tors. eta vs tors. theta energy: -40.273 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 412 Temperature: 1.150000 Total energy: -546.404722 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.404722 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.404722 (E_RNA) where: Base-Base interactions energy: -354.395 where: short stacking energy: -153.118 Base-Backbone interact. energy: 0.330 local terms energy: -192.339090 where: bonds (distance) C4'-P energy: -41.549 bonds (distance) P-C4' energy: -43.005 flat angles C4'-P-C4' energy: -36.125 flat angles P-C4'-P energy: -28.445 tors. eta vs tors. theta energy: -43.214 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 412 Temperature: 1.200000 Total energy: -476.807359 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -476.807359 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -476.807359 (E_RNA) where: Base-Base interactions energy: -313.598 where: short stacking energy: -149.763 Base-Backbone interact. energy: -0.682 local terms energy: -162.527688 where: bonds (distance) C4'-P energy: -32.804 bonds (distance) P-C4' energy: -34.380 flat angles C4'-P-C4' energy: -35.800 flat angles P-C4'-P energy: -25.406 tors. eta vs tors. theta energy: -34.138 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 412 Temperature: 1.250000 Total energy: -406.708147 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -406.708147 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -406.708147 (E_RNA) where: Base-Base interactions energy: -248.099 where: short stacking energy: -106.043 Base-Backbone interact. energy: 0.308 local terms energy: -158.916896 where: bonds (distance) C4'-P energy: -35.182 bonds (distance) P-C4' energy: -35.476 flat angles C4'-P-C4' energy: -42.710 flat angles P-C4'-P energy: -23.135 tors. eta vs tors. theta energy: -22.414 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: 9 ===================================== Write number: 412 Temperature: 1.300000 Total energy: -306.727294 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -306.727294 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -306.727294 (E_RNA) where: Base-Base interactions energy: -178.340 where: short stacking energy: -96.425 Base-Backbone interact. energy: -0.130 local terms energy: -128.257440 where: bonds (distance) C4'-P energy: -25.430 bonds (distance) P-C4' energy: -33.290 flat angles C4'-P-C4' energy: -34.108 flat angles P-C4'-P energy: -19.502 tors. eta vs tors. theta energy: -15.927 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 412 Temperature: 1.350000 Total energy: -175.995417 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -175.995417 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -175.995417 (E_RNA) where: Base-Base interactions energy: -76.341 where: short stacking energy: -47.718 Base-Backbone interact. energy: -0.962 local terms energy: -98.692763 where: bonds (distance) C4'-P energy: -27.765 bonds (distance) P-C4' energy: -45.971 flat angles C4'-P-C4' energy: -20.998 flat angles P-C4'-P energy: -11.085 tors. eta vs tors. theta energy: 7.126 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: 413 Temperature: 0.900000 Total energy: -704.680466 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -704.680466 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -704.680466 (E_RNA) where: Base-Base interactions energy: -490.546 where: short stacking energy: -195.259 Base-Backbone interact. energy: -0.867 local terms energy: -213.267757 where: bonds (distance) C4'-P energy: -36.085 bonds (distance) P-C4' energy: -38.756 flat angles C4'-P-C4' energy: -50.903 flat angles P-C4'-P energy: -29.366 tors. eta vs tors. theta energy: -58.159 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: 2, replica: 7 ===================================== Write number: 413 Temperature: 0.950000 Total energy: -697.878674 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -697.878674 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -697.878674 (E_RNA) where: Base-Base interactions energy: -476.633 where: short stacking energy: -197.953 Base-Backbone interact. energy: 0.008 local terms energy: -221.253672 where: bonds (distance) C4'-P energy: -38.110 bonds (distance) P-C4' energy: -37.609 flat angles C4'-P-C4' energy: -49.428 flat angles P-C4'-P energy: -30.677 tors. eta vs tors. theta energy: -65.430 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: 3 ===================================== Write number: 413 Temperature: 1.000000 Total energy: -652.436344 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -652.436344 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -652.436344 (E_RNA) where: Base-Base interactions energy: -443.837 where: short stacking energy: -184.330 Base-Backbone interact. energy: -1.560 local terms energy: -207.039974 where: bonds (distance) C4'-P energy: -41.013 bonds (distance) P-C4' energy: -35.274 flat angles C4'-P-C4' energy: -37.550 flat angles P-C4'-P energy: -38.039 tors. eta vs tors. theta energy: -55.164 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: 2 ===================================== Write number: 413 Temperature: 1.050000 Total energy: -599.356996 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.356996 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.356996 (E_RNA) where: Base-Base interactions energy: -389.134 where: short stacking energy: -172.931 Base-Backbone interact. energy: -0.797 local terms energy: -209.425767 where: bonds (distance) C4'-P energy: -35.593 bonds (distance) P-C4' energy: -39.072 flat angles C4'-P-C4' energy: -47.480 flat angles P-C4'-P energy: -30.268 tors. eta vs tors. theta energy: -57.012 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: 5, replica: 1 ===================================== Write number: 413 Temperature: 1.100000 Total energy: -551.928863 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.928863 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.928863 (E_RNA) where: Base-Base interactions energy: -366.099 where: short stacking energy: -151.000 Base-Backbone interact. energy: -1.945 local terms energy: -183.885054 where: bonds (distance) C4'-P energy: -39.419 bonds (distance) P-C4' energy: -39.243 flat angles C4'-P-C4' energy: -45.338 flat angles P-C4'-P energy: -21.031 tors. eta vs tors. theta energy: -38.854 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: 6, replica: 6 ===================================== Write number: 413 Temperature: 1.150000 Total energy: -574.705756 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.705756 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.705756 (E_RNA) where: Base-Base interactions energy: -388.805 where: short stacking energy: -172.198 Base-Backbone interact. energy: -0.420 local terms energy: -185.480925 where: bonds (distance) C4'-P energy: -28.115 bonds (distance) P-C4' energy: -38.390 flat angles C4'-P-C4' energy: -40.738 flat angles P-C4'-P energy: -29.060 tors. eta vs tors. theta energy: -49.179 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 413 Temperature: 1.200000 Total energy: -511.697005 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.697005 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.697005 (E_RNA) where: Base-Base interactions energy: -341.955 where: short stacking energy: -151.299 Base-Backbone interact. energy: -0.566 local terms energy: -169.175848 where: bonds (distance) C4'-P energy: -29.604 bonds (distance) P-C4' energy: -38.105 flat angles C4'-P-C4' energy: -36.871 flat angles P-C4'-P energy: -23.261 tors. eta vs tors. theta energy: -41.334 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: 8, replica: 5 ===================================== Write number: 413 Temperature: 1.250000 Total energy: -428.808674 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -428.808674 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -428.808674 (E_RNA) where: Base-Base interactions energy: -267.802 where: short stacking energy: -117.830 Base-Backbone interact. energy: 0.306 local terms energy: -161.312657 where: bonds (distance) C4'-P energy: -39.776 bonds (distance) P-C4' energy: -32.878 flat angles C4'-P-C4' energy: -34.999 flat angles P-C4'-P energy: -25.613 tors. eta vs tors. theta energy: -28.047 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: 9, replica: 9 ===================================== Write number: 413 Temperature: 1.300000 Total energy: -309.683745 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -309.683745 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -309.683745 (E_RNA) where: Base-Base interactions energy: -164.516 where: short stacking energy: -90.063 Base-Backbone interact. energy: 0.406 local terms energy: -145.573830 where: bonds (distance) C4'-P energy: -33.851 bonds (distance) P-C4' energy: -37.065 flat angles C4'-P-C4' energy: -35.231 flat angles P-C4'-P energy: -29.150 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: 10, replica: 10 ===================================== Write number: 413 Temperature: 1.350000 Total energy: -183.185102 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -183.185102 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -183.185102 (E_RNA) where: Base-Base interactions energy: -70.172 where: short stacking energy: -62.653 Base-Backbone interact. energy: 0.420 local terms energy: -113.432216 where: bonds (distance) C4'-P energy: -36.239 bonds (distance) P-C4' energy: -35.537 flat angles C4'-P-C4' energy: -27.255 flat angles P-C4'-P energy: -12.095 tors. eta vs tors. theta energy: -2.307 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 414 Temperature: 0.900000 Total energy: -696.732484 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -696.732484 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -696.732484 (E_RNA) where: Base-Base interactions energy: -477.562 where: short stacking energy: -201.147 Base-Backbone interact. energy: -0.868 local terms energy: -218.301719 where: bonds (distance) C4'-P energy: -33.451 bonds (distance) P-C4' energy: -43.844 flat angles C4'-P-C4' energy: -46.914 flat angles P-C4'-P energy: -31.615 tors. eta vs tors. theta energy: -62.477 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: 7 ===================================== Write number: 414 Temperature: 0.950000 Total energy: -692.268011 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -692.268011 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -692.268011 (E_RNA) where: Base-Base interactions energy: -470.673 where: short stacking energy: -203.629 Base-Backbone interact. energy: 0.107 local terms energy: -221.702084 where: bonds (distance) C4'-P energy: -31.082 bonds (distance) P-C4' energy: -42.996 flat angles C4'-P-C4' energy: -49.370 flat angles P-C4'-P energy: -32.323 tors. eta vs tors. theta energy: -65.931 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: 3, replica: 3 ===================================== Write number: 414 Temperature: 1.000000 Total energy: -675.348852 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -675.348852 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -675.348852 (E_RNA) where: Base-Base interactions energy: -464.126 where: short stacking energy: -189.751 Base-Backbone interact. energy: -1.716 local terms energy: -209.506404 where: bonds (distance) C4'-P energy: -38.038 bonds (distance) P-C4' energy: -37.621 flat angles C4'-P-C4' energy: -43.664 flat angles P-C4'-P energy: -32.429 tors. eta vs tors. theta energy: -57.756 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: 4, replica: 2 ===================================== Write number: 414 Temperature: 1.050000 Total energy: -602.655074 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.655074 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.655074 (E_RNA) where: Base-Base interactions energy: -406.903 where: short stacking energy: -187.038 Base-Backbone interact. energy: 1.557 local terms energy: -197.308724 where: bonds (distance) C4'-P energy: -38.084 bonds (distance) P-C4' energy: -26.456 flat angles C4'-P-C4' energy: -41.493 flat angles P-C4'-P energy: -30.195 tors. eta vs tors. theta energy: -61.081 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: 6 ===================================== Write number: 414 Temperature: 1.100000 Total energy: -574.008651 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.008651 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.008651 (E_RNA) where: Base-Base interactions energy: -374.407 where: short stacking energy: -161.955 Base-Backbone interact. energy: -1.919 local terms energy: -197.682620 where: bonds (distance) C4'-P energy: -35.320 bonds (distance) P-C4' energy: -39.954 flat angles C4'-P-C4' energy: -49.367 flat angles P-C4'-P energy: -25.877 tors. eta vs tors. theta energy: -47.165 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 414 Temperature: 1.150000 Total energy: -527.167258 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.167258 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.167258 (E_RNA) where: Base-Base interactions energy: -348.322 where: short stacking energy: -149.995 Base-Backbone interact. energy: 1.262 local terms energy: -180.107468 where: bonds (distance) C4'-P energy: -36.917 bonds (distance) P-C4' energy: -42.411 flat angles C4'-P-C4' energy: -36.070 flat angles P-C4'-P energy: -29.995 tors. eta vs tors. theta energy: -34.713 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 414 Temperature: 1.200000 Total energy: -485.735946 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -485.735946 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -485.735946 (E_RNA) where: Base-Base interactions energy: -322.809 where: short stacking energy: -137.020 Base-Backbone interact. energy: -0.204 local terms energy: -162.723005 where: bonds (distance) C4'-P energy: -31.029 bonds (distance) P-C4' energy: -39.350 flat angles C4'-P-C4' energy: -34.054 flat angles P-C4'-P energy: -27.691 tors. eta vs tors. theta energy: -30.599 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 414 Temperature: 1.250000 Total energy: -400.396279 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -400.396279 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -400.396279 (E_RNA) where: Base-Base interactions energy: -249.582 where: short stacking energy: -107.887 Base-Backbone interact. energy: 2.316 local terms energy: -153.130228 where: bonds (distance) C4'-P energy: -33.987 bonds (distance) P-C4' energy: -41.674 flat angles C4'-P-C4' energy: -28.937 flat angles P-C4'-P energy: -20.682 tors. eta vs tors. theta energy: -27.850 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 414 Temperature: 1.300000 Total energy: -312.315840 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -312.315840 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -312.315840 (E_RNA) where: Base-Base interactions energy: -171.774 where: short stacking energy: -109.119 Base-Backbone interact. energy: 1.359 local terms energy: -141.901080 where: bonds (distance) C4'-P energy: -37.702 bonds (distance) P-C4' energy: -31.829 flat angles C4'-P-C4' energy: -32.201 flat angles P-C4'-P energy: -18.512 tors. eta vs tors. theta energy: -21.657 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: 10, replica: 10 ===================================== Write number: 414 Temperature: 1.350000 Total energy: -182.705976 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -182.705976 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -182.705976 (E_RNA) where: Base-Base interactions energy: -66.435 where: short stacking energy: -44.748 Base-Backbone interact. energy: 0.643 local terms energy: -116.914160 where: bonds (distance) C4'-P energy: -37.905 bonds (distance) P-C4' energy: -31.988 flat angles C4'-P-C4' energy: -30.594 flat angles P-C4'-P energy: -21.537 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: 415 Temperature: 0.900000 Total energy: -696.430791 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -696.430791 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -696.430791 (E_RNA) where: Base-Base interactions energy: -470.098 where: short stacking energy: -183.477 Base-Backbone interact. energy: -0.242 local terms energy: -226.091118 where: bonds (distance) C4'-P energy: -38.749 bonds (distance) P-C4' energy: -44.902 flat angles C4'-P-C4' energy: -50.106 flat angles P-C4'-P energy: -34.371 tors. eta vs tors. theta energy: -57.963 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 415 Temperature: 0.950000 Total energy: -689.508086 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -689.508086 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -689.508086 (E_RNA) where: Base-Base interactions energy: -467.398 where: short stacking energy: -201.358 Base-Backbone interact. energy: -0.150 local terms energy: -221.959909 where: bonds (distance) C4'-P energy: -41.469 bonds (distance) P-C4' energy: -37.281 flat angles C4'-P-C4' energy: -44.688 flat angles P-C4'-P energy: -29.596 tors. eta vs tors. theta energy: -68.926 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: 3, replica: 3 ===================================== Write number: 415 Temperature: 1.000000 Total energy: -672.168564 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -672.168564 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -672.168564 (E_RNA) where: Base-Base interactions energy: -460.297 where: short stacking energy: -193.655 Base-Backbone interact. energy: -1.181 local terms energy: -210.690449 where: bonds (distance) C4'-P energy: -38.509 bonds (distance) P-C4' energy: -39.560 flat angles C4'-P-C4' energy: -46.803 flat angles P-C4'-P energy: -31.372 tors. eta vs tors. theta energy: -54.447 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: 4, replica: 6 ===================================== Write number: 415 Temperature: 1.050000 Total energy: -609.740529 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.740529 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.740529 (E_RNA) where: Base-Base interactions energy: -413.333 where: short stacking energy: -174.953 Base-Backbone interact. energy: -0.716 local terms energy: -195.691361 where: bonds (distance) C4'-P energy: -36.496 bonds (distance) P-C4' energy: -39.802 flat angles C4'-P-C4' energy: -42.694 flat angles P-C4'-P energy: -31.027 tors. eta vs tors. theta energy: -45.672 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 415 Temperature: 1.100000 Total energy: -590.483167 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.483167 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.483167 (E_RNA) where: Base-Base interactions energy: -394.933 where: short stacking energy: -172.469 Base-Backbone interact. energy: 0.180 local terms energy: -195.730775 where: bonds (distance) C4'-P energy: -29.220 bonds (distance) P-C4' energy: -36.460 flat angles C4'-P-C4' energy: -42.096 flat angles P-C4'-P energy: -28.422 tors. eta vs tors. theta energy: -59.534 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: 1 ===================================== Write number: 415 Temperature: 1.150000 Total energy: -531.371934 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.371934 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.371934 (E_RNA) where: Base-Base interactions energy: -356.746 where: short stacking energy: -162.547 Base-Backbone interact. energy: -0.261 local terms energy: -174.365055 where: bonds (distance) C4'-P energy: -32.956 bonds (distance) P-C4' energy: -32.894 flat angles C4'-P-C4' energy: -37.435 flat angles P-C4'-P energy: -30.788 tors. eta vs tors. theta energy: -40.291 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: 8 ===================================== Write number: 415 Temperature: 1.200000 Total energy: -456.690846 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -456.690846 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -456.690846 (E_RNA) where: Base-Base interactions energy: -293.859 where: short stacking energy: -128.854 Base-Backbone interact. energy: -0.231 local terms energy: -162.601594 where: bonds (distance) C4'-P energy: -37.548 bonds (distance) P-C4' energy: -42.540 flat angles C4'-P-C4' energy: -29.920 flat angles P-C4'-P energy: -18.648 tors. eta vs tors. theta energy: -33.946 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 415 Temperature: 1.250000 Total energy: -390.370039 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -390.370039 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -390.370039 (E_RNA) where: Base-Base interactions energy: -253.290 where: short stacking energy: -98.272 Base-Backbone interact. energy: -0.934 local terms energy: -136.146234 where: bonds (distance) C4'-P energy: -25.753 bonds (distance) P-C4' energy: -36.985 flat angles C4'-P-C4' energy: -33.992 flat angles P-C4'-P energy: -24.548 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: 9, replica: 9 ===================================== Write number: 415 Temperature: 1.300000 Total energy: -309.760487 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -309.760487 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -309.760487 (E_RNA) where: Base-Base interactions energy: -167.094 where: short stacking energy: -93.745 Base-Backbone interact. energy: 0.971 local terms energy: -143.637579 where: bonds (distance) C4'-P energy: -36.701 bonds (distance) P-C4' energy: -36.188 flat angles C4'-P-C4' energy: -34.547 flat angles P-C4'-P energy: -22.262 tors. eta vs tors. theta energy: -13.939 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 415 Temperature: 1.350000 Total energy: -192.811901 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -192.811901 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -192.811901 (E_RNA) where: Base-Base interactions energy: -53.796 where: short stacking energy: -51.819 Base-Backbone interact. energy: -0.684 local terms energy: -138.332251 where: bonds (distance) C4'-P energy: -39.342 bonds (distance) P-C4' energy: -44.939 flat angles C4'-P-C4' energy: -35.648 flat angles P-C4'-P energy: -18.338 tors. eta vs tors. theta energy: -0.065 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: 7 ===================================== Write number: 416 Temperature: 0.900000 Total energy: -691.771787 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -691.771787 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -691.771787 (E_RNA) where: Base-Base interactions energy: -462.830 where: short stacking energy: -214.764 Base-Backbone interact. energy: -1.516 local terms energy: -227.425377 where: bonds (distance) C4'-P energy: -39.540 bonds (distance) P-C4' energy: -42.497 flat angles C4'-P-C4' energy: -49.294 flat angles P-C4'-P energy: -32.277 tors. eta vs tors. theta energy: -63.818 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 416 Temperature: 0.950000 Total energy: -702.520114 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -702.520114 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -702.520114 (E_RNA) where: Base-Base interactions energy: -481.545 where: short stacking energy: -194.667 Base-Backbone interact. energy: 0.245 local terms energy: -221.220125 where: bonds (distance) C4'-P energy: -40.352 bonds (distance) P-C4' energy: -41.733 flat angles C4'-P-C4' energy: -44.643 flat angles P-C4'-P energy: -32.964 tors. eta vs tors. theta energy: -61.529 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 416 Temperature: 1.000000 Total energy: -659.277572 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -659.277572 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -659.277572 (E_RNA) where: Base-Base interactions energy: -446.851 where: short stacking energy: -171.759 Base-Backbone interact. energy: -0.575 local terms energy: -211.851699 where: bonds (distance) C4'-P energy: -43.110 bonds (distance) P-C4' energy: -40.619 flat angles C4'-P-C4' energy: -46.876 flat angles P-C4'-P energy: -26.907 tors. eta vs tors. theta energy: -54.339 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: 6 ===================================== Write number: 416 Temperature: 1.050000 Total energy: -610.882972 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.882972 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.882972 (E_RNA) where: Base-Base interactions energy: -416.448 where: short stacking energy: -178.146 Base-Backbone interact. energy: 3.730 local terms energy: -198.164679 where: bonds (distance) C4'-P energy: -32.033 bonds (distance) P-C4' energy: -42.217 flat angles C4'-P-C4' energy: -42.182 flat angles P-C4'-P energy: -29.039 tors. eta vs tors. theta energy: -52.694 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 416 Temperature: 1.100000 Total energy: -606.279089 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.279089 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.279089 (E_RNA) where: Base-Base interactions energy: -410.489 where: short stacking energy: -187.794 Base-Backbone interact. energy: -0.188 local terms energy: -195.601965 where: bonds (distance) C4'-P energy: -33.273 bonds (distance) P-C4' energy: -37.037 flat angles C4'-P-C4' energy: -46.408 flat angles P-C4'-P energy: -22.850 tors. eta vs tors. theta energy: -56.035 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: 416 Temperature: 1.150000 Total energy: -535.255732 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.255732 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.255732 (E_RNA) where: Base-Base interactions energy: -347.397 where: short stacking energy: -149.501 Base-Backbone interact. energy: 2.476 local terms energy: -190.334537 where: bonds (distance) C4'-P energy: -35.694 bonds (distance) P-C4' energy: -40.123 flat angles C4'-P-C4' energy: -44.040 flat angles P-C4'-P energy: -32.657 tors. eta vs tors. theta energy: -37.821 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: 8 ===================================== Write number: 416 Temperature: 1.200000 Total energy: -470.196834 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -470.196834 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -470.196834 (E_RNA) where: Base-Base interactions energy: -299.392 where: short stacking energy: -136.883 Base-Backbone interact. energy: -1.118 local terms energy: -169.687269 where: bonds (distance) C4'-P energy: -38.161 bonds (distance) P-C4' energy: -33.137 flat angles C4'-P-C4' energy: -38.982 flat angles P-C4'-P energy: -29.153 tors. eta vs tors. theta energy: -30.254 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 416 Temperature: 1.250000 Total energy: -408.998019 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -408.998019 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -408.998019 (E_RNA) where: Base-Base interactions energy: -248.873 where: short stacking energy: -105.507 Base-Backbone interact. energy: -2.068 local terms energy: -158.056876 where: bonds (distance) C4'-P energy: -33.174 bonds (distance) P-C4' energy: -40.575 flat angles C4'-P-C4' energy: -36.578 flat angles P-C4'-P energy: -26.180 tors. eta vs tors. theta energy: -21.549 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: 9, replica: 9 ===================================== Write number: 416 Temperature: 1.300000 Total energy: -300.470265 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -300.470265 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -300.470265 (E_RNA) where: Base-Base interactions energy: -169.281 where: short stacking energy: -96.036 Base-Backbone interact. energy: 0.746 local terms energy: -131.935496 where: bonds (distance) C4'-P energy: -32.473 bonds (distance) P-C4' energy: -32.962 flat angles C4'-P-C4' energy: -33.954 flat angles P-C4'-P energy: -22.227 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: 10, replica: 10 ===================================== Write number: 416 Temperature: 1.350000 Total energy: -174.113052 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -174.113052 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -174.113052 (E_RNA) where: Base-Base interactions energy: -64.234 where: short stacking energy: -53.677 Base-Backbone interact. energy: 1.109 local terms energy: -110.987292 where: bonds (distance) C4'-P energy: -30.691 bonds (distance) P-C4' energy: -36.984 flat angles C4'-P-C4' energy: -19.796 flat angles P-C4'-P energy: -27.166 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: 7 ===================================== Write number: 417 Temperature: 0.900000 Total energy: -697.760605 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -697.760605 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -697.760605 (E_RNA) where: Base-Base interactions energy: -479.513 where: short stacking energy: -199.512 Base-Backbone interact. energy: -0.130 local terms energy: -218.117301 where: bonds (distance) C4'-P energy: -41.185 bonds (distance) P-C4' energy: -39.598 flat angles C4'-P-C4' energy: -45.510 flat angles P-C4'-P energy: -30.750 tors. eta vs tors. theta energy: -61.073 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: 4 ===================================== Write number: 417 Temperature: 0.950000 Total energy: -681.463442 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -681.463442 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -681.463442 (E_RNA) where: Base-Base interactions energy: -468.246 where: short stacking energy: -202.274 Base-Backbone interact. energy: -0.634 local terms energy: -212.583797 where: bonds (distance) C4'-P energy: -39.416 bonds (distance) P-C4' energy: -36.986 flat angles C4'-P-C4' energy: -45.589 flat angles P-C4'-P energy: -34.614 tors. eta vs tors. theta energy: -55.978 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: 3, replica: 3 ===================================== Write number: 417 Temperature: 1.000000 Total energy: -662.287065 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -662.287065 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -662.287065 (E_RNA) where: Base-Base interactions energy: -448.103 where: short stacking energy: -185.606 Base-Backbone interact. energy: -0.427 local terms energy: -213.756504 where: bonds (distance) C4'-P energy: -43.021 bonds (distance) P-C4' energy: -39.998 flat angles C4'-P-C4' energy: -45.850 flat angles P-C4'-P energy: -27.061 tors. eta vs tors. theta energy: -57.826 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: 2 ===================================== Write number: 417 Temperature: 1.050000 Total energy: -620.550962 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -620.550962 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -620.550962 (E_RNA) where: Base-Base interactions energy: -410.436 where: short stacking energy: -179.861 Base-Backbone interact. energy: -0.779 local terms energy: -209.336026 where: bonds (distance) C4'-P energy: -36.816 bonds (distance) P-C4' energy: -39.296 flat angles C4'-P-C4' energy: -48.406 flat angles P-C4'-P energy: -28.377 tors. eta vs tors. theta energy: -56.441 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 417 Temperature: 1.100000 Total energy: -599.814708 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.814708 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.814708 (E_RNA) where: Base-Base interactions energy: -398.200 where: short stacking energy: -180.675 Base-Backbone interact. energy: -0.461 local terms energy: -201.154526 where: bonds (distance) C4'-P energy: -37.710 bonds (distance) P-C4' energy: -40.382 flat angles C4'-P-C4' energy: -45.132 flat angles P-C4'-P energy: -24.851 tors. eta vs tors. theta energy: -53.080 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 417 Temperature: 1.150000 Total energy: -501.770852 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -501.770852 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.770852 (E_RNA) where: Base-Base interactions energy: -322.360 where: short stacking energy: -145.532 Base-Backbone interact. energy: 1.127 local terms energy: -180.538684 where: bonds (distance) C4'-P energy: -35.568 bonds (distance) P-C4' energy: -39.165 flat angles C4'-P-C4' energy: -39.892 flat angles P-C4'-P energy: -30.680 tors. eta vs tors. theta energy: -35.233 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: 417 Temperature: 1.200000 Total energy: -478.613901 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -478.613901 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -478.613901 (E_RNA) where: Base-Base interactions energy: -330.546 where: short stacking energy: -141.790 Base-Backbone interact. energy: -0.414 local terms energy: -147.654489 where: bonds (distance) C4'-P energy: -36.833 bonds (distance) P-C4' energy: -26.839 flat angles C4'-P-C4' energy: -35.903 flat angles P-C4'-P energy: -17.294 tors. eta vs tors. theta energy: -30.785 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: 8, replica: 5 ===================================== Write number: 417 Temperature: 1.250000 Total energy: -412.444130 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -412.444130 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -412.444130 (E_RNA) where: Base-Base interactions energy: -256.656 where: short stacking energy: -104.899 Base-Backbone interact. energy: -3.507 local terms energy: -152.280400 where: bonds (distance) C4'-P energy: -31.397 bonds (distance) P-C4' energy: -42.482 flat angles C4'-P-C4' energy: -31.163 flat angles P-C4'-P energy: -25.363 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: 9, replica: 9 ===================================== Write number: 417 Temperature: 1.300000 Total energy: -315.175516 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -315.175516 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -315.175516 (E_RNA) where: Base-Base interactions energy: -184.925 where: short stacking energy: -91.851 Base-Backbone interact. energy: 0.871 local terms energy: -131.121347 where: bonds (distance) C4'-P energy: -31.140 bonds (distance) P-C4' energy: -31.997 flat angles C4'-P-C4' energy: -37.793 flat angles P-C4'-P energy: -15.048 tors. eta vs tors. theta energy: -15.143 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 417 Temperature: 1.350000 Total energy: -188.490138 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -188.490138 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -188.490138 (E_RNA) where: Base-Base interactions energy: -86.735 where: short stacking energy: -72.960 Base-Backbone interact. energy: -0.608 local terms energy: -101.146885 where: bonds (distance) C4'-P energy: -20.798 bonds (distance) P-C4' energy: -35.585 flat angles C4'-P-C4' energy: -22.662 flat angles P-C4'-P energy: -16.098 tors. eta vs tors. theta energy: -6.004 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 418 Temperature: 0.900000 Total energy: -692.882063 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -692.882063 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -692.882063 (E_RNA) where: Base-Base interactions energy: -479.943 where: short stacking energy: -205.167 Base-Backbone interact. energy: 0.278 local terms energy: -213.217081 where: bonds (distance) C4'-P energy: -34.479 bonds (distance) P-C4' energy: -37.109 flat angles C4'-P-C4' energy: -42.271 flat angles P-C4'-P energy: -38.388 tors. eta vs tors. theta energy: -60.970 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 418 Temperature: 0.950000 Total energy: -687.172859 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -687.172859 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -687.172859 (E_RNA) where: Base-Base interactions energy: -476.163 where: short stacking energy: -191.512 Base-Backbone interact. energy: 0.850 local terms energy: -211.860070 where: bonds (distance) C4'-P energy: -33.558 bonds (distance) P-C4' energy: -42.397 flat angles C4'-P-C4' energy: -48.314 flat angles P-C4'-P energy: -31.476 tors. eta vs tors. theta energy: -56.115 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: 2 ===================================== Write number: 418 Temperature: 1.000000 Total energy: -634.328302 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -634.328302 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -634.328302 (E_RNA) where: Base-Base interactions energy: -417.698 where: short stacking energy: -185.213 Base-Backbone interact. energy: -0.181 local terms energy: -216.449953 where: bonds (distance) C4'-P energy: -37.164 bonds (distance) P-C4' energy: -34.588 flat angles C4'-P-C4' energy: -45.888 flat angles P-C4'-P energy: -35.123 tors. eta vs tors. theta energy: -63.687 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: 418 Temperature: 1.050000 Total energy: -643.058403 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -643.058403 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -643.058403 (E_RNA) where: Base-Base interactions energy: -439.063 where: short stacking energy: -194.303 Base-Backbone interact. energy: -0.250 local terms energy: -203.744977 where: bonds (distance) C4'-P energy: -36.615 bonds (distance) P-C4' energy: -38.433 flat angles C4'-P-C4' energy: -42.840 flat angles P-C4'-P energy: -31.919 tors. eta vs tors. theta energy: -53.939 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: 418 Temperature: 1.100000 Total energy: -585.930817 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.930817 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.930817 (E_RNA) where: Base-Base interactions energy: -401.521 where: short stacking energy: -162.902 Base-Backbone interact. energy: -0.395 local terms energy: -184.014954 where: bonds (distance) C4'-P energy: -34.169 bonds (distance) P-C4' energy: -36.540 flat angles C4'-P-C4' energy: -41.678 flat angles P-C4'-P energy: -26.106 tors. eta vs tors. theta energy: -45.521 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 418 Temperature: 1.150000 Total energy: -497.460404 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -497.460404 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.460404 (E_RNA) where: Base-Base interactions energy: -336.995 where: short stacking energy: -140.231 Base-Backbone interact. energy: -1.647 local terms energy: -158.817889 where: bonds (distance) C4'-P energy: -30.568 bonds (distance) P-C4' energy: -36.320 flat angles C4'-P-C4' energy: -28.145 flat angles P-C4'-P energy: -22.481 tors. eta vs tors. theta energy: -41.303 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: 8 ===================================== Write number: 418 Temperature: 1.200000 Total energy: -497.820240 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -497.820240 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.820240 (E_RNA) where: Base-Base interactions energy: -323.723 where: short stacking energy: -147.443 Base-Backbone interact. energy: -0.727 local terms energy: -173.370244 where: bonds (distance) C4'-P energy: -35.927 bonds (distance) P-C4' energy: -41.689 flat angles C4'-P-C4' energy: -26.790 flat angles P-C4'-P energy: -25.229 tors. eta vs tors. theta energy: -43.736 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: 5 ===================================== Write number: 418 Temperature: 1.250000 Total energy: -413.783568 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -413.783568 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -413.783568 (E_RNA) where: Base-Base interactions energy: -280.098 where: short stacking energy: -115.366 Base-Backbone interact. energy: 1.309 local terms energy: -134.993970 where: bonds (distance) C4'-P energy: -22.717 bonds (distance) P-C4' energy: -36.591 flat angles C4'-P-C4' energy: -30.642 flat angles P-C4'-P energy: -21.562 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: 9, replica: 9 ===================================== Write number: 418 Temperature: 1.300000 Total energy: -349.727917 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -349.727917 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -349.727917 (E_RNA) where: Base-Base interactions energy: -224.377 where: short stacking energy: -101.867 Base-Backbone interact. energy: -1.530 local terms energy: -123.821055 where: bonds (distance) C4'-P energy: -30.651 bonds (distance) P-C4' energy: -24.260 flat angles C4'-P-C4' energy: -36.797 flat angles P-C4'-P energy: -23.412 tors. eta vs tors. theta energy: -8.701 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 418 Temperature: 1.350000 Total energy: -200.686533 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -200.686533 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -200.686533 (E_RNA) where: Base-Base interactions energy: -92.288 where: short stacking energy: -62.174 Base-Backbone interact. energy: 5.104 local terms energy: -113.502718 where: bonds (distance) C4'-P energy: -31.740 bonds (distance) P-C4' energy: -37.311 flat angles C4'-P-C4' energy: -28.887 flat angles P-C4'-P energy: -13.540 tors. eta vs tors. theta energy: -2.025 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: 7 ===================================== Write number: 419 Temperature: 0.900000 Total energy: -691.828270 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -691.828270 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -691.828270 (E_RNA) where: Base-Base interactions energy: -468.359 where: short stacking energy: -202.907 Base-Backbone interact. energy: -0.662 local terms energy: -222.807374 where: bonds (distance) C4'-P energy: -37.098 bonds (distance) P-C4' energy: -42.709 flat angles C4'-P-C4' energy: -44.079 flat angles P-C4'-P energy: -38.903 tors. eta vs tors. theta energy: -60.018 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: 4 ===================================== Write number: 419 Temperature: 0.950000 Total energy: -688.640541 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -688.640541 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -688.640541 (E_RNA) where: Base-Base interactions energy: -473.657 where: short stacking energy: -196.790 Base-Backbone interact. energy: -1.371 local terms energy: -213.611984 where: bonds (distance) C4'-P energy: -44.180 bonds (distance) P-C4' energy: -34.146 flat angles C4'-P-C4' energy: -48.310 flat angles P-C4'-P energy: -31.591 tors. eta vs tors. theta energy: -55.384 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 419 Temperature: 1.000000 Total energy: -636.570847 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -636.570847 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -636.570847 (E_RNA) where: Base-Base interactions energy: -425.580 where: short stacking energy: -206.801 Base-Backbone interact. energy: -0.016 local terms energy: -210.974763 where: bonds (distance) C4'-P energy: -34.405 bonds (distance) P-C4' energy: -36.935 flat angles C4'-P-C4' energy: -41.882 flat angles P-C4'-P energy: -33.687 tors. eta vs tors. theta energy: -64.066 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: 3 ===================================== Write number: 419 Temperature: 1.050000 Total energy: -626.719436 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -626.719436 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -626.719436 (E_RNA) where: Base-Base interactions energy: -428.438 where: short stacking energy: -184.951 Base-Backbone interact. energy: -0.754 local terms energy: -197.527259 where: bonds (distance) C4'-P energy: -38.328 bonds (distance) P-C4' energy: -41.625 flat angles C4'-P-C4' energy: -39.049 flat angles P-C4'-P energy: -22.775 tors. eta vs tors. theta energy: -55.750 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: 6 ===================================== Write number: 419 Temperature: 1.100000 Total energy: -623.523080 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -623.523080 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -623.523080 (E_RNA) where: Base-Base interactions energy: -418.547 where: short stacking energy: -171.932 Base-Backbone interact. energy: -3.280 local terms energy: -201.695384 where: bonds (distance) C4'-P energy: -32.870 bonds (distance) P-C4' energy: -41.813 flat angles C4'-P-C4' energy: -41.246 flat angles P-C4'-P energy: -27.663 tors. eta vs tors. theta energy: -58.103 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: 1 ===================================== Write number: 419 Temperature: 1.150000 Total energy: -484.325790 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -484.325790 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -484.325790 (E_RNA) where: Base-Base interactions energy: -312.812 where: short stacking energy: -126.195 Base-Backbone interact. energy: -1.395 local terms energy: -170.118706 where: bonds (distance) C4'-P energy: -32.324 bonds (distance) P-C4' energy: -41.577 flat angles C4'-P-C4' energy: -39.776 flat angles P-C4'-P energy: -31.625 tors. eta vs tors. theta energy: -24.817 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 419 Temperature: 1.200000 Total energy: -452.667601 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -452.667601 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -452.667601 (E_RNA) where: Base-Base interactions energy: -281.067 where: short stacking energy: -124.632 Base-Backbone interact. energy: -0.496 local terms energy: -171.104681 where: bonds (distance) C4'-P energy: -43.662 bonds (distance) P-C4' energy: -38.319 flat angles C4'-P-C4' energy: -39.495 flat angles P-C4'-P energy: -18.892 tors. eta vs tors. theta energy: -30.737 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 419 Temperature: 1.250000 Total energy: -402.748057 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -402.748057 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -402.748057 (E_RNA) where: Base-Base interactions energy: -247.716 where: short stacking energy: -119.031 Base-Backbone interact. energy: -0.583 local terms energy: -154.448508 where: bonds (distance) C4'-P energy: -36.844 bonds (distance) P-C4' energy: -38.246 flat angles C4'-P-C4' energy: -34.794 flat angles P-C4'-P energy: -21.000 tors. eta vs tors. theta energy: -23.564 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: 9 ===================================== Write number: 419 Temperature: 1.300000 Total energy: -305.182869 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -305.182869 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -305.182869 (E_RNA) where: Base-Base interactions energy: -158.461 where: short stacking energy: -73.905 Base-Backbone interact. energy: -0.409 local terms energy: -146.312954 where: bonds (distance) C4'-P energy: -35.527 bonds (distance) P-C4' energy: -36.250 flat angles C4'-P-C4' energy: -31.706 flat angles P-C4'-P energy: -23.008 tors. eta vs tors. theta energy: -19.822 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 419 Temperature: 1.350000 Total energy: -170.024442 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -170.024442 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -170.024442 (E_RNA) where: Base-Base interactions energy: -49.054 where: short stacking energy: -46.738 Base-Backbone interact. energy: -0.927 local terms energy: -120.043425 where: bonds (distance) C4'-P energy: -33.070 bonds (distance) P-C4' energy: -39.290 flat angles C4'-P-C4' energy: -26.984 flat angles P-C4'-P energy: -25.703 tors. eta vs tors. theta energy: 5.004 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 420 Temperature: 0.900000 Total energy: -693.163846 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -693.163846 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -693.163846 (E_RNA) where: Base-Base interactions energy: -470.746 where: short stacking energy: -190.249 Base-Backbone interact. energy: 1.390 local terms energy: -223.807592 where: bonds (distance) C4'-P energy: -42.127 bonds (distance) P-C4' energy: -40.965 flat angles C4'-P-C4' energy: -46.754 flat angles P-C4'-P energy: -35.421 tors. eta vs tors. theta energy: -58.540 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 420 Temperature: 0.950000 Total energy: -679.532908 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -679.532908 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -679.532908 (E_RNA) where: Base-Base interactions energy: -471.584 where: short stacking energy: -189.029 Base-Backbone interact. energy: -2.137 local terms energy: -205.811705 where: bonds (distance) C4'-P energy: -34.041 bonds (distance) P-C4' energy: -41.412 flat angles C4'-P-C4' energy: -47.139 flat angles P-C4'-P energy: -31.949 tors. eta vs tors. theta energy: -51.271 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: 420 Temperature: 1.000000 Total energy: -663.732328 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -663.732328 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -663.732328 (E_RNA) where: Base-Base interactions energy: -456.719 where: short stacking energy: -203.887 Base-Backbone interact. energy: -0.873 local terms energy: -206.140482 where: bonds (distance) C4'-P energy: -35.264 bonds (distance) P-C4' energy: -33.758 flat angles C4'-P-C4' energy: -47.252 flat angles P-C4'-P energy: -32.292 tors. eta vs tors. theta energy: -57.574 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: 2 ===================================== Write number: 420 Temperature: 1.050000 Total energy: -634.242138 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -634.242138 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -634.242138 (E_RNA) where: Base-Base interactions energy: -419.861 where: short stacking energy: -196.382 Base-Backbone interact. energy: -0.289 local terms energy: -214.092347 where: bonds (distance) C4'-P energy: -34.623 bonds (distance) P-C4' energy: -45.536 flat angles C4'-P-C4' energy: -41.756 flat angles P-C4'-P energy: -27.031 tors. eta vs tors. theta energy: -65.146 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 420 Temperature: 1.100000 Total energy: -596.393669 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.393669 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.393669 (E_RNA) where: Base-Base interactions energy: -403.601 where: short stacking energy: -184.106 Base-Backbone interact. energy: 0.291 local terms energy: -193.082887 where: bonds (distance) C4'-P energy: -38.675 bonds (distance) P-C4' energy: -34.054 flat angles C4'-P-C4' energy: -42.823 flat angles P-C4'-P energy: -27.268 tors. eta vs tors. theta energy: -50.263 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 420 Temperature: 1.150000 Total energy: -507.124618 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -507.124618 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.124618 (E_RNA) where: Base-Base interactions energy: -355.322 where: short stacking energy: -135.961 Base-Backbone interact. energy: -2.449 local terms energy: -149.353250 where: bonds (distance) C4'-P energy: -33.188 bonds (distance) P-C4' energy: -29.209 flat angles C4'-P-C4' energy: -31.018 flat angles P-C4'-P energy: -28.905 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: 7, replica: 5 ===================================== Write number: 420 Temperature: 1.200000 Total energy: -406.864546 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -406.864546 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -406.864546 (E_RNA) where: Base-Base interactions energy: -273.177 where: short stacking energy: -136.699 Base-Backbone interact. energy: -0.876 local terms energy: -132.811229 where: bonds (distance) C4'-P energy: -26.030 bonds (distance) P-C4' energy: -34.420 flat angles C4'-P-C4' energy: -34.749 flat angles P-C4'-P energy: -21.143 tors. eta vs tors. theta energy: -16.469 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: 8 ===================================== Write number: 420 Temperature: 1.250000 Total energy: -400.669746 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -400.669746 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -400.669746 (E_RNA) where: Base-Base interactions energy: -240.114 where: short stacking energy: -112.990 Base-Backbone interact. energy: 0.453 local terms energy: -161.008756 where: bonds (distance) C4'-P energy: -35.639 bonds (distance) P-C4' energy: -32.017 flat angles C4'-P-C4' energy: -40.443 flat angles P-C4'-P energy: -28.046 tors. eta vs tors. theta energy: -24.864 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: 9, replica: 9 ===================================== Write number: 420 Temperature: 1.300000 Total energy: -311.460698 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -311.460698 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -311.460698 (E_RNA) where: Base-Base interactions energy: -191.208 where: short stacking energy: -93.298 Base-Backbone interact. energy: -0.213 local terms energy: -120.040256 where: bonds (distance) C4'-P energy: -27.161 bonds (distance) P-C4' energy: -35.021 flat angles C4'-P-C4' energy: -29.717 flat angles P-C4'-P energy: -10.291 tors. eta vs tors. theta energy: -17.850 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: 10, replica: 10 ===================================== Write number: 420 Temperature: 1.350000 Total energy: -185.174579 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -185.174579 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -185.174579 (E_RNA) where: Base-Base interactions energy: -42.989 where: short stacking energy: -41.345 Base-Backbone interact. energy: -0.492 local terms energy: -141.693467 where: bonds (distance) C4'-P energy: -42.441 bonds (distance) P-C4' energy: -40.004 flat angles C4'-P-C4' energy: -36.133 flat angles P-C4'-P energy: -14.374 tors. eta vs tors. theta energy: -8.742 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: 1, replica: 7 ===================================== Write number: 421 Temperature: 0.900000 Total energy: -712.053803 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -712.053803 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -712.053803 (E_RNA) where: Base-Base interactions energy: -482.779 where: short stacking energy: -203.232 Base-Backbone interact. energy: -0.265 local terms energy: -229.010227 where: bonds (distance) C4'-P energy: -42.475 bonds (distance) P-C4' energy: -44.013 flat angles C4'-P-C4' energy: -44.954 flat angles P-C4'-P energy: -34.337 tors. eta vs tors. theta energy: -63.232 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: 2, replica: 3 ===================================== Write number: 421 Temperature: 0.950000 Total energy: -687.295217 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -687.295217 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -687.295217 (E_RNA) where: Base-Base interactions energy: -465.701 where: short stacking energy: -194.381 Base-Backbone interact. energy: -0.219 local terms energy: -221.375020 where: bonds (distance) C4'-P energy: -39.270 bonds (distance) P-C4' energy: -44.288 flat angles C4'-P-C4' energy: -43.959 flat angles P-C4'-P energy: -34.180 tors. eta vs tors. theta energy: -59.678 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 421 Temperature: 1.000000 Total energy: -663.963985 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -663.963985 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -663.963985 (E_RNA) where: Base-Base interactions energy: -459.169 where: short stacking energy: -181.217 Base-Backbone interact. energy: -1.273 local terms energy: -203.521151 where: bonds (distance) C4'-P energy: -35.008 bonds (distance) P-C4' energy: -37.213 flat angles C4'-P-C4' energy: -41.744 flat angles P-C4'-P energy: -35.068 tors. eta vs tors. theta energy: -54.488 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 421 Temperature: 1.050000 Total energy: -609.837379 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.837379 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.837379 (E_RNA) where: Base-Base interactions energy: -401.214 where: short stacking energy: -184.637 Base-Backbone interact. energy: -0.318 local terms energy: -208.305622 where: bonds (distance) C4'-P energy: -39.301 bonds (distance) P-C4' energy: -43.438 flat angles C4'-P-C4' energy: -43.219 flat angles P-C4'-P energy: -22.793 tors. eta vs tors. theta energy: -59.555 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: 5, replica: 6 ===================================== Write number: 421 Temperature: 1.100000 Total energy: -606.223339 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.223339 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.223339 (E_RNA) where: Base-Base interactions energy: -421.703 where: short stacking energy: -168.410 Base-Backbone interact. energy: -1.528 local terms energy: -182.992687 where: bonds (distance) C4'-P energy: -32.323 bonds (distance) P-C4' energy: -35.070 flat angles C4'-P-C4' energy: -44.830 flat angles P-C4'-P energy: -31.490 tors. eta vs tors. theta energy: -39.280 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 421 Temperature: 1.150000 Total energy: -504.635071 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.635071 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.635071 (E_RNA) where: Base-Base interactions energy: -351.032 where: short stacking energy: -147.098 Base-Backbone interact. energy: -0.523 local terms energy: -153.079472 where: bonds (distance) C4'-P energy: -27.854 bonds (distance) P-C4' energy: -33.550 flat angles C4'-P-C4' energy: -40.104 flat angles P-C4'-P energy: -20.064 tors. eta vs tors. theta energy: -31.508 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 421 Temperature: 1.200000 Total energy: -396.496311 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -396.496311 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -396.496311 (E_RNA) where: Base-Base interactions energy: -241.748 where: short stacking energy: -117.815 Base-Backbone interact. energy: -1.365 local terms energy: -153.383930 where: bonds (distance) C4'-P energy: -35.360 bonds (distance) P-C4' energy: -34.522 flat angles C4'-P-C4' energy: -29.535 flat angles P-C4'-P energy: -29.197 tors. eta vs tors. theta energy: -24.771 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 421 Temperature: 1.250000 Total energy: -374.741406 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -374.741406 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -374.741406 (E_RNA) where: Base-Base interactions energy: -217.243 where: short stacking energy: -103.847 Base-Backbone interact. energy: -1.032 local terms energy: -156.466691 where: bonds (distance) C4'-P energy: -35.664 bonds (distance) P-C4' energy: -47.120 flat angles C4'-P-C4' energy: -32.688 flat angles P-C4'-P energy: -17.666 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: 9, replica: 9 ===================================== Write number: 421 Temperature: 1.300000 Total energy: -296.755813 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -296.755813 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -296.755813 (E_RNA) where: Base-Base interactions energy: -151.481 where: short stacking energy: -87.510 Base-Backbone interact. energy: -0.961 local terms energy: -144.313783 where: bonds (distance) C4'-P energy: -31.877 bonds (distance) P-C4' energy: -35.915 flat angles C4'-P-C4' energy: -37.888 flat angles P-C4'-P energy: -29.288 tors. eta vs tors. theta energy: -9.345 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: 10, replica: 10 ===================================== Write number: 421 Temperature: 1.350000 Total energy: -197.649208 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -197.649208 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -197.649208 (E_RNA) where: Base-Base interactions energy: -83.695 where: short stacking energy: -70.225 Base-Backbone interact. energy: -0.350 local terms energy: -113.603927 where: bonds (distance) C4'-P energy: -21.414 bonds (distance) P-C4' energy: -31.175 flat angles C4'-P-C4' energy: -33.505 flat angles P-C4'-P energy: -19.925 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: 7 ===================================== Write number: 422 Temperature: 0.900000 Total energy: -698.962202 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -698.962202 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -698.962202 (E_RNA) where: Base-Base interactions energy: -487.093 where: short stacking energy: -208.879 Base-Backbone interact. energy: -0.481 local terms energy: -211.388235 where: bonds (distance) C4'-P energy: -39.014 bonds (distance) P-C4' energy: -33.006 flat angles C4'-P-C4' energy: -45.424 flat angles P-C4'-P energy: -29.588 tors. eta vs tors. theta energy: -64.356 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: 422 Temperature: 0.950000 Total energy: -681.205886 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -681.205886 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -681.205886 (E_RNA) where: Base-Base interactions energy: -452.399 where: short stacking energy: -190.706 Base-Backbone interact. energy: 0.869 local terms energy: -229.676568 where: bonds (distance) C4'-P energy: -43.261 bonds (distance) P-C4' energy: -43.589 flat angles C4'-P-C4' energy: -45.045 flat angles P-C4'-P energy: -37.222 tors. eta vs tors. theta energy: -60.560 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 422 Temperature: 1.000000 Total energy: -661.664553 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -661.664553 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -661.664553 (E_RNA) where: Base-Base interactions energy: -465.114 where: short stacking energy: -188.767 Base-Backbone interact. energy: -0.391 local terms energy: -196.159563 where: bonds (distance) C4'-P energy: -36.744 bonds (distance) P-C4' energy: -32.023 flat angles C4'-P-C4' energy: -40.354 flat angles P-C4'-P energy: -32.481 tors. eta vs tors. theta energy: -54.557 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: 4, replica: 2 ===================================== Write number: 422 Temperature: 1.050000 Total energy: -628.662385 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -628.662385 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -628.662385 (E_RNA) where: Base-Base interactions energy: -423.541 where: short stacking energy: -195.175 Base-Backbone interact. energy: -0.333 local terms energy: -204.788277 where: bonds (distance) C4'-P energy: -34.010 bonds (distance) P-C4' energy: -36.275 flat angles C4'-P-C4' energy: -40.172 flat angles P-C4'-P energy: -25.245 tors. eta vs tors. theta energy: -69.086 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: 6 ===================================== Write number: 422 Temperature: 1.100000 Total energy: -583.057754 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.057754 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.057754 (E_RNA) where: Base-Base interactions energy: -379.919 where: short stacking energy: -181.050 Base-Backbone interact. energy: -1.041 local terms energy: -202.098144 where: bonds (distance) C4'-P energy: -33.355 bonds (distance) P-C4' energy: -46.790 flat angles C4'-P-C4' energy: -43.820 flat angles P-C4'-P energy: -30.996 tors. eta vs tors. theta energy: -47.137 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 422 Temperature: 1.150000 Total energy: -508.297508 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.297508 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.297508 (E_RNA) where: Base-Base interactions energy: -323.493 where: short stacking energy: -146.353 Base-Backbone interact. energy: 1.585 local terms energy: -186.389114 where: bonds (distance) C4'-P energy: -38.983 bonds (distance) P-C4' energy: -42.872 flat angles C4'-P-C4' energy: -33.554 flat angles P-C4'-P energy: -32.268 tors. eta vs tors. theta energy: -38.712 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 422 Temperature: 1.200000 Total energy: -409.050839 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -409.050839 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -409.050839 (E_RNA) where: Base-Base interactions energy: -257.027 where: short stacking energy: -130.823 Base-Backbone interact. energy: 0.151 local terms energy: -152.174737 where: bonds (distance) C4'-P energy: -28.757 bonds (distance) P-C4' energy: -33.464 flat angles C4'-P-C4' energy: -32.746 flat angles P-C4'-P energy: -29.278 tors. eta vs tors. theta energy: -27.930 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 422 Temperature: 1.250000 Total energy: -354.955636 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -354.955636 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -354.955636 (E_RNA) where: Base-Base interactions energy: -208.152 where: short stacking energy: -86.251 Base-Backbone interact. energy: -1.519 local terms energy: -145.284258 where: bonds (distance) C4'-P energy: -42.317 bonds (distance) P-C4' energy: -30.097 flat angles C4'-P-C4' energy: -38.242 flat angles P-C4'-P energy: -22.668 tors. eta vs tors. theta energy: -11.961 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: 9 ===================================== Write number: 422 Temperature: 1.300000 Total energy: -305.384574 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -305.384574 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -305.384574 (E_RNA) where: Base-Base interactions energy: -170.335 where: short stacking energy: -87.725 Base-Backbone interact. energy: -1.381 local terms energy: -133.668867 where: bonds (distance) C4'-P energy: -38.287 bonds (distance) P-C4' energy: -34.917 flat angles C4'-P-C4' energy: -32.897 flat angles P-C4'-P energy: -16.972 tors. eta vs tors. theta energy: -10.596 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 422 Temperature: 1.350000 Total energy: -196.158136 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -196.158136 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -196.158136 (E_RNA) where: Base-Base interactions energy: -82.516 where: short stacking energy: -78.721 Base-Backbone interact. energy: -1.732 local terms energy: -111.909823 where: bonds (distance) C4'-P energy: -20.989 bonds (distance) P-C4' energy: -43.322 flat angles C4'-P-C4' energy: -32.995 flat angles P-C4'-P energy: -14.219 tors. eta vs tors. theta energy: -0.385 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 423 Temperature: 0.900000 Total energy: -698.809420 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -698.809420 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -698.809420 (E_RNA) where: Base-Base interactions energy: -473.256 where: short stacking energy: -196.664 Base-Backbone interact. energy: -0.097 local terms energy: -225.456671 where: bonds (distance) C4'-P energy: -42.491 bonds (distance) P-C4' energy: -42.960 flat angles C4'-P-C4' energy: -40.131 flat angles P-C4'-P energy: -36.982 tors. eta vs tors. theta energy: -62.893 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: 2, replica: 4 ===================================== Write number: 423 Temperature: 0.950000 Total energy: -674.875645 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -674.875645 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -674.875645 (E_RNA) where: Base-Base interactions energy: -471.764 where: short stacking energy: -187.783 Base-Backbone interact. energy: -1.604 local terms energy: -201.507360 where: bonds (distance) C4'-P energy: -33.821 bonds (distance) P-C4' energy: -43.096 flat angles C4'-P-C4' energy: -41.704 flat angles P-C4'-P energy: -29.321 tors. eta vs tors. theta energy: -53.564 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 423 Temperature: 1.000000 Total energy: -666.718588 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -666.718588 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -666.718588 (E_RNA) where: Base-Base interactions energy: -448.106 where: short stacking energy: -193.319 Base-Backbone interact. energy: -0.504 local terms energy: -218.108481 where: bonds (distance) C4'-P energy: -44.873 bonds (distance) P-C4' energy: -41.010 flat angles C4'-P-C4' energy: -44.391 flat angles P-C4'-P energy: -32.754 tors. eta vs tors. theta energy: -55.081 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 423 Temperature: 1.050000 Total energy: -624.681648 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -624.681648 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -624.681648 (E_RNA) where: Base-Base interactions energy: -408.253 where: short stacking energy: -191.713 Base-Backbone interact. energy: -0.076 local terms energy: -216.352507 where: bonds (distance) C4'-P energy: -40.207 bonds (distance) P-C4' energy: -40.160 flat angles C4'-P-C4' energy: -45.583 flat angles P-C4'-P energy: -27.498 tors. eta vs tors. theta energy: -62.904 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 423 Temperature: 1.100000 Total energy: -572.324582 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.324582 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.324582 (E_RNA) where: Base-Base interactions energy: -384.647 where: short stacking energy: -174.278 Base-Backbone interact. energy: -0.499 local terms energy: -187.178705 where: bonds (distance) C4'-P energy: -28.805 bonds (distance) P-C4' energy: -37.592 flat angles C4'-P-C4' energy: -41.220 flat angles P-C4'-P energy: -30.929 tors. eta vs tors. theta energy: -48.633 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: 423 Temperature: 1.150000 Total energy: -530.427650 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.427650 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.427650 (E_RNA) where: Base-Base interactions energy: -357.400 where: short stacking energy: -142.935 Base-Backbone interact. energy: 2.239 local terms energy: -175.266689 where: bonds (distance) C4'-P energy: -37.112 bonds (distance) P-C4' energy: -35.100 flat angles C4'-P-C4' energy: -40.502 flat angles P-C4'-P energy: -27.141 tors. eta vs tors. theta energy: -35.412 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: 7, replica: 5 ===================================== Write number: 423 Temperature: 1.200000 Total energy: -433.173227 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -433.173227 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -433.173227 (E_RNA) where: Base-Base interactions energy: -269.609 where: short stacking energy: -119.072 Base-Backbone interact. energy: -1.884 local terms energy: -161.680071 where: bonds (distance) C4'-P energy: -37.623 bonds (distance) P-C4' energy: -39.500 flat angles C4'-P-C4' energy: -32.498 flat angles P-C4'-P energy: -23.969 tors. eta vs tors. theta energy: -28.090 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: 8 ===================================== Write number: 423 Temperature: 1.250000 Total energy: -388.624257 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -388.624257 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -388.624257 (E_RNA) where: Base-Base interactions energy: -233.630 where: short stacking energy: -101.012 Base-Backbone interact. energy: -0.671 local terms energy: -154.322895 where: bonds (distance) C4'-P energy: -43.421 bonds (distance) P-C4' energy: -31.311 flat angles C4'-P-C4' energy: -43.560 flat angles P-C4'-P energy: -21.311 tors. eta vs tors. theta energy: -14.721 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 423 Temperature: 1.300000 Total energy: -355.846539 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -355.846539 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -355.846539 (E_RNA) where: Base-Base interactions energy: -200.732 where: short stacking energy: -96.035 Base-Backbone interact. energy: -1.762 local terms energy: -153.352635 where: bonds (distance) C4'-P energy: -31.257 bonds (distance) P-C4' energy: -36.673 flat angles C4'-P-C4' energy: -40.229 flat angles P-C4'-P energy: -26.349 tors. eta vs tors. theta energy: -18.845 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 423 Temperature: 1.350000 Total energy: -173.437344 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -173.437344 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -173.437344 (E_RNA) where: Base-Base interactions energy: -63.928 where: short stacking energy: -63.720 Base-Backbone interact. energy: 0.076 local terms energy: -109.584812 where: bonds (distance) C4'-P energy: -24.247 bonds (distance) P-C4' energy: -35.211 flat angles C4'-P-C4' energy: -28.420 flat angles P-C4'-P energy: -24.263 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: 7 ===================================== Write number: 424 Temperature: 0.900000 Total energy: -695.524124 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -695.524124 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -695.524124 (E_RNA) where: Base-Base interactions energy: -475.695 where: short stacking energy: -207.614 Base-Backbone interact. energy: -0.218 local terms energy: -219.611510 where: bonds (distance) C4'-P energy: -35.105 bonds (distance) P-C4' energy: -46.521 flat angles C4'-P-C4' energy: -47.441 flat angles P-C4'-P energy: -32.110 tors. eta vs tors. theta energy: -58.434 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: 4 ===================================== Write number: 424 Temperature: 0.950000 Total energy: -656.008546 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -656.008546 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -656.008546 (E_RNA) where: Base-Base interactions energy: -446.539 where: short stacking energy: -181.357 Base-Backbone interact. energy: -0.773 local terms energy: -208.696961 where: bonds (distance) C4'-P energy: -41.865 bonds (distance) P-C4' energy: -43.864 flat angles C4'-P-C4' energy: -39.341 flat angles P-C4'-P energy: -29.815 tors. eta vs tors. theta energy: -53.812 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 424 Temperature: 1.000000 Total energy: -671.841946 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -671.841946 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -671.841946 (E_RNA) where: Base-Base interactions energy: -456.510 where: short stacking energy: -202.360 Base-Backbone interact. energy: -1.261 local terms energy: -214.070354 where: bonds (distance) C4'-P energy: -41.455 bonds (distance) P-C4' energy: -36.067 flat angles C4'-P-C4' energy: -41.021 flat angles P-C4'-P energy: -32.887 tors. eta vs tors. theta energy: -62.641 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 424 Temperature: 1.050000 Total energy: -613.139744 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -613.139744 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -613.139744 (E_RNA) where: Base-Base interactions energy: -428.250 where: short stacking energy: -180.469 Base-Backbone interact. energy: 0.894 local terms energy: -185.783968 where: bonds (distance) C4'-P energy: -28.340 bonds (distance) P-C4' energy: -36.438 flat angles C4'-P-C4' energy: -43.820 flat angles P-C4'-P energy: -23.826 tors. eta vs tors. theta energy: -53.360 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: 5, replica: 6 ===================================== Write number: 424 Temperature: 1.100000 Total energy: -576.512521 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.512521 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.512521 (E_RNA) where: Base-Base interactions energy: -385.767 where: short stacking energy: -165.950 Base-Backbone interact. energy: -0.250 local terms energy: -190.495071 where: bonds (distance) C4'-P energy: -39.145 bonds (distance) P-C4' energy: -38.132 flat angles C4'-P-C4' energy: -44.526 flat angles P-C4'-P energy: -29.886 tors. eta vs tors. theta energy: -38.806 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: 1 ===================================== Write number: 424 Temperature: 1.150000 Total energy: -538.785502 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.785502 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.785502 (E_RNA) where: Base-Base interactions energy: -360.373 where: short stacking energy: -160.509 Base-Backbone interact. energy: -0.201 local terms energy: -178.210626 where: bonds (distance) C4'-P energy: -38.903 bonds (distance) P-C4' energy: -35.519 flat angles C4'-P-C4' energy: -39.240 flat angles P-C4'-P energy: -21.607 tors. eta vs tors. theta energy: -42.941 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 424 Temperature: 1.200000 Total energy: -386.650938 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -386.650938 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -386.650938 (E_RNA) where: Base-Base interactions energy: -240.158 where: short stacking energy: -106.865 Base-Backbone interact. energy: 0.866 local terms energy: -147.358275 where: bonds (distance) C4'-P energy: -20.938 bonds (distance) P-C4' energy: -46.077 flat angles C4'-P-C4' energy: -34.165 flat angles P-C4'-P energy: -27.563 tors. eta vs tors. theta energy: -18.615 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 424 Temperature: 1.250000 Total energy: -403.340707 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -403.340707 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -403.340707 (E_RNA) where: Base-Base interactions energy: -253.927 where: short stacking energy: -123.782 Base-Backbone interact. energy: -0.674 local terms energy: -148.739185 where: bonds (distance) C4'-P energy: -36.661 bonds (distance) P-C4' energy: -33.070 flat angles C4'-P-C4' energy: -32.231 flat angles P-C4'-P energy: -17.849 tors. eta vs tors. theta energy: -28.929 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: 9 ===================================== Write number: 424 Temperature: 1.300000 Total energy: -310.190626 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -310.190626 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -310.190626 (E_RNA) where: Base-Base interactions energy: -181.965 where: short stacking energy: -88.546 Base-Backbone interact. energy: 0.067 local terms energy: -128.292590 where: bonds (distance) C4'-P energy: -31.453 bonds (distance) P-C4' energy: -29.827 flat angles C4'-P-C4' energy: -35.872 flat angles P-C4'-P energy: -20.371 tors. eta vs tors. theta energy: -10.769 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 424 Temperature: 1.350000 Total energy: -182.846628 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -182.846628 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -182.846628 (E_RNA) where: Base-Base interactions energy: -60.236 where: short stacking energy: -58.981 Base-Backbone interact. energy: -1.972 local terms energy: -120.638449 where: bonds (distance) C4'-P energy: -37.405 bonds (distance) P-C4' energy: -45.829 flat angles C4'-P-C4' energy: -21.944 flat angles P-C4'-P energy: -17.842 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: 1, replica: 7 ===================================== Write number: 425 Temperature: 0.900000 Total energy: -699.762046 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -699.762046 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -699.762046 (E_RNA) where: Base-Base interactions energy: -480.965 where: short stacking energy: -202.907 Base-Backbone interact. energy: 0.432 local terms energy: -219.229344 where: bonds (distance) C4'-P energy: -35.154 bonds (distance) P-C4' energy: -42.343 flat angles C4'-P-C4' energy: -48.091 flat angles P-C4'-P energy: -35.523 tors. eta vs tors. theta energy: -58.118 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: 2, replica: 3 ===================================== Write number: 425 Temperature: 0.950000 Total energy: -687.162380 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -687.162380 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -687.162380 (E_RNA) where: Base-Base interactions energy: -468.332 where: short stacking energy: -190.339 Base-Backbone interact. energy: -1.300 local terms energy: -217.531280 where: bonds (distance) C4'-P energy: -42.908 bonds (distance) P-C4' energy: -37.573 flat angles C4'-P-C4' energy: -45.315 flat angles P-C4'-P energy: -31.691 tors. eta vs tors. theta energy: -60.044 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 425 Temperature: 1.000000 Total energy: -650.797509 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -650.797509 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -650.797509 (E_RNA) where: Base-Base interactions energy: -449.210 where: short stacking energy: -192.075 Base-Backbone interact. energy: -2.344 local terms energy: -199.243612 where: bonds (distance) C4'-P energy: -36.704 bonds (distance) P-C4' energy: -33.713 flat angles C4'-P-C4' energy: -45.340 flat angles P-C4'-P energy: -28.582 tors. eta vs tors. theta energy: -54.905 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 425 Temperature: 1.050000 Total energy: -605.178406 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.178406 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.178406 (E_RNA) where: Base-Base interactions energy: -415.860 where: short stacking energy: -182.286 Base-Backbone interact. energy: -0.158 local terms energy: -189.159975 where: bonds (distance) C4'-P energy: -36.951 bonds (distance) P-C4' energy: -38.292 flat angles C4'-P-C4' energy: -37.133 flat angles P-C4'-P energy: -23.222 tors. eta vs tors. theta energy: -53.562 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 425 Temperature: 1.100000 Total energy: -603.860107 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.860107 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.860107 (E_RNA) where: Base-Base interactions energy: -398.157 where: short stacking energy: -174.907 Base-Backbone interact. energy: -0.302 local terms energy: -205.401003 where: bonds (distance) C4'-P energy: -41.418 bonds (distance) P-C4' energy: -36.308 flat angles C4'-P-C4' energy: -39.767 flat angles P-C4'-P energy: -31.118 tors. eta vs tors. theta energy: -56.790 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: 6, replica: 1 ===================================== Write number: 425 Temperature: 1.150000 Total energy: -498.451979 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -498.451979 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.451979 (E_RNA) where: Base-Base interactions energy: -340.095 where: short stacking energy: -139.783 Base-Backbone interact. energy: 1.612 local terms energy: -159.968992 where: bonds (distance) C4'-P energy: -32.519 bonds (distance) P-C4' energy: -27.715 flat angles C4'-P-C4' energy: -36.044 flat angles P-C4'-P energy: -26.272 tors. eta vs tors. theta energy: -37.419 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 425 Temperature: 1.200000 Total energy: -382.120942 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -382.120942 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -382.120942 (E_RNA) where: Base-Base interactions energy: -212.916 where: short stacking energy: -109.210 Base-Backbone interact. energy: -0.696 local terms energy: -168.509496 where: bonds (distance) C4'-P energy: -39.907 bonds (distance) P-C4' energy: -44.855 flat angles C4'-P-C4' energy: -35.738 flat angles P-C4'-P energy: -24.967 tors. eta vs tors. theta energy: -23.042 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: 8, replica: 5 ===================================== Write number: 425 Temperature: 1.250000 Total energy: -378.754309 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -378.754309 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -378.754309 (E_RNA) where: Base-Base interactions energy: -243.947 where: short stacking energy: -111.897 Base-Backbone interact. energy: 2.239 local terms energy: -137.046852 where: bonds (distance) C4'-P energy: -33.269 bonds (distance) P-C4' energy: -32.119 flat angles C4'-P-C4' energy: -40.396 flat angles P-C4'-P energy: -16.017 tors. eta vs tors. theta energy: -15.245 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 425 Temperature: 1.300000 Total energy: -283.916708 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -283.916708 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -283.916708 (E_RNA) where: Base-Base interactions energy: -175.098 where: short stacking energy: -94.672 Base-Backbone interact. energy: -0.323 local terms energy: -108.494866 where: bonds (distance) C4'-P energy: -25.041 bonds (distance) P-C4' energy: -29.828 flat angles C4'-P-C4' energy: -29.927 flat angles P-C4'-P energy: -16.310 tors. eta vs tors. theta energy: -7.389 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: 10, replica: 10 ===================================== Write number: 425 Temperature: 1.350000 Total energy: -185.810133 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -185.810133 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -185.810133 (E_RNA) where: Base-Base interactions energy: -75.271 where: short stacking energy: -62.669 Base-Backbone interact. energy: 4.889 local terms energy: -115.427205 where: bonds (distance) C4'-P energy: -21.934 bonds (distance) P-C4' energy: -43.350 flat angles C4'-P-C4' energy: -27.429 flat angles P-C4'-P energy: -15.236 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: 3 ===================================== Write number: 426 Temperature: 0.900000 Total energy: -713.285677 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -713.285677 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -713.285677 (E_RNA) where: Base-Base interactions energy: -491.565 where: short stacking energy: -204.695 Base-Backbone interact. energy: -1.677 local terms energy: -220.043220 where: bonds (distance) C4'-P energy: -44.569 bonds (distance) P-C4' energy: -39.860 flat angles C4'-P-C4' energy: -44.982 flat angles P-C4'-P energy: -31.144 tors. eta vs tors. theta energy: -59.487 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 426 Temperature: 0.950000 Total energy: -684.610733 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -684.610733 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -684.610733 (E_RNA) where: Base-Base interactions energy: -459.876 where: short stacking energy: -195.094 Base-Backbone interact. energy: -0.644 local terms energy: -224.090704 where: bonds (distance) C4'-P energy: -40.119 bonds (distance) P-C4' energy: -36.391 flat angles C4'-P-C4' energy: -42.836 flat angles P-C4'-P energy: -38.725 tors. eta vs tors. theta energy: -66.019 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 426 Temperature: 1.000000 Total energy: -654.448480 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -654.448480 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -654.448480 (E_RNA) where: Base-Base interactions energy: -444.573 where: short stacking energy: -184.901 Base-Backbone interact. energy: -0.403 local terms energy: -209.471870 where: bonds (distance) C4'-P energy: -42.166 bonds (distance) P-C4' energy: -36.755 flat angles C4'-P-C4' energy: -45.186 flat angles P-C4'-P energy: -31.645 tors. eta vs tors. theta energy: -53.719 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 426 Temperature: 1.050000 Total energy: -614.924506 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -614.924506 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -614.924506 (E_RNA) where: Base-Base interactions energy: -421.020 where: short stacking energy: -182.774 Base-Backbone interact. energy: -1.548 local terms energy: -192.356804 where: bonds (distance) C4'-P energy: -37.281 bonds (distance) P-C4' energy: -33.855 flat angles C4'-P-C4' energy: -37.623 flat angles P-C4'-P energy: -29.239 tors. eta vs tors. theta energy: -54.358 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 426 Temperature: 1.100000 Total energy: -592.054347 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.054347 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.054347 (E_RNA) where: Base-Base interactions energy: -392.580 where: short stacking energy: -176.478 Base-Backbone interact. energy: -0.124 local terms energy: -199.350829 where: bonds (distance) C4'-P energy: -40.749 bonds (distance) P-C4' energy: -33.924 flat angles C4'-P-C4' energy: -38.036 flat angles P-C4'-P energy: -28.556 tors. eta vs tors. theta energy: -58.085 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: 1 ===================================== Write number: 426 Temperature: 1.150000 Total energy: -517.583835 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.583835 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.583835 (E_RNA) where: Base-Base interactions energy: -351.749 where: short stacking energy: -146.664 Base-Backbone interact. energy: 0.261 local terms energy: -166.095370 where: bonds (distance) C4'-P energy: -32.702 bonds (distance) P-C4' energy: -31.983 flat angles C4'-P-C4' energy: -42.406 flat angles P-C4'-P energy: -23.953 tors. eta vs tors. theta energy: -35.051 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: 5 ===================================== Write number: 426 Temperature: 1.200000 Total energy: -396.343664 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -396.343664 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -396.343664 (E_RNA) where: Base-Base interactions energy: -245.787 where: short stacking energy: -101.849 Base-Backbone interact. energy: -0.394 local terms energy: -150.162622 where: bonds (distance) C4'-P energy: -40.879 bonds (distance) P-C4' energy: -26.127 flat angles C4'-P-C4' energy: -39.585 flat angles P-C4'-P energy: -21.587 tors. eta vs tors. theta energy: -21.984 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 426 Temperature: 1.250000 Total energy: -391.140721 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -391.140721 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -391.140721 (E_RNA) where: Base-Base interactions energy: -243.511 where: short stacking energy: -100.963 Base-Backbone interact. energy: 1.586 local terms energy: -149.216562 where: bonds (distance) C4'-P energy: -34.277 bonds (distance) P-C4' energy: -36.955 flat angles C4'-P-C4' energy: -30.307 flat angles P-C4'-P energy: -27.950 tors. eta vs tors. theta energy: -19.728 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: 9, replica: 9 ===================================== Write number: 426 Temperature: 1.300000 Total energy: -287.038474 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -287.038474 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -287.038474 (E_RNA) where: Base-Base interactions energy: -166.741 where: short stacking energy: -92.079 Base-Backbone interact. energy: -0.369 local terms energy: -119.928513 where: bonds (distance) C4'-P energy: -34.208 bonds (distance) P-C4' energy: -31.154 flat angles C4'-P-C4' energy: -37.760 flat angles P-C4'-P energy: -13.019 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: 10, replica: 10 ===================================== Write number: 426 Temperature: 1.350000 Total energy: -185.196746 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -185.196746 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -185.196746 (E_RNA) where: Base-Base interactions energy: -75.365 where: short stacking energy: -70.649 Base-Backbone interact. energy: 1.691 local terms energy: -111.522864 where: bonds (distance) C4'-P energy: -27.674 bonds (distance) P-C4' energy: -31.597 flat angles C4'-P-C4' energy: -25.009 flat angles P-C4'-P energy: -18.181 tors. eta vs tors. theta energy: -9.062 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 427 Temperature: 0.900000 Total energy: -719.319577 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -719.319577 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -719.319577 (E_RNA) where: Base-Base interactions energy: -500.144 where: short stacking energy: -197.796 Base-Backbone interact. energy: -1.476 local terms energy: -217.700003 where: bonds (distance) C4'-P energy: -37.225 bonds (distance) P-C4' energy: -43.159 flat angles C4'-P-C4' energy: -49.634 flat angles P-C4'-P energy: -24.479 tors. eta vs tors. theta energy: -63.202 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: 2, replica: 4 ===================================== Write number: 427 Temperature: 0.950000 Total energy: -669.372071 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -669.372071 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -669.372071 (E_RNA) where: Base-Base interactions energy: -476.371 where: short stacking energy: -183.613 Base-Backbone interact. energy: -0.233 local terms energy: -192.768035 where: bonds (distance) C4'-P energy: -32.184 bonds (distance) P-C4' energy: -36.441 flat angles C4'-P-C4' energy: -39.740 flat angles P-C4'-P energy: -34.890 tors. eta vs tors. theta energy: -49.513 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 427 Temperature: 1.000000 Total energy: -656.269574 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -656.269574 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -656.269574 (E_RNA) where: Base-Base interactions energy: -449.969 where: short stacking energy: -204.013 Base-Backbone interact. energy: -0.798 local terms energy: -205.502277 where: bonds (distance) C4'-P energy: -35.899 bonds (distance) P-C4' energy: -38.442 flat angles C4'-P-C4' energy: -38.026 flat angles P-C4'-P energy: -33.277 tors. eta vs tors. theta energy: -59.859 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 427 Temperature: 1.050000 Total energy: -621.927828 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -621.927828 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -621.927828 (E_RNA) where: Base-Base interactions energy: -418.085 where: short stacking energy: -187.811 Base-Backbone interact. energy: -3.405 local terms energy: -200.438555 where: bonds (distance) C4'-P energy: -39.569 bonds (distance) P-C4' energy: -36.919 flat angles C4'-P-C4' energy: -45.185 flat angles P-C4'-P energy: -23.904 tors. eta vs tors. theta energy: -54.862 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: 5, replica: 2 ===================================== Write number: 427 Temperature: 1.100000 Total energy: -589.463280 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.463280 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.463280 (E_RNA) where: Base-Base interactions energy: -400.232 where: short stacking energy: -180.718 Base-Backbone interact. energy: -0.425 local terms energy: -188.806699 where: bonds (distance) C4'-P energy: -32.980 bonds (distance) P-C4' energy: -33.317 flat angles C4'-P-C4' energy: -40.384 flat angles P-C4'-P energy: -25.454 tors. eta vs tors. theta energy: -56.671 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: 1 ===================================== Write number: 427 Temperature: 1.150000 Total energy: -525.936316 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.936316 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.936316 (E_RNA) where: Base-Base interactions energy: -355.659 where: short stacking energy: -147.903 Base-Backbone interact. energy: -0.659 local terms energy: -169.618177 where: bonds (distance) C4'-P energy: -35.491 bonds (distance) P-C4' energy: -42.306 flat angles C4'-P-C4' energy: -35.137 flat angles P-C4'-P energy: -25.776 tors. eta vs tors. theta energy: -30.909 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: 5 ===================================== Write number: 427 Temperature: 1.200000 Total energy: -408.659011 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -408.659011 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -408.659011 (E_RNA) where: Base-Base interactions energy: -248.771 where: short stacking energy: -132.880 Base-Backbone interact. energy: -0.394 local terms energy: -159.494030 where: bonds (distance) C4'-P energy: -29.924 bonds (distance) P-C4' energy: -33.704 flat angles C4'-P-C4' energy: -34.453 flat angles P-C4'-P energy: -31.805 tors. eta vs tors. theta energy: -29.608 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: 8, replica: 9 ===================================== Write number: 427 Temperature: 1.250000 Total energy: -379.065365 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -379.065365 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -379.065365 (E_RNA) where: Base-Base interactions energy: -237.923 where: short stacking energy: -97.728 Base-Backbone interact. energy: -1.245 local terms energy: -139.896788 where: bonds (distance) C4'-P energy: -30.874 bonds (distance) P-C4' energy: -38.480 flat angles C4'-P-C4' energy: -30.780 flat angles P-C4'-P energy: -19.884 tors. eta vs tors. theta energy: -19.880 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 427 Temperature: 1.300000 Total energy: -375.304099 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -375.304099 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -375.304099 (E_RNA) where: Base-Base interactions energy: -227.834 where: short stacking energy: -109.847 Base-Backbone interact. energy: -0.533 local terms energy: -146.937137 where: bonds (distance) C4'-P energy: -28.613 bonds (distance) P-C4' energy: -35.086 flat angles C4'-P-C4' energy: -29.208 flat angles P-C4'-P energy: -23.372 tors. eta vs tors. theta energy: -30.657 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 427 Temperature: 1.350000 Total energy: -185.063382 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -185.063382 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -185.063382 (E_RNA) where: Base-Base interactions energy: -75.470 where: short stacking energy: -59.984 Base-Backbone interact. energy: 0.409 local terms energy: -110.001811 where: bonds (distance) C4'-P energy: -32.265 bonds (distance) P-C4' energy: -26.303 flat angles C4'-P-C4' energy: -31.716 flat angles P-C4'-P energy: -21.331 tors. eta vs tors. theta energy: 1.612 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: 1, replica: 4 ===================================== Write number: 428 Temperature: 0.900000 Total energy: -692.611854 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -692.611854 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -692.611854 (E_RNA) where: Base-Base interactions energy: -469.726 where: short stacking energy: -199.127 Base-Backbone interact. energy: -0.517 local terms energy: -222.369502 where: bonds (distance) C4'-P energy: -41.922 bonds (distance) P-C4' energy: -45.071 flat angles C4'-P-C4' energy: -46.135 flat angles P-C4'-P energy: -32.839 tors. eta vs tors. theta energy: -56.403 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: 3 ===================================== Write number: 428 Temperature: 0.950000 Total energy: -689.545308 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -689.545308 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -689.545308 (E_RNA) where: Base-Base interactions energy: -476.856 where: short stacking energy: -193.129 Base-Backbone interact. energy: -0.654 local terms energy: -212.034876 where: bonds (distance) C4'-P energy: -32.953 bonds (distance) P-C4' energy: -45.238 flat angles C4'-P-C4' energy: -46.935 flat angles P-C4'-P energy: -29.204 tors. eta vs tors. theta energy: -57.705 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 428 Temperature: 1.000000 Total energy: -626.348102 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -626.348102 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -626.348102 (E_RNA) where: Base-Base interactions energy: -413.539 where: short stacking energy: -187.306 Base-Backbone interact. energy: 0.446 local terms energy: -213.255037 where: bonds (distance) C4'-P energy: -40.766 bonds (distance) P-C4' energy: -41.225 flat angles C4'-P-C4' energy: -40.828 flat angles P-C4'-P energy: -31.341 tors. eta vs tors. theta energy: -59.095 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 428 Temperature: 1.050000 Total energy: -648.199959 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -648.199959 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -648.199959 (E_RNA) where: Base-Base interactions energy: -453.566 where: short stacking energy: -202.654 Base-Backbone interact. energy: -0.853 local terms energy: -193.781298 where: bonds (distance) C4'-P energy: -26.891 bonds (distance) P-C4' energy: -38.071 flat angles C4'-P-C4' energy: -40.228 flat angles P-C4'-P energy: -29.651 tors. eta vs tors. theta energy: -58.940 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: 2 ===================================== Write number: 428 Temperature: 1.100000 Total energy: -613.285615 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -613.285615 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -613.285615 (E_RNA) where: Base-Base interactions energy: -405.461 where: short stacking energy: -190.045 Base-Backbone interact. energy: -0.036 local terms energy: -207.788573 where: bonds (distance) C4'-P energy: -38.227 bonds (distance) P-C4' energy: -39.325 flat angles C4'-P-C4' energy: -37.391 flat angles P-C4'-P energy: -30.749 tors. eta vs tors. theta energy: -62.097 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 428 Temperature: 1.150000 Total energy: -509.453988 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -509.453988 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.453988 (E_RNA) where: Base-Base interactions energy: -331.850 where: short stacking energy: -156.231 Base-Backbone interact. energy: -1.431 local terms energy: -176.172759 where: bonds (distance) C4'-P energy: -29.661 bonds (distance) P-C4' energy: -38.494 flat angles C4'-P-C4' energy: -45.318 flat angles P-C4'-P energy: -17.174 tors. eta vs tors. theta energy: -45.525 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: 9 ===================================== Write number: 428 Temperature: 1.200000 Total energy: -439.432459 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -439.432459 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -439.432459 (E_RNA) where: Base-Base interactions energy: -281.978 where: short stacking energy: -122.358 Base-Backbone interact. energy: 0.506 local terms energy: -157.960886 where: bonds (distance) C4'-P energy: -41.868 bonds (distance) P-C4' energy: -31.481 flat angles C4'-P-C4' energy: -38.207 flat angles P-C4'-P energy: -18.512 tors. eta vs tors. theta energy: -27.894 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: 5 ===================================== Write number: 428 Temperature: 1.250000 Total energy: -387.643079 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -387.643079 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -387.643079 (E_RNA) where: Base-Base interactions energy: -243.277 where: short stacking energy: -110.455 Base-Backbone interact. energy: -1.218 local terms energy: -143.148918 where: bonds (distance) C4'-P energy: -25.887 bonds (distance) P-C4' energy: -45.630 flat angles C4'-P-C4' energy: -31.049 flat angles P-C4'-P energy: -18.685 tors. eta vs tors. theta energy: -21.898 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 428 Temperature: 1.300000 Total energy: -433.640407 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -433.640407 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -433.640407 (E_RNA) where: Base-Base interactions energy: -273.173 where: short stacking energy: -126.350 Base-Backbone interact. energy: -0.432 local terms energy: -160.035088 where: bonds (distance) C4'-P energy: -30.723 bonds (distance) P-C4' energy: -32.076 flat angles C4'-P-C4' energy: -38.229 flat angles P-C4'-P energy: -26.572 tors. eta vs tors. theta energy: -32.435 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: 10 ===================================== Write number: 428 Temperature: 1.350000 Total energy: -193.151622 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -193.151622 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -193.151622 (E_RNA) where: Base-Base interactions energy: -69.947 where: short stacking energy: -62.390 Base-Backbone interact. energy: 1.752 local terms energy: -124.957107 where: bonds (distance) C4'-P energy: -29.761 bonds (distance) P-C4' energy: -40.318 flat angles C4'-P-C4' energy: -28.766 flat angles P-C4'-P energy: -21.380 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: 1, replica: 4 ===================================== Write number: 429 Temperature: 0.900000 Total energy: -682.020418 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -682.020418 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -682.020418 (E_RNA) where: Base-Base interactions energy: -473.691 where: short stacking energy: -191.271 Base-Backbone interact. energy: -0.602 local terms energy: -207.726948 where: bonds (distance) C4'-P energy: -43.175 bonds (distance) P-C4' energy: -42.341 flat angles C4'-P-C4' energy: -42.261 flat angles P-C4'-P energy: -28.208 tors. eta vs tors. theta energy: -51.741 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 429 Temperature: 0.950000 Total energy: -694.392984 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -694.392984 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -694.392984 (E_RNA) where: Base-Base interactions energy: -474.438 where: short stacking energy: -184.281 Base-Backbone interact. energy: -0.254 local terms energy: -219.700750 where: bonds (distance) C4'-P energy: -46.760 bonds (distance) P-C4' energy: -41.356 flat angles C4'-P-C4' energy: -42.216 flat angles P-C4'-P energy: -33.313 tors. eta vs tors. theta energy: -56.056 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: 6 ===================================== Write number: 429 Temperature: 1.000000 Total energy: -618.739353 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -618.739353 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -618.739353 (E_RNA) where: Base-Base interactions energy: -414.113 where: short stacking energy: -180.322 Base-Backbone interact. energy: -0.726 local terms energy: -203.900610 where: bonds (distance) C4'-P energy: -37.551 bonds (distance) P-C4' energy: -32.749 flat angles C4'-P-C4' energy: -46.212 flat angles P-C4'-P energy: -31.857 tors. eta vs tors. theta energy: -55.532 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: 7 ===================================== Write number: 429 Temperature: 1.050000 Total energy: -648.737068 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -648.737068 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -648.737068 (E_RNA) where: Base-Base interactions energy: -451.806 where: short stacking energy: -194.346 Base-Backbone interact. energy: -0.587 local terms energy: -196.344958 where: bonds (distance) C4'-P energy: -38.826 bonds (distance) P-C4' energy: -39.097 flat angles C4'-P-C4' energy: -34.189 flat angles P-C4'-P energy: -24.316 tors. eta vs tors. theta energy: -59.918 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 429 Temperature: 1.100000 Total energy: -596.591582 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.591582 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.591582 (E_RNA) where: Base-Base interactions energy: -397.576 where: short stacking energy: -176.000 Base-Backbone interact. energy: -0.592 local terms energy: -198.424237 where: bonds (distance) C4'-P energy: -26.757 bonds (distance) P-C4' energy: -39.125 flat angles C4'-P-C4' energy: -39.856 flat angles P-C4'-P energy: -32.771 tors. eta vs tors. theta energy: -59.916 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: 429 Temperature: 1.150000 Total energy: -498.065049 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -498.065049 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.065049 (E_RNA) where: Base-Base interactions energy: -337.539 where: short stacking energy: -142.324 Base-Backbone interact. energy: -0.449 local terms energy: -160.076735 where: bonds (distance) C4'-P energy: -34.112 bonds (distance) P-C4' energy: -33.524 flat angles C4'-P-C4' energy: -31.884 flat angles P-C4'-P energy: -22.324 tors. eta vs tors. theta energy: -38.232 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 429 Temperature: 1.200000 Total energy: -451.533595 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -451.533595 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -451.533595 (E_RNA) where: Base-Base interactions energy: -287.473 where: short stacking energy: -130.679 Base-Backbone interact. energy: -0.584 local terms energy: -163.476494 where: bonds (distance) C4'-P energy: -31.854 bonds (distance) P-C4' energy: -34.109 flat angles C4'-P-C4' energy: -41.989 flat angles P-C4'-P energy: -25.323 tors. eta vs tors. theta energy: -30.203 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: 8 ===================================== Write number: 429 Temperature: 1.250000 Total energy: -374.655605 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -374.655605 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -374.655605 (E_RNA) where: Base-Base interactions energy: -223.478 where: short stacking energy: -113.771 Base-Backbone interact. energy: -0.549 local terms energy: -150.628914 where: bonds (distance) C4'-P energy: -31.407 bonds (distance) P-C4' energy: -35.177 flat angles C4'-P-C4' energy: -34.533 flat angles P-C4'-P energy: -17.130 tors. eta vs tors. theta energy: -32.383 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 429 Temperature: 1.300000 Total energy: -396.759035 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -396.759035 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -396.759035 (E_RNA) where: Base-Base interactions energy: -261.237 where: short stacking energy: -109.794 Base-Backbone interact. energy: -0.296 local terms energy: -135.226750 where: bonds (distance) C4'-P energy: -25.489 bonds (distance) P-C4' energy: -32.940 flat angles C4'-P-C4' energy: -29.108 flat angles P-C4'-P energy: -19.568 tors. eta vs tors. theta energy: -28.122 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: 10 ===================================== Write number: 429 Temperature: 1.350000 Total energy: -176.783880 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -176.783880 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -176.783880 (E_RNA) where: Base-Base interactions energy: -62.848 where: short stacking energy: -56.753 Base-Backbone interact. energy: -0.740 local terms energy: -113.195094 where: bonds (distance) C4'-P energy: -33.656 bonds (distance) P-C4' energy: -37.312 flat angles C4'-P-C4' energy: -25.495 flat angles P-C4'-P energy: -19.773 tors. eta vs tors. theta energy: 3.041 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 430 Temperature: 0.900000 Total energy: -703.390101 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -703.390101 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -703.390101 (E_RNA) where: Base-Base interactions energy: -484.936 where: short stacking energy: -205.868 Base-Backbone interact. energy: -0.932 local terms energy: -217.522739 where: bonds (distance) C4'-P energy: -40.358 bonds (distance) P-C4' energy: -42.653 flat angles C4'-P-C4' energy: -45.635 flat angles P-C4'-P energy: -31.757 tors. eta vs tors. theta energy: -57.119 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: 4 ===================================== Write number: 430 Temperature: 0.950000 Total energy: -680.664942 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -680.664942 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -680.664942 (E_RNA) where: Base-Base interactions energy: -466.755 where: short stacking energy: -191.109 Base-Backbone interact. energy: 0.596 local terms energy: -214.505478 where: bonds (distance) C4'-P energy: -42.790 bonds (distance) P-C4' energy: -38.749 flat angles C4'-P-C4' energy: -44.987 flat angles P-C4'-P energy: -28.972 tors. eta vs tors. theta energy: -59.008 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: 3, replica: 7 ===================================== Write number: 430 Temperature: 1.000000 Total energy: -672.013312 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -672.013312 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -672.013312 (E_RNA) where: Base-Base interactions energy: -459.208 where: short stacking energy: -199.602 Base-Backbone interact. energy: -0.168 local terms energy: -212.636762 where: bonds (distance) C4'-P energy: -37.830 bonds (distance) P-C4' energy: -39.945 flat angles C4'-P-C4' energy: -46.824 flat angles P-C4'-P energy: -26.965 tors. eta vs tors. theta energy: -61.073 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: 6 ===================================== Write number: 430 Temperature: 1.050000 Total energy: -641.004848 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -641.004848 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -641.004848 (E_RNA) where: Base-Base interactions energy: -434.586 where: short stacking energy: -174.602 Base-Backbone interact. energy: 0.132 local terms energy: -206.550943 where: bonds (distance) C4'-P energy: -43.836 bonds (distance) P-C4' energy: -39.772 flat angles C4'-P-C4' energy: -43.992 flat angles P-C4'-P energy: -23.893 tors. eta vs tors. theta energy: -55.058 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: 2 ===================================== Write number: 430 Temperature: 1.100000 Total energy: -634.536244 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -634.536244 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -634.536244 (E_RNA) where: Base-Base interactions energy: -426.006 where: short stacking energy: -192.198 Base-Backbone interact. energy: -0.110 local terms energy: -208.419947 where: bonds (distance) C4'-P energy: -39.170 bonds (distance) P-C4' energy: -41.296 flat angles C4'-P-C4' energy: -38.765 flat angles P-C4'-P energy: -30.839 tors. eta vs tors. theta energy: -58.349 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 430 Temperature: 1.150000 Total energy: -485.712653 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -485.712653 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -485.712653 (E_RNA) where: Base-Base interactions energy: -319.910 where: short stacking energy: -137.426 Base-Backbone interact. energy: -1.365 local terms energy: -164.437772 where: bonds (distance) C4'-P energy: -37.378 bonds (distance) P-C4' energy: -41.517 flat angles C4'-P-C4' energy: -34.107 flat angles P-C4'-P energy: -18.199 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: 7, replica: 9 ===================================== Write number: 430 Temperature: 1.200000 Total energy: -490.151120 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -490.151120 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.151120 (E_RNA) where: Base-Base interactions energy: -320.741 where: short stacking energy: -132.669 Base-Backbone interact. energy: -2.035 local terms energy: -167.375584 where: bonds (distance) C4'-P energy: -36.106 bonds (distance) P-C4' energy: -42.587 flat angles C4'-P-C4' energy: -35.414 flat angles P-C4'-P energy: -22.993 tors. eta vs tors. theta energy: -30.276 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 430 Temperature: 1.250000 Total energy: -389.175549 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -389.175549 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -389.175549 (E_RNA) where: Base-Base interactions energy: -244.191 where: short stacking energy: -120.250 Base-Backbone interact. energy: 2.728 local terms energy: -147.712481 where: bonds (distance) C4'-P energy: -30.255 bonds (distance) P-C4' energy: -40.331 flat angles C4'-P-C4' energy: -32.841 flat angles P-C4'-P energy: -18.240 tors. eta vs tors. theta energy: -26.045 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: 430 Temperature: 1.300000 Total energy: -422.876756 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -422.876756 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -422.876756 (E_RNA) where: Base-Base interactions energy: -264.193 where: short stacking energy: -129.640 Base-Backbone interact. energy: -0.490 local terms energy: -158.194342 where: bonds (distance) C4'-P energy: -33.081 bonds (distance) P-C4' energy: -35.215 flat angles C4'-P-C4' energy: -35.624 flat angles P-C4'-P energy: -26.031 tors. eta vs tors. theta energy: -28.243 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 430 Temperature: 1.350000 Total energy: -169.148200 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -169.148200 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -169.148200 (E_RNA) where: Base-Base interactions energy: -59.192 where: short stacking energy: -51.372 Base-Backbone interact. energy: -0.976 local terms energy: -108.980080 where: bonds (distance) C4'-P energy: -39.863 bonds (distance) P-C4' energy: -36.606 flat angles C4'-P-C4' energy: -27.885 flat angles P-C4'-P energy: -1.716 tors. eta vs tors. theta energy: -2.909 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: 3 ===================================== Write number: 431 Temperature: 0.900000 Total energy: -695.454609 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -695.454609 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -695.454609 (E_RNA) where: Base-Base interactions energy: -492.050 where: short stacking energy: -197.286 Base-Backbone interact. energy: -0.643 local terms energy: -202.761951 where: bonds (distance) C4'-P energy: -40.763 bonds (distance) P-C4' energy: -31.328 flat angles C4'-P-C4' energy: -43.581 flat angles P-C4'-P energy: -27.798 tors. eta vs tors. theta energy: -59.293 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: 4 ===================================== Write number: 431 Temperature: 0.950000 Total energy: -666.153434 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -666.153434 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -666.153434 (E_RNA) where: Base-Base interactions energy: -464.000 where: short stacking energy: -181.473 Base-Backbone interact. energy: -0.501 local terms energy: -201.652251 where: bonds (distance) C4'-P energy: -41.366 bonds (distance) P-C4' energy: -38.437 flat angles C4'-P-C4' energy: -41.175 flat angles P-C4'-P energy: -30.862 tors. eta vs tors. theta energy: -49.811 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 431 Temperature: 1.000000 Total energy: -659.368511 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -659.368511 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -659.368511 (E_RNA) where: Base-Base interactions energy: -452.052 where: short stacking energy: -191.127 Base-Backbone interact. energy: -0.233 local terms energy: -207.083153 where: bonds (distance) C4'-P energy: -34.659 bonds (distance) P-C4' energy: -43.783 flat angles C4'-P-C4' energy: -39.551 flat angles P-C4'-P energy: -31.184 tors. eta vs tors. theta energy: -57.906 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 431 Temperature: 1.050000 Total energy: -627.359374 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -627.359374 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -627.359374 (E_RNA) where: Base-Base interactions energy: -427.892 where: short stacking energy: -181.027 Base-Backbone interact. energy: 0.677 local terms energy: -200.144055 where: bonds (distance) C4'-P energy: -37.129 bonds (distance) P-C4' energy: -36.370 flat angles C4'-P-C4' energy: -39.519 flat angles P-C4'-P energy: -26.713 tors. eta vs tors. theta energy: -60.414 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 431 Temperature: 1.100000 Total energy: -618.694516 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -618.694516 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -618.694516 (E_RNA) where: Base-Base interactions energy: -412.077 where: short stacking energy: -170.727 Base-Backbone interact. energy: -0.707 local terms energy: -205.910723 where: bonds (distance) C4'-P energy: -39.924 bonds (distance) P-C4' energy: -38.391 flat angles C4'-P-C4' energy: -45.355 flat angles P-C4'-P energy: -30.732 tors. eta vs tors. theta energy: -51.508 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 431 Temperature: 1.150000 Total energy: -499.150380 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -499.150380 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.150380 (E_RNA) where: Base-Base interactions energy: -334.506 where: short stacking energy: -142.670 Base-Backbone interact. energy: -0.003 local terms energy: -164.640800 where: bonds (distance) C4'-P energy: -33.400 bonds (distance) P-C4' energy: -36.493 flat angles C4'-P-C4' energy: -35.104 flat angles P-C4'-P energy: -18.254 tors. eta vs tors. theta energy: -41.391 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 431 Temperature: 1.200000 Total energy: -462.167980 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -462.167980 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -462.167980 (E_RNA) where: Base-Base interactions energy: -303.515 where: short stacking energy: -142.096 Base-Backbone interact. energy: 0.000 local terms energy: -158.653154 where: bonds (distance) C4'-P energy: -35.560 bonds (distance) P-C4' energy: -30.655 flat angles C4'-P-C4' energy: -37.388 flat angles P-C4'-P energy: -24.941 tors. eta vs tors. theta energy: -30.110 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 431 Temperature: 1.250000 Total energy: -372.249327 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -372.249327 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -372.249327 (E_RNA) where: Base-Base interactions energy: -242.675 where: short stacking energy: -108.493 Base-Backbone interact. energy: -0.391 local terms energy: -129.182873 where: bonds (distance) C4'-P energy: -31.389 bonds (distance) P-C4' energy: -30.377 flat angles C4'-P-C4' energy: -28.225 flat angles P-C4'-P energy: -10.363 tors. eta vs tors. theta energy: -28.829 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: 8 ===================================== Write number: 431 Temperature: 1.300000 Total energy: -352.904251 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -352.904251 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -352.904251 (E_RNA) where: Base-Base interactions energy: -227.517 where: short stacking energy: -91.501 Base-Backbone interact. energy: 1.303 local terms energy: -126.690142 where: bonds (distance) C4'-P energy: -25.523 bonds (distance) P-C4' energy: -36.418 flat angles C4'-P-C4' energy: -37.777 flat angles P-C4'-P energy: -22.769 tors. eta vs tors. theta energy: -4.203 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 431 Temperature: 1.350000 Total energy: -203.073548 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -203.073548 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -203.073548 (E_RNA) where: Base-Base interactions energy: -92.674 where: short stacking energy: -68.559 Base-Backbone interact. energy: 1.426 local terms energy: -111.825358 where: bonds (distance) C4'-P energy: -30.929 bonds (distance) P-C4' energy: -27.958 flat angles C4'-P-C4' energy: -41.853 flat angles P-C4'-P energy: -11.637 tors. eta vs tors. theta energy: 0.552 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: 432 Temperature: 0.900000 Total energy: -688.237132 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -688.237132 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -688.237132 (E_RNA) where: Base-Base interactions energy: -464.580 where: short stacking energy: -195.657 Base-Backbone interact. energy: -0.758 local terms energy: -222.899204 where: bonds (distance) C4'-P energy: -38.570 bonds (distance) P-C4' energy: -45.411 flat angles C4'-P-C4' energy: -46.465 flat angles P-C4'-P energy: -35.955 tors. eta vs tors. theta energy: -56.498 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: 2, replica: 4 ===================================== Write number: 432 Temperature: 0.950000 Total energy: -689.042114 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -689.042114 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -689.042114 (E_RNA) where: Base-Base interactions energy: -470.880 where: short stacking energy: -184.607 Base-Backbone interact. energy: -1.062 local terms energy: -217.100166 where: bonds (distance) C4'-P energy: -39.629 bonds (distance) P-C4' energy: -45.795 flat angles C4'-P-C4' energy: -46.075 flat angles P-C4'-P energy: -34.268 tors. eta vs tors. theta energy: -51.333 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 432 Temperature: 1.000000 Total energy: -660.440980 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -660.440980 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -660.440980 (E_RNA) where: Base-Base interactions energy: -442.457 where: short stacking energy: -201.685 Base-Backbone interact. energy: -0.230 local terms energy: -217.754491 where: bonds (distance) C4'-P energy: -32.350 bonds (distance) P-C4' energy: -45.505 flat angles C4'-P-C4' energy: -44.288 flat angles P-C4'-P energy: -32.064 tors. eta vs tors. theta energy: -63.547 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 432 Temperature: 1.050000 Total energy: -636.579731 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -636.579731 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -636.579731 (E_RNA) where: Base-Base interactions energy: -421.348 where: short stacking energy: -193.604 Base-Backbone interact. energy: 1.572 local terms energy: -216.804419 where: bonds (distance) C4'-P energy: -36.490 bonds (distance) P-C4' energy: -41.592 flat angles C4'-P-C4' energy: -45.145 flat angles P-C4'-P energy: -32.097 tors. eta vs tors. theta energy: -61.481 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: 6 ===================================== Write number: 432 Temperature: 1.100000 Total energy: -593.312467 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.312467 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.312467 (E_RNA) where: Base-Base interactions energy: -402.050 where: short stacking energy: -176.929 Base-Backbone interact. energy: -0.043 local terms energy: -191.219379 where: bonds (distance) C4'-P energy: -39.298 bonds (distance) P-C4' energy: -39.670 flat angles C4'-P-C4' energy: -39.112 flat angles P-C4'-P energy: -26.593 tors. eta vs tors. theta energy: -46.547 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 432 Temperature: 1.150000 Total energy: -495.022485 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -495.022485 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.022485 (E_RNA) where: Base-Base interactions energy: -322.748 where: short stacking energy: -143.149 Base-Backbone interact. energy: 0.690 local terms energy: -172.964455 where: bonds (distance) C4'-P energy: -33.152 bonds (distance) P-C4' energy: -41.251 flat angles C4'-P-C4' energy: -42.916 flat angles P-C4'-P energy: -22.713 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: 7, replica: 1 ===================================== Write number: 432 Temperature: 1.200000 Total energy: -485.565533 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -485.565533 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -485.565533 (E_RNA) where: Base-Base interactions energy: -327.655 where: short stacking energy: -128.633 Base-Backbone interact. energy: -0.923 local terms energy: -156.987475 where: bonds (distance) C4'-P energy: -32.749 bonds (distance) P-C4' energy: -34.657 flat angles C4'-P-C4' energy: -37.069 flat angles P-C4'-P energy: -25.288 tors. eta vs tors. theta energy: -27.225 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 432 Temperature: 1.250000 Total energy: -403.985423 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -403.985423 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -403.985423 (E_RNA) where: Base-Base interactions energy: -258.044 where: short stacking energy: -127.056 Base-Backbone interact. energy: 2.569 local terms energy: -148.510418 where: bonds (distance) C4'-P energy: -37.637 bonds (distance) P-C4' energy: -21.315 flat angles C4'-P-C4' energy: -40.951 flat angles P-C4'-P energy: -20.860 tors. eta vs tors. theta energy: -27.747 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 432 Temperature: 1.300000 Total energy: -345.416765 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -345.416765 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -345.416765 (E_RNA) where: Base-Base interactions energy: -193.733 where: short stacking energy: -89.220 Base-Backbone interact. energy: 2.746 local terms energy: -154.430090 where: bonds (distance) C4'-P energy: -41.305 bonds (distance) P-C4' energy: -36.583 flat angles C4'-P-C4' energy: -35.781 flat angles P-C4'-P energy: -22.391 tors. eta vs tors. theta energy: -18.371 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 432 Temperature: 1.350000 Total energy: -198.140313 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -198.140313 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -198.140313 (E_RNA) where: Base-Base interactions energy: -90.401 where: short stacking energy: -55.613 Base-Backbone interact. energy: 1.643 local terms energy: -109.382570 where: bonds (distance) C4'-P energy: -28.788 bonds (distance) P-C4' energy: -29.868 flat angles C4'-P-C4' energy: -29.263 flat angles P-C4'-P energy: -18.088 tors. eta vs tors. theta energy: -3.375 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: 3 ===================================== Write number: 433 Temperature: 0.900000 Total energy: -688.158124 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -688.158124 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -688.158124 (E_RNA) where: Base-Base interactions energy: -469.144 where: short stacking energy: -179.525 Base-Backbone interact. energy: -1.076 local terms energy: -217.937596 where: bonds (distance) C4'-P energy: -39.411 bonds (distance) P-C4' energy: -43.593 flat angles C4'-P-C4' energy: -48.902 flat angles P-C4'-P energy: -28.108 tors. eta vs tors. theta energy: -57.923 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: 433 Temperature: 0.950000 Total energy: -675.975012 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -675.975012 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -675.975012 (E_RNA) where: Base-Base interactions energy: -453.219 where: short stacking energy: -178.344 Base-Backbone interact. energy: -0.610 local terms energy: -222.146346 where: bonds (distance) C4'-P energy: -38.679 bonds (distance) P-C4' energy: -43.525 flat angles C4'-P-C4' energy: -42.943 flat angles P-C4'-P energy: -35.162 tors. eta vs tors. theta energy: -61.837 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: 7 ===================================== Write number: 433 Temperature: 1.000000 Total energy: -642.916544 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -642.916544 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -642.916544 (E_RNA) where: Base-Base interactions energy: -442.378 where: short stacking energy: -184.175 Base-Backbone interact. energy: -0.771 local terms energy: -199.768264 where: bonds (distance) C4'-P energy: -35.561 bonds (distance) P-C4' energy: -37.239 flat angles C4'-P-C4' energy: -44.017 flat angles P-C4'-P energy: -25.174 tors. eta vs tors. theta energy: -57.777 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: 4, replica: 6 ===================================== Write number: 433 Temperature: 1.050000 Total energy: -622.000678 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -622.000678 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -622.000678 (E_RNA) where: Base-Base interactions energy: -413.049 where: short stacking energy: -170.144 Base-Backbone interact. energy: -0.774 local terms energy: -208.178097 where: bonds (distance) C4'-P energy: -40.310 bonds (distance) P-C4' energy: -43.684 flat angles C4'-P-C4' energy: -40.344 flat angles P-C4'-P energy: -34.429 tors. eta vs tors. theta energy: -49.410 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 433 Temperature: 1.100000 Total energy: -606.075671 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.075671 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.075671 (E_RNA) where: Base-Base interactions energy: -395.466 where: short stacking energy: -182.681 Base-Backbone interact. energy: -0.040 local terms energy: -210.569632 where: bonds (distance) C4'-P energy: -35.371 bonds (distance) P-C4' energy: -39.449 flat angles C4'-P-C4' energy: -41.962 flat angles P-C4'-P energy: -35.875 tors. eta vs tors. theta energy: -57.913 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: 1 ===================================== Write number: 433 Temperature: 1.150000 Total energy: -513.409942 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.409942 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.409942 (E_RNA) where: Base-Base interactions energy: -331.445 where: short stacking energy: -144.051 Base-Backbone interact. energy: -1.456 local terms energy: -180.509412 where: bonds (distance) C4'-P energy: -43.692 bonds (distance) P-C4' energy: -39.587 flat angles C4'-P-C4' energy: -37.453 flat angles P-C4'-P energy: -27.332 tors. eta vs tors. theta energy: -32.446 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: 7, replica: 9 ===================================== Write number: 433 Temperature: 1.200000 Total energy: -458.239600 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -458.239600 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -458.239600 (E_RNA) where: Base-Base interactions energy: -294.856 where: short stacking energy: -144.342 Base-Backbone interact. energy: 2.527 local terms energy: -165.910165 where: bonds (distance) C4'-P energy: -20.190 bonds (distance) P-C4' energy: -38.088 flat angles C4'-P-C4' energy: -45.242 flat angles P-C4'-P energy: -26.181 tors. eta vs tors. theta energy: -36.209 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 433 Temperature: 1.250000 Total energy: -387.135116 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -387.135116 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -387.135116 (E_RNA) where: Base-Base interactions energy: -223.228 where: short stacking energy: -107.787 Base-Backbone interact. energy: -0.363 local terms energy: -163.543627 where: bonds (distance) C4'-P energy: -33.546 bonds (distance) P-C4' energy: -45.297 flat angles C4'-P-C4' energy: -34.041 flat angles P-C4'-P energy: -27.992 tors. eta vs tors. theta energy: -22.668 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: 5 ===================================== Write number: 433 Temperature: 1.300000 Total energy: -355.428267 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -355.428267 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -355.428267 (E_RNA) where: Base-Base interactions energy: -212.816 where: short stacking energy: -109.232 Base-Backbone interact. energy: -0.242 local terms energy: -142.370304 where: bonds (distance) C4'-P energy: -26.794 bonds (distance) P-C4' energy: -34.210 flat angles C4'-P-C4' energy: -28.279 flat angles P-C4'-P energy: -30.247 tors. eta vs tors. theta energy: -22.841 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: 10, replica: 10 ===================================== Write number: 433 Temperature: 1.350000 Total energy: -196.214409 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -196.214409 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -196.214409 (E_RNA) where: Base-Base interactions energy: -81.540 where: short stacking energy: -74.566 Base-Backbone interact. energy: -0.641 local terms energy: -114.033918 where: bonds (distance) C4'-P energy: -34.649 bonds (distance) P-C4' energy: -35.152 flat angles C4'-P-C4' energy: -24.518 flat angles P-C4'-P energy: -12.785 tors. eta vs tors. theta energy: -6.931 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 434 Temperature: 0.900000 Total energy: -710.027004 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -710.027004 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -710.027004 (E_RNA) where: Base-Base interactions energy: -498.102 where: short stacking energy: -201.381 Base-Backbone interact. energy: -1.147 local terms energy: -210.778069 where: bonds (distance) C4'-P energy: -43.503 bonds (distance) P-C4' energy: -32.989 flat angles C4'-P-C4' energy: -46.520 flat angles P-C4'-P energy: -30.162 tors. eta vs tors. theta energy: -57.604 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: 3 ===================================== Write number: 434 Temperature: 0.950000 Total energy: -674.858175 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -674.858175 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -674.858175 (E_RNA) where: Base-Base interactions energy: -457.674 where: short stacking energy: -171.691 Base-Backbone interact. energy: -1.402 local terms energy: -215.782343 where: bonds (distance) C4'-P energy: -37.749 bonds (distance) P-C4' energy: -43.233 flat angles C4'-P-C4' energy: -49.914 flat angles P-C4'-P energy: -32.383 tors. eta vs tors. theta energy: -52.503 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: 7 ===================================== Write number: 434 Temperature: 1.000000 Total energy: -649.217845 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -649.217845 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -649.217845 (E_RNA) where: Base-Base interactions energy: -440.487 where: short stacking energy: -180.599 Base-Backbone interact. energy: -0.880 local terms energy: -207.850939 where: bonds (distance) C4'-P energy: -42.206 bonds (distance) P-C4' energy: -34.077 flat angles C4'-P-C4' energy: -43.483 flat angles P-C4'-P energy: -26.696 tors. eta vs tors. theta energy: -61.389 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: 6 ===================================== Write number: 434 Temperature: 1.050000 Total energy: -616.734227 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -616.734227 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -616.734227 (E_RNA) where: Base-Base interactions energy: -413.600 where: short stacking energy: -175.899 Base-Backbone interact. energy: 0.049 local terms energy: -203.182941 where: bonds (distance) C4'-P energy: -43.129 bonds (distance) P-C4' energy: -39.256 flat angles C4'-P-C4' energy: -40.701 flat angles P-C4'-P energy: -27.390 tors. eta vs tors. theta energy: -52.708 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 434 Temperature: 1.100000 Total energy: -609.744378 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.744378 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.744378 (E_RNA) where: Base-Base interactions energy: -399.934 where: short stacking energy: -188.556 Base-Backbone interact. energy: -0.129 local terms energy: -209.680519 where: bonds (distance) C4'-P energy: -44.810 bonds (distance) P-C4' energy: -36.854 flat angles C4'-P-C4' energy: -41.072 flat angles P-C4'-P energy: -24.895 tors. eta vs tors. theta energy: -62.049 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 434 Temperature: 1.150000 Total energy: -531.221260 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.221260 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.221260 (E_RNA) where: Base-Base interactions energy: -352.870 where: short stacking energy: -158.597 Base-Backbone interact. energy: -0.051 local terms energy: -178.299700 where: bonds (distance) C4'-P energy: -40.882 bonds (distance) P-C4' energy: -32.992 flat angles C4'-P-C4' energy: -38.034 flat angles P-C4'-P energy: -23.337 tors. eta vs tors. theta energy: -43.054 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: 434 Temperature: 1.200000 Total energy: -471.197290 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -471.197290 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -471.197290 (E_RNA) where: Base-Base interactions energy: -318.230 where: short stacking energy: -130.185 Base-Backbone interact. energy: -0.439 local terms energy: -152.527882 where: bonds (distance) C4'-P energy: -25.849 bonds (distance) P-C4' energy: -41.553 flat angles C4'-P-C4' energy: -24.365 flat angles P-C4'-P energy: -29.126 tors. eta vs tors. theta energy: -31.635 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 434 Temperature: 1.250000 Total energy: -368.153825 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -368.153825 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -368.153825 (E_RNA) where: Base-Base interactions energy: -224.275 where: short stacking energy: -115.715 Base-Backbone interact. energy: -0.042 local terms energy: -143.836905 where: bonds (distance) C4'-P energy: -35.081 bonds (distance) P-C4' energy: -35.449 flat angles C4'-P-C4' energy: -29.938 flat angles P-C4'-P energy: -20.539 tors. eta vs tors. theta energy: -22.830 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: 434 Temperature: 1.300000 Total energy: -353.375049 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -353.375049 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -353.375049 (E_RNA) where: Base-Base interactions energy: -195.888 where: short stacking energy: -96.654 Base-Backbone interact. energy: -1.081 local terms energy: -156.406314 where: bonds (distance) C4'-P energy: -35.250 bonds (distance) P-C4' energy: -41.735 flat angles C4'-P-C4' energy: -35.687 flat angles P-C4'-P energy: -23.110 tors. eta vs tors. theta energy: -20.625 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 434 Temperature: 1.350000 Total energy: -183.041252 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -183.041252 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -183.041252 (E_RNA) where: Base-Base interactions energy: -81.801 where: short stacking energy: -55.032 Base-Backbone interact. energy: -0.415 local terms energy: -100.825134 where: bonds (distance) C4'-P energy: -36.285 bonds (distance) P-C4' energy: -36.263 flat angles C4'-P-C4' energy: -17.904 flat angles P-C4'-P energy: -14.036 tors. eta vs tors. theta energy: 3.663 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 435 Temperature: 0.900000 Total energy: -693.835970 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -693.835970 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -693.835970 (E_RNA) where: Base-Base interactions energy: -493.526 where: short stacking energy: -198.330 Base-Backbone interact. energy: -0.907 local terms energy: -199.402801 where: bonds (distance) C4'-P energy: -35.123 bonds (distance) P-C4' energy: -36.092 flat angles C4'-P-C4' energy: -41.095 flat angles P-C4'-P energy: -30.882 tors. eta vs tors. theta energy: -56.211 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 435 Temperature: 0.950000 Total energy: -673.666505 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -673.666505 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -673.666505 (E_RNA) where: Base-Base interactions energy: -461.892 where: short stacking energy: -191.296 Base-Backbone interact. energy: -0.201 local terms energy: -211.572771 where: bonds (distance) C4'-P energy: -38.888 bonds (distance) P-C4' energy: -42.799 flat angles C4'-P-C4' energy: -38.033 flat angles P-C4'-P energy: -28.600 tors. eta vs tors. theta energy: -63.252 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: 3, replica: 7 ===================================== Write number: 435 Temperature: 1.000000 Total energy: -671.222896 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -671.222896 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -671.222896 (E_RNA) where: Base-Base interactions energy: -462.615 where: short stacking energy: -200.032 Base-Backbone interact. energy: -0.126 local terms energy: -208.481702 where: bonds (distance) C4'-P energy: -35.917 bonds (distance) P-C4' energy: -31.132 flat angles C4'-P-C4' energy: -45.305 flat angles P-C4'-P energy: -28.642 tors. eta vs tors. theta energy: -67.486 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: 2 ===================================== Write number: 435 Temperature: 1.050000 Total energy: -624.221083 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -624.221083 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -624.221083 (E_RNA) where: Base-Base interactions energy: -426.849 where: short stacking energy: -189.590 Base-Backbone interact. energy: -0.319 local terms energy: -197.052744 where: bonds (distance) C4'-P energy: -32.931 bonds (distance) P-C4' energy: -33.831 flat angles C4'-P-C4' energy: -42.981 flat angles P-C4'-P energy: -24.306 tors. eta vs tors. theta energy: -63.004 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: 5, replica: 6 ===================================== Write number: 435 Temperature: 1.100000 Total energy: -607.597381 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.597381 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.597381 (E_RNA) where: Base-Base interactions energy: -415.837 where: short stacking energy: -175.719 Base-Backbone interact. energy: -0.293 local terms energy: -191.467551 where: bonds (distance) C4'-P energy: -43.050 bonds (distance) P-C4' energy: -33.588 flat angles C4'-P-C4' energy: -41.210 flat angles P-C4'-P energy: -23.655 tors. eta vs tors. theta energy: -49.964 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 435 Temperature: 1.150000 Total energy: -519.617553 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.617553 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.617553 (E_RNA) where: Base-Base interactions energy: -348.912 where: short stacking energy: -160.376 Base-Backbone interact. energy: -0.023 local terms energy: -170.681803 where: bonds (distance) C4'-P energy: -38.617 bonds (distance) P-C4' energy: -42.562 flat angles C4'-P-C4' energy: -27.422 flat angles P-C4'-P energy: -23.276 tors. eta vs tors. theta energy: -38.805 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: 7, replica: 9 ===================================== Write number: 435 Temperature: 1.200000 Total energy: -490.180092 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -490.180092 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.180092 (E_RNA) where: Base-Base interactions energy: -334.357 where: short stacking energy: -133.245 Base-Backbone interact. energy: -0.766 local terms energy: -155.056574 where: bonds (distance) C4'-P energy: -35.785 bonds (distance) P-C4' energy: -32.593 flat angles C4'-P-C4' energy: -38.790 flat angles P-C4'-P energy: -16.798 tors. eta vs tors. theta energy: -31.090 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: 5 ===================================== Write number: 435 Temperature: 1.250000 Total energy: -400.932897 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -400.932897 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -400.932897 (E_RNA) where: Base-Base interactions energy: -226.273 where: short stacking energy: -108.680 Base-Backbone interact. energy: -1.311 local terms energy: -173.349394 where: bonds (distance) C4'-P energy: -38.968 bonds (distance) P-C4' energy: -40.994 flat angles C4'-P-C4' energy: -36.125 flat angles P-C4'-P energy: -25.253 tors. eta vs tors. theta energy: -32.008 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: 9, replica: 8 ===================================== Write number: 435 Temperature: 1.300000 Total energy: -352.024779 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -352.024779 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -352.024779 (E_RNA) where: Base-Base interactions energy: -223.013 where: short stacking energy: -99.643 Base-Backbone interact. energy: -1.376 local terms energy: -127.635463 where: bonds (distance) C4'-P energy: -29.573 bonds (distance) P-C4' energy: -34.645 flat angles C4'-P-C4' energy: -30.553 flat angles P-C4'-P energy: -23.266 tors. eta vs tors. theta energy: -9.598 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 435 Temperature: 1.350000 Total energy: -189.533685 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -189.533685 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -189.533685 (E_RNA) where: Base-Base interactions energy: -77.896 where: short stacking energy: -71.192 Base-Backbone interact. energy: 1.244 local terms energy: -112.881539 where: bonds (distance) C4'-P energy: -29.141 bonds (distance) P-C4' energy: -36.545 flat angles C4'-P-C4' energy: -31.752 flat angles P-C4'-P energy: -9.969 tors. eta vs tors. theta energy: -5.474 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 436 Temperature: 0.900000 Total energy: -681.064621 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -681.064621 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -681.064621 (E_RNA) where: Base-Base interactions energy: -455.715 where: short stacking energy: -190.438 Base-Backbone interact. energy: -1.354 local terms energy: -223.996064 where: bonds (distance) C4'-P energy: -40.711 bonds (distance) P-C4' energy: -44.145 flat angles C4'-P-C4' energy: -48.043 flat angles P-C4'-P energy: -32.412 tors. eta vs tors. theta energy: -58.684 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 436 Temperature: 0.950000 Total energy: -676.800177 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -676.800177 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -676.800177 (E_RNA) where: Base-Base interactions energy: -472.891 where: short stacking energy: -191.683 Base-Backbone interact. energy: -0.124 local terms energy: -203.785514 where: bonds (distance) C4'-P energy: -43.119 bonds (distance) P-C4' energy: -36.998 flat angles C4'-P-C4' energy: -45.024 flat angles P-C4'-P energy: -25.706 tors. eta vs tors. theta energy: -52.938 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: 3, replica: 7 ===================================== Write number: 436 Temperature: 1.000000 Total energy: -653.688051 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -653.688051 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -653.688051 (E_RNA) where: Base-Base interactions energy: -445.572 where: short stacking energy: -196.203 Base-Backbone interact. energy: -0.248 local terms energy: -207.868838 where: bonds (distance) C4'-P energy: -32.891 bonds (distance) P-C4' energy: -37.008 flat angles C4'-P-C4' energy: -38.493 flat angles P-C4'-P energy: -32.670 tors. eta vs tors. theta energy: -66.807 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 436 Temperature: 1.050000 Total energy: -625.836788 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -625.836788 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -625.836788 (E_RNA) where: Base-Base interactions energy: -423.677 where: short stacking energy: -197.680 Base-Backbone interact. energy: -0.596 local terms energy: -201.564558 where: bonds (distance) C4'-P energy: -39.283 bonds (distance) P-C4' energy: -28.044 flat angles C4'-P-C4' energy: -39.016 flat angles P-C4'-P energy: -32.945 tors. eta vs tors. theta energy: -62.276 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: 6 ===================================== Write number: 436 Temperature: 1.100000 Total energy: -580.395626 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.395626 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.395626 (E_RNA) where: Base-Base interactions energy: -398.345 where: short stacking energy: -168.255 Base-Backbone interact. energy: 1.935 local terms energy: -183.985700 where: bonds (distance) C4'-P energy: -30.400 bonds (distance) P-C4' energy: -39.979 flat angles C4'-P-C4' energy: -45.222 flat angles P-C4'-P energy: -20.951 tors. eta vs tors. theta energy: -47.435 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: 1 ===================================== Write number: 436 Temperature: 1.150000 Total energy: -515.558263 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.558263 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.558263 (E_RNA) where: Base-Base interactions energy: -336.287 where: short stacking energy: -156.721 Base-Backbone interact. energy: -2.574 local terms energy: -176.697457 where: bonds (distance) C4'-P energy: -30.037 bonds (distance) P-C4' energy: -43.188 flat angles C4'-P-C4' energy: -33.783 flat angles P-C4'-P energy: -31.059 tors. eta vs tors. theta energy: -38.631 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: 7, replica: 9 ===================================== Write number: 436 Temperature: 1.200000 Total energy: -492.664151 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -492.664151 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -492.664151 (E_RNA) where: Base-Base interactions energy: -328.411 where: short stacking energy: -129.823 Base-Backbone interact. energy: -0.083 local terms energy: -164.169654 where: bonds (distance) C4'-P energy: -32.775 bonds (distance) P-C4' energy: -35.625 flat angles C4'-P-C4' energy: -35.107 flat angles P-C4'-P energy: -26.586 tors. eta vs tors. theta energy: -34.076 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 436 Temperature: 1.250000 Total energy: -366.400218 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -366.400218 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -366.400218 (E_RNA) where: Base-Base interactions energy: -221.708 where: short stacking energy: -105.906 Base-Backbone interact. energy: -0.742 local terms energy: -143.950137 where: bonds (distance) C4'-P energy: -33.297 bonds (distance) P-C4' energy: -34.786 flat angles C4'-P-C4' energy: -33.840 flat angles P-C4'-P energy: -17.924 tors. eta vs tors. theta energy: -24.103 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 436 Temperature: 1.300000 Total energy: -335.213931 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -335.213931 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -335.213931 (E_RNA) where: Base-Base interactions energy: -191.269 where: short stacking energy: -84.146 Base-Backbone interact. energy: -0.398 local terms energy: -143.547517 where: bonds (distance) C4'-P energy: -32.514 bonds (distance) P-C4' energy: -29.367 flat angles C4'-P-C4' energy: -31.734 flat angles P-C4'-P energy: -31.785 tors. eta vs tors. theta energy: -18.148 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 436 Temperature: 1.350000 Total energy: -188.698050 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -188.698050 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -188.698050 (E_RNA) where: Base-Base interactions energy: -65.376 where: short stacking energy: -47.417 Base-Backbone interact. energy: 1.468 local terms energy: -124.790856 where: bonds (distance) C4'-P energy: -36.871 bonds (distance) P-C4' energy: -41.905 flat angles C4'-P-C4' energy: -29.458 flat angles P-C4'-P energy: -23.543 tors. eta vs tors. theta energy: 6.986 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 437 Temperature: 0.900000 Total energy: -688.617836 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -688.617836 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -688.617836 (E_RNA) where: Base-Base interactions energy: -476.897 where: short stacking energy: -195.623 Base-Backbone interact. energy: -0.326 local terms energy: -211.395062 where: bonds (distance) C4'-P energy: -35.203 bonds (distance) P-C4' energy: -40.408 flat angles C4'-P-C4' energy: -47.373 flat angles P-C4'-P energy: -29.648 tors. eta vs tors. theta energy: -58.764 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: 4 ===================================== Write number: 437 Temperature: 0.950000 Total energy: -685.136192 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -685.136192 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -685.136192 (E_RNA) where: Base-Base interactions energy: -475.025 where: short stacking energy: -187.831 Base-Backbone interact. energy: -0.865 local terms energy: -209.246063 where: bonds (distance) C4'-P energy: -41.093 bonds (distance) P-C4' energy: -38.983 flat angles C4'-P-C4' energy: -46.885 flat angles P-C4'-P energy: -29.827 tors. eta vs tors. theta energy: -52.458 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 437 Temperature: 1.000000 Total energy: -670.180796 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -670.180796 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -670.180796 (E_RNA) where: Base-Base interactions energy: -449.780 where: short stacking energy: -205.374 Base-Backbone interact. energy: -0.151 local terms energy: -220.249289 where: bonds (distance) C4'-P energy: -38.543 bonds (distance) P-C4' energy: -41.706 flat angles C4'-P-C4' energy: -40.701 flat angles P-C4'-P energy: -34.434 tors. eta vs tors. theta energy: -64.866 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 437 Temperature: 1.050000 Total energy: -628.884880 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -628.884880 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -628.884880 (E_RNA) where: Base-Base interactions energy: -428.646 where: short stacking energy: -202.709 Base-Backbone interact. energy: -0.194 local terms energy: -200.045248 where: bonds (distance) C4'-P energy: -35.731 bonds (distance) P-C4' energy: -29.001 flat angles C4'-P-C4' energy: -41.148 flat angles P-C4'-P energy: -29.158 tors. eta vs tors. theta energy: -65.006 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 437 Temperature: 1.100000 Total energy: -583.179206 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.179206 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.179206 (E_RNA) where: Base-Base interactions energy: -402.097 where: short stacking energy: -163.520 Base-Backbone interact. energy: -0.977 local terms energy: -180.105441 where: bonds (distance) C4'-P energy: -36.279 bonds (distance) P-C4' energy: -36.336 flat angles C4'-P-C4' energy: -32.764 flat angles P-C4'-P energy: -25.219 tors. eta vs tors. theta energy: -49.508 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 437 Temperature: 1.150000 Total energy: -505.882107 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -505.882107 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.882107 (E_RNA) where: Base-Base interactions energy: -334.874 where: short stacking energy: -154.777 Base-Backbone interact. energy: 0.254 local terms energy: -171.262026 where: bonds (distance) C4'-P energy: -29.816 bonds (distance) P-C4' energy: -41.006 flat angles C4'-P-C4' energy: -34.524 flat angles P-C4'-P energy: -27.276 tors. eta vs tors. theta energy: -38.641 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: 7, replica: 1 ===================================== Write number: 437 Temperature: 1.200000 Total energy: -490.391717 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -490.391717 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.391717 (E_RNA) where: Base-Base interactions energy: -315.008 where: short stacking energy: -121.762 Base-Backbone interact. energy: 2.576 local terms energy: -177.960047 where: bonds (distance) C4'-P energy: -31.387 bonds (distance) P-C4' energy: -46.528 flat angles C4'-P-C4' energy: -42.297 flat angles P-C4'-P energy: -27.498 tors. eta vs tors. theta energy: -30.251 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 437 Temperature: 1.250000 Total energy: -336.741903 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -336.741903 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -336.741903 (E_RNA) where: Base-Base interactions energy: -207.937 where: short stacking energy: -99.578 Base-Backbone interact. energy: -0.606 local terms energy: -128.199546 where: bonds (distance) C4'-P energy: -32.981 bonds (distance) P-C4' energy: -38.208 flat angles C4'-P-C4' energy: -39.423 flat angles P-C4'-P energy: -9.583 tors. eta vs tors. theta energy: -8.003 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 437 Temperature: 1.300000 Total energy: -338.745554 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -338.745554 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -338.745554 (E_RNA) where: Base-Base interactions energy: -190.955 where: short stacking energy: -90.342 Base-Backbone interact. energy: -0.691 local terms energy: -147.099582 where: bonds (distance) C4'-P energy: -32.228 bonds (distance) P-C4' energy: -38.272 flat angles C4'-P-C4' energy: -33.316 flat angles P-C4'-P energy: -23.991 tors. eta vs tors. theta energy: -19.292 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: 10 ===================================== Write number: 437 Temperature: 1.350000 Total energy: -188.873037 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -188.873037 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -188.873037 (E_RNA) where: Base-Base interactions energy: -71.749 where: short stacking energy: -55.037 Base-Backbone interact. energy: -0.805 local terms energy: -116.319492 where: bonds (distance) C4'-P energy: -29.481 bonds (distance) P-C4' energy: -38.361 flat angles C4'-P-C4' energy: -30.332 flat angles P-C4'-P energy: -22.665 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: 3 ===================================== Write number: 438 Temperature: 0.900000 Total energy: -686.459030 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -686.459030 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -686.459030 (E_RNA) where: Base-Base interactions energy: -469.795 where: short stacking energy: -194.949 Base-Backbone interact. energy: -1.632 local terms energy: -215.032283 where: bonds (distance) C4'-P energy: -38.266 bonds (distance) P-C4' energy: -38.799 flat angles C4'-P-C4' energy: -45.350 flat angles P-C4'-P energy: -31.199 tors. eta vs tors. theta energy: -61.418 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 438 Temperature: 0.950000 Total energy: -685.617375 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -685.617375 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -685.617375 (E_RNA) where: Base-Base interactions energy: -459.037 where: short stacking energy: -201.034 Base-Backbone interact. energy: -2.398 local terms energy: -224.182262 where: bonds (distance) C4'-P energy: -38.838 bonds (distance) P-C4' energy: -45.824 flat angles C4'-P-C4' energy: -42.218 flat angles P-C4'-P energy: -33.380 tors. eta vs tors. theta energy: -63.922 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 438 Temperature: 1.000000 Total energy: -656.850636 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -656.850636 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -656.850636 (E_RNA) where: Base-Base interactions energy: -448.372 where: short stacking energy: -192.372 Base-Backbone interact. energy: -0.070 local terms energy: -208.408615 where: bonds (distance) C4'-P energy: -39.846 bonds (distance) P-C4' energy: -42.077 flat angles C4'-P-C4' energy: -43.190 flat angles P-C4'-P energy: -28.916 tors. eta vs tors. theta energy: -54.379 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 438 Temperature: 1.050000 Total energy: -624.559635 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -624.559635 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -624.559635 (E_RNA) where: Base-Base interactions energy: -412.587 where: short stacking energy: -182.824 Base-Backbone interact. energy: -0.033 local terms energy: -211.939590 where: bonds (distance) C4'-P energy: -34.191 bonds (distance) P-C4' energy: -45.160 flat angles C4'-P-C4' energy: -40.324 flat angles P-C4'-P energy: -27.972 tors. eta vs tors. theta energy: -64.293 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 438 Temperature: 1.100000 Total energy: -532.504875 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.504875 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.504875 (E_RNA) where: Base-Base interactions energy: -348.278 where: short stacking energy: -142.311 Base-Backbone interact. energy: -0.021 local terms energy: -184.205946 where: bonds (distance) C4'-P energy: -36.404 bonds (distance) P-C4' energy: -43.971 flat angles C4'-P-C4' energy: -43.608 flat angles P-C4'-P energy: -31.057 tors. eta vs tors. theta energy: -29.167 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 438 Temperature: 1.150000 Total energy: -569.935696 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.935696 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.935696 (E_RNA) where: Base-Base interactions energy: -389.891 where: short stacking energy: -173.701 Base-Backbone interact. energy: -0.253 local terms energy: -179.791425 where: bonds (distance) C4'-P energy: -32.430 bonds (distance) P-C4' energy: -33.087 flat angles C4'-P-C4' energy: -35.060 flat angles P-C4'-P energy: -27.434 tors. eta vs tors. theta energy: -51.780 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: 7, replica: 1 ===================================== Write number: 438 Temperature: 1.200000 Total energy: -474.101961 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -474.101961 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -474.101961 (E_RNA) where: Base-Base interactions energy: -303.361 where: short stacking energy: -150.537 Base-Backbone interact. energy: -1.027 local terms energy: -169.713839 where: bonds (distance) C4'-P energy: -36.218 bonds (distance) P-C4' energy: -32.664 flat angles C4'-P-C4' energy: -37.198 flat angles P-C4'-P energy: -30.241 tors. eta vs tors. theta energy: -33.392 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 438 Temperature: 1.250000 Total energy: -433.706350 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -433.706350 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -433.706350 (E_RNA) where: Base-Base interactions energy: -275.379 where: short stacking energy: -112.962 Base-Backbone interact. energy: -1.007 local terms energy: -157.320548 where: bonds (distance) C4'-P energy: -41.279 bonds (distance) P-C4' energy: -38.679 flat angles C4'-P-C4' energy: -34.039 flat angles P-C4'-P energy: -20.243 tors. eta vs tors. theta energy: -23.081 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 438 Temperature: 1.300000 Total energy: -331.987943 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -331.987943 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -331.987943 (E_RNA) where: Base-Base interactions energy: -189.173 where: short stacking energy: -98.575 Base-Backbone interact. energy: -0.136 local terms energy: -142.678538 where: bonds (distance) C4'-P energy: -30.759 bonds (distance) P-C4' energy: -40.072 flat angles C4'-P-C4' energy: -39.497 flat angles P-C4'-P energy: -18.474 tors. eta vs tors. theta energy: -13.875 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 438 Temperature: 1.350000 Total energy: -197.314334 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -197.314334 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -197.314334 (E_RNA) where: Base-Base interactions energy: -65.939 where: short stacking energy: -61.707 Base-Backbone interact. energy: -1.150 local terms energy: -130.224872 where: bonds (distance) C4'-P energy: -34.235 bonds (distance) P-C4' energy: -35.639 flat angles C4'-P-C4' energy: -25.984 flat angles P-C4'-P energy: -21.792 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: 1, replica: 3 ===================================== Write number: 439 Temperature: 0.900000 Total energy: -687.678469 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -687.678469 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -687.678469 (E_RNA) where: Base-Base interactions energy: -468.055 where: short stacking energy: -193.168 Base-Backbone interact. energy: -1.253 local terms energy: -218.371119 where: bonds (distance) C4'-P energy: -38.559 bonds (distance) P-C4' energy: -36.934 flat angles C4'-P-C4' energy: -48.805 flat angles P-C4'-P energy: -35.584 tors. eta vs tors. theta energy: -58.490 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 439 Temperature: 0.950000 Total energy: -678.120982 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -678.120982 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -678.120982 (E_RNA) where: Base-Base interactions energy: -442.831 where: short stacking energy: -188.289 Base-Backbone interact. energy: -1.134 local terms energy: -234.156519 where: bonds (distance) C4'-P energy: -44.002 bonds (distance) P-C4' energy: -42.854 flat angles C4'-P-C4' energy: -51.533 flat angles P-C4'-P energy: -37.048 tors. eta vs tors. theta energy: -58.720 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 439 Temperature: 1.000000 Total energy: -670.934313 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -670.934313 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -670.934313 (E_RNA) where: Base-Base interactions energy: -459.870 where: short stacking energy: -188.234 Base-Backbone interact. energy: -0.342 local terms energy: -210.721835 where: bonds (distance) C4'-P energy: -40.985 bonds (distance) P-C4' energy: -39.009 flat angles C4'-P-C4' energy: -45.158 flat angles P-C4'-P energy: -25.652 tors. eta vs tors. theta energy: -59.918 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: 439 Temperature: 1.050000 Total energy: -587.515000 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.515000 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.515000 (E_RNA) where: Base-Base interactions energy: -383.898 where: short stacking energy: -172.167 Base-Backbone interact. energy: -0.208 local terms energy: -203.408817 where: bonds (distance) C4'-P energy: -34.898 bonds (distance) P-C4' energy: -42.311 flat angles C4'-P-C4' energy: -40.709 flat angles P-C4'-P energy: -25.724 tors. eta vs tors. theta energy: -59.766 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 439 Temperature: 1.100000 Total energy: -586.120155 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.120155 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.120155 (E_RNA) where: Base-Base interactions energy: -395.391 where: short stacking energy: -153.390 Base-Backbone interact. energy: 0.617 local terms energy: -191.345479 where: bonds (distance) C4'-P energy: -37.638 bonds (distance) P-C4' energy: -43.712 flat angles C4'-P-C4' energy: -40.188 flat angles P-C4'-P energy: -29.249 tors. eta vs tors. theta energy: -40.558 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 439 Temperature: 1.150000 Total energy: -582.593177 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.593177 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.593177 (E_RNA) where: Base-Base interactions energy: -384.267 where: short stacking energy: -168.769 Base-Backbone interact. energy: -0.811 local terms energy: -197.515288 where: bonds (distance) C4'-P energy: -42.442 bonds (distance) P-C4' energy: -38.020 flat angles C4'-P-C4' energy: -39.496 flat angles P-C4'-P energy: -22.670 tors. eta vs tors. theta energy: -54.888 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 439 Temperature: 1.200000 Total energy: -478.458317 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -478.458317 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -478.458317 (E_RNA) where: Base-Base interactions energy: -298.351 where: short stacking energy: -140.112 Base-Backbone interact. energy: 0.733 local terms energy: -180.840138 where: bonds (distance) C4'-P energy: -29.242 bonds (distance) P-C4' energy: -38.214 flat angles C4'-P-C4' energy: -43.490 flat angles P-C4'-P energy: -29.683 tors. eta vs tors. theta energy: -40.211 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: 8, replica: 5 ===================================== Write number: 439 Temperature: 1.250000 Total energy: -343.261376 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -343.261376 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -343.261376 (E_RNA) where: Base-Base interactions energy: -201.808 where: short stacking energy: -100.576 Base-Backbone interact. energy: 0.312 local terms energy: -141.765580 where: bonds (distance) C4'-P energy: -34.893 bonds (distance) P-C4' energy: -36.549 flat angles C4'-P-C4' energy: -29.394 flat angles P-C4'-P energy: -22.711 tors. eta vs tors. theta energy: -18.218 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 439 Temperature: 1.300000 Total energy: -368.129987 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -368.129987 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -368.129987 (E_RNA) where: Base-Base interactions energy: -216.636 where: short stacking energy: -95.416 Base-Backbone interact. energy: 0.447 local terms energy: -151.941428 where: bonds (distance) C4'-P energy: -38.367 bonds (distance) P-C4' energy: -38.536 flat angles C4'-P-C4' energy: -37.865 flat angles P-C4'-P energy: -26.335 tors. eta vs tors. theta energy: -10.838 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: 10, replica: 10 ===================================== Write number: 439 Temperature: 1.350000 Total energy: -222.006507 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -222.006507 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -222.006507 (E_RNA) where: Base-Base interactions energy: -93.720 where: short stacking energy: -70.772 Base-Backbone interact. energy: 1.566 local terms energy: -129.852166 where: bonds (distance) C4'-P energy: -35.943 bonds (distance) P-C4' energy: -33.181 flat angles C4'-P-C4' energy: -33.164 flat angles P-C4'-P energy: -22.970 tors. eta vs tors. theta energy: -4.595 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 440 Temperature: 0.900000 Total energy: -693.799891 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -693.799891 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -693.799891 (E_RNA) where: Base-Base interactions energy: -490.927 where: short stacking energy: -202.488 Base-Backbone interact. energy: -1.846 local terms energy: -201.026681 where: bonds (distance) C4'-P energy: -33.403 bonds (distance) P-C4' energy: -39.873 flat angles C4'-P-C4' energy: -45.066 flat angles P-C4'-P energy: -27.021 tors. eta vs tors. theta energy: -55.665 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: 2, replica: 7 ===================================== Write number: 440 Temperature: 0.950000 Total energy: -663.541256 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -663.541256 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -663.541256 (E_RNA) where: Base-Base interactions energy: -457.924 where: short stacking energy: -190.284 Base-Backbone interact. energy: -0.510 local terms energy: -205.108078 where: bonds (distance) C4'-P energy: -29.462 bonds (distance) P-C4' energy: -42.521 flat angles C4'-P-C4' energy: -44.946 flat angles P-C4'-P energy: -31.558 tors. eta vs tors. theta energy: -56.621 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 440 Temperature: 1.000000 Total energy: -660.152411 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -660.152411 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -660.152411 (E_RNA) where: Base-Base interactions energy: -453.460 where: short stacking energy: -192.742 Base-Backbone interact. energy: -1.256 local terms energy: -205.436827 where: bonds (distance) C4'-P energy: -42.335 bonds (distance) P-C4' energy: -39.013 flat angles C4'-P-C4' energy: -41.670 flat angles P-C4'-P energy: -28.423 tors. eta vs tors. theta energy: -53.996 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 440 Temperature: 1.050000 Total energy: -608.110242 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.110242 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.110242 (E_RNA) where: Base-Base interactions energy: -409.982 where: short stacking energy: -181.806 Base-Backbone interact. energy: -0.409 local terms energy: -197.719833 where: bonds (distance) C4'-P energy: -43.454 bonds (distance) P-C4' energy: -25.277 flat angles C4'-P-C4' energy: -41.506 flat angles P-C4'-P energy: -31.123 tors. eta vs tors. theta energy: -56.361 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: 9 ===================================== Write number: 440 Temperature: 1.100000 Total energy: -599.274116 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.274116 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.274116 (E_RNA) where: Base-Base interactions energy: -410.936 where: short stacking energy: -159.286 Base-Backbone interact. energy: 0.225 local terms energy: -188.563966 where: bonds (distance) C4'-P energy: -36.515 bonds (distance) P-C4' energy: -34.530 flat angles C4'-P-C4' energy: -43.860 flat angles P-C4'-P energy: -28.296 tors. eta vs tors. theta energy: -45.363 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 440 Temperature: 1.150000 Total energy: -573.779919 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.779919 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.779919 (E_RNA) where: Base-Base interactions energy: -390.619 where: short stacking energy: -165.563 Base-Backbone interact. energy: -1.084 local terms energy: -182.076678 where: bonds (distance) C4'-P energy: -33.451 bonds (distance) P-C4' energy: -35.533 flat angles C4'-P-C4' energy: -42.802 flat angles P-C4'-P energy: -20.017 tors. eta vs tors. theta energy: -50.274 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: 1 ===================================== Write number: 440 Temperature: 1.200000 Total energy: -489.135769 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -489.135769 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -489.135769 (E_RNA) where: Base-Base interactions energy: -303.348 where: short stacking energy: -135.904 Base-Backbone interact. energy: -0.701 local terms energy: -185.087096 where: bonds (distance) C4'-P energy: -45.348 bonds (distance) P-C4' energy: -39.234 flat angles C4'-P-C4' energy: -39.488 flat angles P-C4'-P energy: -25.213 tors. eta vs tors. theta energy: -35.805 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: 5 ===================================== Write number: 440 Temperature: 1.250000 Total energy: -347.454895 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -347.454895 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -347.454895 (E_RNA) where: Base-Base interactions energy: -199.755 where: short stacking energy: -95.383 Base-Backbone interact. energy: 1.264 local terms energy: -148.963468 where: bonds (distance) C4'-P energy: -41.911 bonds (distance) P-C4' energy: -39.654 flat angles C4'-P-C4' energy: -31.007 flat angles P-C4'-P energy: -22.633 tors. eta vs tors. theta energy: -13.759 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 440 Temperature: 1.300000 Total energy: -237.306950 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -237.306950 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -237.306950 (E_RNA) where: Base-Base interactions energy: -124.675 where: short stacking energy: -69.165 Base-Backbone interact. energy: 0.045 local terms energy: -112.676010 where: bonds (distance) C4'-P energy: -27.139 bonds (distance) P-C4' energy: -37.207 flat angles C4'-P-C4' energy: -33.226 flat angles P-C4'-P energy: -19.547 tors. eta vs tors. theta energy: 4.443 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: 10, replica: 8 ===================================== Write number: 440 Temperature: 1.350000 Total energy: -305.394459 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -305.394459 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -305.394459 (E_RNA) where: Base-Base interactions energy: -172.906 where: short stacking energy: -88.608 Base-Backbone interact. energy: -0.379 local terms energy: -132.109767 where: bonds (distance) C4'-P energy: -22.149 bonds (distance) P-C4' energy: -37.036 flat angles C4'-P-C4' energy: -42.108 flat angles P-C4'-P energy: -23.438 tors. eta vs tors. theta energy: -7.378 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 441 Temperature: 0.900000 Total energy: -702.592976 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -702.592976 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -702.592976 (E_RNA) where: Base-Base interactions energy: -474.754 where: short stacking energy: -195.330 Base-Backbone interact. energy: -0.168 local terms energy: -227.671592 where: bonds (distance) C4'-P energy: -43.952 bonds (distance) P-C4' energy: -45.564 flat angles C4'-P-C4' energy: -46.177 flat angles P-C4'-P energy: -33.610 tors. eta vs tors. theta energy: -58.368 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 441 Temperature: 0.950000 Total energy: -678.922465 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -678.922465 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -678.922465 (E_RNA) where: Base-Base interactions energy: -466.267 where: short stacking energy: -199.003 Base-Backbone interact. energy: -0.248 local terms energy: -212.407949 where: bonds (distance) C4'-P energy: -28.918 bonds (distance) P-C4' energy: -38.265 flat angles C4'-P-C4' energy: -48.132 flat angles P-C4'-P energy: -33.957 tors. eta vs tors. theta energy: -63.136 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 441 Temperature: 1.000000 Total energy: -654.085698 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -654.085698 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -654.085698 (E_RNA) where: Base-Base interactions energy: -438.610 where: short stacking energy: -188.810 Base-Backbone interact. energy: -0.984 local terms energy: -214.491522 where: bonds (distance) C4'-P energy: -37.506 bonds (distance) P-C4' energy: -44.678 flat angles C4'-P-C4' energy: -39.124 flat angles P-C4'-P energy: -33.596 tors. eta vs tors. theta energy: -59.586 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 441 Temperature: 1.050000 Total energy: -612.202960 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -612.202960 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.202960 (E_RNA) where: Base-Base interactions energy: -395.735 where: short stacking energy: -179.790 Base-Backbone interact. energy: -0.042 local terms energy: -216.425158 where: bonds (distance) C4'-P energy: -40.128 bonds (distance) P-C4' energy: -42.705 flat angles C4'-P-C4' energy: -40.102 flat angles P-C4'-P energy: -32.039 tors. eta vs tors. theta energy: -61.452 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 441 Temperature: 1.100000 Total energy: -573.031125 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.031125 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.031125 (E_RNA) where: Base-Base interactions energy: -379.443 where: short stacking energy: -165.574 Base-Backbone interact. energy: -0.382 local terms energy: -193.205308 where: bonds (distance) C4'-P energy: -39.765 bonds (distance) P-C4' energy: -35.353 flat angles C4'-P-C4' energy: -43.572 flat angles P-C4'-P energy: -27.359 tors. eta vs tors. theta energy: -47.156 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: 6, replica: 6 ===================================== Write number: 441 Temperature: 1.150000 Total energy: -539.886877 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.886877 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.886877 (E_RNA) where: Base-Base interactions energy: -355.852 where: short stacking energy: -156.104 Base-Backbone interact. energy: -0.205 local terms energy: -183.829455 where: bonds (distance) C4'-P energy: -34.373 bonds (distance) P-C4' energy: -41.342 flat angles C4'-P-C4' energy: -43.577 flat angles P-C4'-P energy: -21.441 tors. eta vs tors. theta energy: -43.097 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 441 Temperature: 1.200000 Total energy: -482.085939 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -482.085939 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -482.085939 (E_RNA) where: Base-Base interactions energy: -324.211 where: short stacking energy: -134.393 Base-Backbone interact. energy: -0.918 local terms energy: -156.957625 where: bonds (distance) C4'-P energy: -34.357 bonds (distance) P-C4' energy: -34.919 flat angles C4'-P-C4' energy: -31.885 flat angles P-C4'-P energy: -23.924 tors. eta vs tors. theta energy: -31.872 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: 8, replica: 5 ===================================== Write number: 441 Temperature: 1.250000 Total energy: -358.161260 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -358.161260 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -358.161260 (E_RNA) where: Base-Base interactions energy: -209.139 where: short stacking energy: -108.371 Base-Backbone interact. energy: -0.546 local terms energy: -148.476001 where: bonds (distance) C4'-P energy: -34.870 bonds (distance) P-C4' energy: -44.129 flat angles C4'-P-C4' energy: -29.804 flat angles P-C4'-P energy: -15.892 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: 9, replica: 10 ===================================== Write number: 441 Temperature: 1.300000 Total energy: -291.692211 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -291.692211 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -291.692211 (E_RNA) where: Base-Base interactions energy: -155.607 where: short stacking energy: -86.059 Base-Backbone interact. energy: -0.536 local terms energy: -135.549841 where: bonds (distance) C4'-P energy: -37.990 bonds (distance) P-C4' energy: -42.105 flat angles C4'-P-C4' energy: -29.577 flat angles P-C4'-P energy: -13.697 tors. eta vs tors. theta energy: -12.181 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 441 Temperature: 1.350000 Total energy: -249.664997 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -249.664997 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -249.664997 (E_RNA) where: Base-Base interactions energy: -110.160 where: short stacking energy: -74.540 Base-Backbone interact. energy: -1.504 local terms energy: -138.001310 where: bonds (distance) C4'-P energy: -36.434 bonds (distance) P-C4' energy: -42.660 flat angles C4'-P-C4' energy: -25.206 flat angles P-C4'-P energy: -25.518 tors. eta vs tors. theta energy: -8.183 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 442 Temperature: 0.900000 Total energy: -686.431163 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -686.431163 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -686.431163 (E_RNA) where: Base-Base interactions energy: -457.918 where: short stacking energy: -210.953 Base-Backbone interact. energy: -0.171 local terms energy: -228.342521 where: bonds (distance) C4'-P energy: -38.086 bonds (distance) P-C4' energy: -46.768 flat angles C4'-P-C4' energy: -46.359 flat angles P-C4'-P energy: -31.548 tors. eta vs tors. theta energy: -65.581 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: 2, replica: 3 ===================================== Write number: 442 Temperature: 0.950000 Total energy: -688.576973 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -688.576973 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -688.576973 (E_RNA) where: Base-Base interactions energy: -478.348 where: short stacking energy: -199.287 Base-Backbone interact. energy: -0.246 local terms energy: -209.982607 where: bonds (distance) C4'-P energy: -37.822 bonds (distance) P-C4' energy: -33.595 flat angles C4'-P-C4' energy: -43.714 flat angles P-C4'-P energy: -30.741 tors. eta vs tors. theta energy: -64.111 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: 4 ===================================== Write number: 442 Temperature: 1.000000 Total energy: -661.296236 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -661.296236 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -661.296236 (E_RNA) where: Base-Base interactions energy: -440.815 where: short stacking energy: -183.452 Base-Backbone interact. energy: -1.049 local terms energy: -219.432407 where: bonds (distance) C4'-P energy: -38.583 bonds (distance) P-C4' energy: -42.122 flat angles C4'-P-C4' energy: -47.136 flat angles P-C4'-P energy: -34.673 tors. eta vs tors. theta energy: -56.918 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: 442 Temperature: 1.050000 Total energy: -615.290024 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -615.290024 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -615.290024 (E_RNA) where: Base-Base interactions energy: -398.405 where: short stacking energy: -183.088 Base-Backbone interact. energy: -0.010 local terms energy: -216.875425 where: bonds (distance) C4'-P energy: -41.221 bonds (distance) P-C4' energy: -41.933 flat angles C4'-P-C4' energy: -42.823 flat angles P-C4'-P energy: -29.516 tors. eta vs tors. theta energy: -61.382 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 442 Temperature: 1.100000 Total energy: -579.219724 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.219724 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.219724 (E_RNA) where: Base-Base interactions energy: -402.527 where: short stacking energy: -155.348 Base-Backbone interact. energy: -1.327 local terms energy: -175.365457 where: bonds (distance) C4'-P energy: -32.646 bonds (distance) P-C4' energy: -38.033 flat angles C4'-P-C4' energy: -34.029 flat angles P-C4'-P energy: -25.802 tors. eta vs tors. theta energy: -44.855 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: 6 ===================================== Write number: 442 Temperature: 1.150000 Total energy: -538.888482 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.888482 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.888482 (E_RNA) where: Base-Base interactions energy: -366.119 where: short stacking energy: -147.000 Base-Backbone interact. energy: -1.288 local terms energy: -171.482003 where: bonds (distance) C4'-P energy: -36.644 bonds (distance) P-C4' energy: -28.928 flat angles C4'-P-C4' energy: -32.646 flat angles P-C4'-P energy: -35.491 tors. eta vs tors. theta energy: -37.773 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: 1 ===================================== Write number: 442 Temperature: 1.200000 Total energy: -462.545188 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -462.545188 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -462.545188 (E_RNA) where: Base-Base interactions energy: -301.131 where: short stacking energy: -139.956 Base-Backbone interact. energy: -0.379 local terms energy: -161.034933 where: bonds (distance) C4'-P energy: -35.682 bonds (distance) P-C4' energy: -31.059 flat angles C4'-P-C4' energy: -36.635 flat angles P-C4'-P energy: -26.671 tors. eta vs tors. theta energy: -30.988 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 442 Temperature: 1.250000 Total energy: -384.195735 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -384.195735 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -384.195735 (E_RNA) where: Base-Base interactions energy: -224.439 where: short stacking energy: -102.738 Base-Backbone interact. energy: -0.869 local terms energy: -158.887756 where: bonds (distance) C4'-P energy: -25.779 bonds (distance) P-C4' energy: -47.180 flat angles C4'-P-C4' energy: -40.377 flat angles P-C4'-P energy: -24.944 tors. eta vs tors. theta energy: -20.608 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: 10 ===================================== Write number: 442 Temperature: 1.300000 Total energy: -312.093759 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -312.093759 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -312.093759 (E_RNA) where: Base-Base interactions energy: -175.980 where: short stacking energy: -94.268 Base-Backbone interact. energy: -1.757 local terms energy: -134.357355 where: bonds (distance) C4'-P energy: -30.060 bonds (distance) P-C4' energy: -32.687 flat angles C4'-P-C4' energy: -36.756 flat angles P-C4'-P energy: -19.890 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: 10, replica: 8 ===================================== Write number: 442 Temperature: 1.350000 Total energy: -252.212196 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -252.212196 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -252.212196 (E_RNA) where: Base-Base interactions energy: -124.572 where: short stacking energy: -64.477 Base-Backbone interact. energy: -0.082 local terms energy: -127.557426 where: bonds (distance) C4'-P energy: -29.946 bonds (distance) P-C4' energy: -45.003 flat angles C4'-P-C4' energy: -29.674 flat angles P-C4'-P energy: -23.263 tors. eta vs tors. theta energy: 0.329 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: 7 ===================================== Write number: 443 Temperature: 0.900000 Total energy: -692.163258 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -692.163258 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -692.163258 (E_RNA) where: Base-Base interactions energy: -459.610 where: short stacking energy: -208.168 Base-Backbone interact. energy: -0.598 local terms energy: -231.955037 where: bonds (distance) C4'-P energy: -36.878 bonds (distance) P-C4' energy: -41.411 flat angles C4'-P-C4' energy: -48.535 flat angles P-C4'-P energy: -36.254 tors. eta vs tors. theta energy: -68.876 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: 3 ===================================== Write number: 443 Temperature: 0.950000 Total energy: -699.695116 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -699.695116 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -699.695116 (E_RNA) where: Base-Base interactions energy: -473.333 where: short stacking energy: -194.065 Base-Backbone interact. energy: -0.237 local terms energy: -226.125151 where: bonds (distance) C4'-P energy: -38.523 bonds (distance) P-C4' energy: -48.121 flat angles C4'-P-C4' energy: -45.394 flat angles P-C4'-P energy: -33.176 tors. eta vs tors. theta energy: -60.911 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: 4 ===================================== Write number: 443 Temperature: 1.000000 Total energy: -668.659951 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -668.659951 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -668.659951 (E_RNA) where: Base-Base interactions energy: -468.221 where: short stacking energy: -197.505 Base-Backbone interact. energy: -0.806 local terms energy: -199.632792 where: bonds (distance) C4'-P energy: -32.857 bonds (distance) P-C4' energy: -34.013 flat angles C4'-P-C4' energy: -42.774 flat angles P-C4'-P energy: -29.259 tors. eta vs tors. theta energy: -60.730 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 443 Temperature: 1.050000 Total energy: -564.697245 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.697245 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.697245 (E_RNA) where: Base-Base interactions energy: -383.569 where: short stacking energy: -162.872 Base-Backbone interact. energy: -0.904 local terms energy: -180.224887 where: bonds (distance) C4'-P energy: -36.813 bonds (distance) P-C4' energy: -40.298 flat angles C4'-P-C4' energy: -36.188 flat angles P-C4'-P energy: -24.389 tors. eta vs tors. theta energy: -42.537 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 443 Temperature: 1.100000 Total energy: -615.389359 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -615.389359 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -615.389359 (E_RNA) where: Base-Base interactions energy: -398.187 where: short stacking energy: -179.405 Base-Backbone interact. energy: -0.058 local terms energy: -217.144472 where: bonds (distance) C4'-P energy: -43.225 bonds (distance) P-C4' energy: -32.929 flat angles C4'-P-C4' energy: -43.716 flat angles P-C4'-P energy: -34.653 tors. eta vs tors. theta energy: -62.621 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: 1 ===================================== Write number: 443 Temperature: 1.150000 Total energy: -510.706847 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.706847 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.706847 (E_RNA) where: Base-Base interactions energy: -361.739 where: short stacking energy: -129.268 Base-Backbone interact. energy: -0.882 local terms energy: -148.086491 where: bonds (distance) C4'-P energy: -21.621 bonds (distance) P-C4' energy: -36.645 flat angles C4'-P-C4' energy: -39.906 flat angles P-C4'-P energy: -20.388 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: 7, replica: 6 ===================================== Write number: 443 Temperature: 1.200000 Total energy: -544.955278 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.955278 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.955278 (E_RNA) where: Base-Base interactions energy: -355.908 where: short stacking energy: -173.247 Base-Backbone interact. energy: -0.268 local terms energy: -188.778656 where: bonds (distance) C4'-P energy: -25.905 bonds (distance) P-C4' energy: -40.473 flat angles C4'-P-C4' energy: -49.073 flat angles P-C4'-P energy: -26.878 tors. eta vs tors. theta energy: -46.450 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: 5 ===================================== Write number: 443 Temperature: 1.250000 Total energy: -365.745979 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -365.745979 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -365.745979 (E_RNA) where: Base-Base interactions energy: -219.305 where: short stacking energy: -104.511 Base-Backbone interact. energy: -0.563 local terms energy: -145.878414 where: bonds (distance) C4'-P energy: -34.217 bonds (distance) P-C4' energy: -33.471 flat angles C4'-P-C4' energy: -37.961 flat angles P-C4'-P energy: -22.216 tors. eta vs tors. theta energy: -18.014 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 443 Temperature: 1.300000 Total energy: -317.368693 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -317.368693 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -317.368693 (E_RNA) where: Base-Base interactions energy: -184.778 where: short stacking energy: -95.714 Base-Backbone interact. energy: 2.211 local terms energy: -134.802050 where: bonds (distance) C4'-P energy: -30.347 bonds (distance) P-C4' energy: -37.738 flat angles C4'-P-C4' energy: -27.819 flat angles P-C4'-P energy: -20.316 tors. eta vs tors. theta energy: -18.582 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 443 Temperature: 1.350000 Total energy: -306.373490 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -306.373490 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -306.373490 (E_RNA) where: Base-Base interactions energy: -183.971 where: short stacking energy: -94.863 Base-Backbone interact. energy: 2.462 local terms energy: -124.864219 where: bonds (distance) C4'-P energy: -33.019 bonds (distance) P-C4' energy: -15.753 flat angles C4'-P-C4' energy: -30.236 flat angles P-C4'-P energy: -26.925 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: 1, replica: 3 ===================================== Write number: 444 Temperature: 0.900000 Total energy: -714.139442 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -714.139442 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -714.139442 (E_RNA) where: Base-Base interactions energy: -499.596 where: short stacking energy: -199.368 Base-Backbone interact. energy: -0.924 local terms energy: -213.619531 where: bonds (distance) C4'-P energy: -34.695 bonds (distance) P-C4' energy: -33.542 flat angles C4'-P-C4' energy: -46.536 flat angles P-C4'-P energy: -31.580 tors. eta vs tors. theta energy: -67.267 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 444 Temperature: 0.950000 Total energy: -671.463343 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -671.463343 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -671.463343 (E_RNA) where: Base-Base interactions energy: -459.879 where: short stacking energy: -199.147 Base-Backbone interact. energy: -0.988 local terms energy: -210.596416 where: bonds (distance) C4'-P energy: -40.500 bonds (distance) P-C4' energy: -38.274 flat angles C4'-P-C4' energy: -43.928 flat angles P-C4'-P energy: -26.979 tors. eta vs tors. theta energy: -60.916 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 444 Temperature: 1.000000 Total energy: -676.625644 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -676.625644 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -676.625644 (E_RNA) where: Base-Base interactions energy: -454.905 where: short stacking energy: -182.168 Base-Backbone interact. energy: -1.470 local terms energy: -220.251019 where: bonds (distance) C4'-P energy: -42.205 bonds (distance) P-C4' energy: -42.530 flat angles C4'-P-C4' energy: -50.563 flat angles P-C4'-P energy: -29.160 tors. eta vs tors. theta energy: -55.794 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 444 Temperature: 1.050000 Total energy: -583.091730 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.091730 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.091730 (E_RNA) where: Base-Base interactions energy: -394.526 where: short stacking energy: -161.024 Base-Backbone interact. energy: -0.670 local terms energy: -187.895663 where: bonds (distance) C4'-P energy: -42.935 bonds (distance) P-C4' energy: -36.733 flat angles C4'-P-C4' energy: -41.403 flat angles P-C4'-P energy: -26.382 tors. eta vs tors. theta energy: -40.443 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: 2 ===================================== Write number: 444 Temperature: 1.100000 Total energy: -595.527909 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.527909 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.527909 (E_RNA) where: Base-Base interactions energy: -387.584 where: short stacking energy: -177.713 Base-Backbone interact. energy: -0.826 local terms energy: -207.117484 where: bonds (distance) C4'-P energy: -37.454 bonds (distance) P-C4' energy: -38.612 flat angles C4'-P-C4' energy: -47.737 flat angles P-C4'-P energy: -22.249 tors. eta vs tors. theta energy: -61.065 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: 1 ===================================== Write number: 444 Temperature: 1.150000 Total energy: -506.624619 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -506.624619 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.624619 (E_RNA) where: Base-Base interactions energy: -320.309 where: short stacking energy: -137.127 Base-Backbone interact. energy: -0.700 local terms energy: -185.614847 where: bonds (distance) C4'-P energy: -42.666 bonds (distance) P-C4' energy: -35.342 flat angles C4'-P-C4' energy: -48.338 flat angles P-C4'-P energy: -23.451 tors. eta vs tors. theta energy: -35.818 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: 7, replica: 6 ===================================== Write number: 444 Temperature: 1.200000 Total energy: -569.072985 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.072985 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.072985 (E_RNA) where: Base-Base interactions energy: -385.061 where: short stacking energy: -167.134 Base-Backbone interact. energy: -0.760 local terms energy: -183.251494 where: bonds (distance) C4'-P energy: -34.447 bonds (distance) P-C4' energy: -40.515 flat angles C4'-P-C4' energy: -40.274 flat angles P-C4'-P energy: -15.566 tors. eta vs tors. theta energy: -52.450 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 444 Temperature: 1.250000 Total energy: -355.639180 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -355.639180 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -355.639180 (E_RNA) where: Base-Base interactions energy: -227.044 where: short stacking energy: -108.682 Base-Backbone interact. energy: 0.029 local terms energy: -128.624662 where: bonds (distance) C4'-P energy: -29.832 bonds (distance) P-C4' energy: -36.053 flat angles C4'-P-C4' energy: -31.166 flat angles P-C4'-P energy: -18.720 tors. eta vs tors. theta energy: -12.854 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 444 Temperature: 1.300000 Total energy: -342.165085 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -342.165085 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -342.165085 (E_RNA) where: Base-Base interactions energy: -201.478 where: short stacking energy: -97.413 Base-Backbone interact. energy: -0.270 local terms energy: -140.416519 where: bonds (distance) C4'-P energy: -31.902 bonds (distance) P-C4' energy: -33.621 flat angles C4'-P-C4' energy: -30.829 flat angles P-C4'-P energy: -19.364 tors. eta vs tors. theta energy: -24.700 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 444 Temperature: 1.350000 Total energy: -299.063721 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -299.063721 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -299.063721 (E_RNA) where: Base-Base interactions energy: -174.190 where: short stacking energy: -89.239 Base-Backbone interact. energy: 0.139 local terms energy: -125.012601 where: bonds (distance) C4'-P energy: -28.489 bonds (distance) P-C4' energy: -37.059 flat angles C4'-P-C4' energy: -25.302 flat angles P-C4'-P energy: -24.287 tors. eta vs tors. theta energy: -9.876 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 445 Temperature: 0.900000 Total energy: -708.383051 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -708.383051 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -708.383051 (E_RNA) where: Base-Base interactions energy: -495.154 where: short stacking energy: -212.991 Base-Backbone interact. energy: 0.262 local terms energy: -213.491395 where: bonds (distance) C4'-P energy: -33.890 bonds (distance) P-C4' energy: -34.111 flat angles C4'-P-C4' energy: -50.059 flat angles P-C4'-P energy: -34.069 tors. eta vs tors. theta energy: -61.363 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: 4 ===================================== Write number: 445 Temperature: 0.950000 Total energy: -686.678137 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -686.678137 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -686.678137 (E_RNA) where: Base-Base interactions energy: -469.449 where: short stacking energy: -189.422 Base-Backbone interact. energy: -0.473 local terms energy: -216.755678 where: bonds (distance) C4'-P energy: -44.817 bonds (distance) P-C4' energy: -38.390 flat angles C4'-P-C4' energy: -46.302 flat angles P-C4'-P energy: -31.228 tors. eta vs tors. theta energy: -56.018 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 445 Temperature: 1.000000 Total energy: -672.243855 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -672.243855 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -672.243855 (E_RNA) where: Base-Base interactions energy: -450.510 where: short stacking energy: -208.591 Base-Backbone interact. energy: -1.113 local terms energy: -220.620749 where: bonds (distance) C4'-P energy: -42.083 bonds (distance) P-C4' energy: -42.760 flat angles C4'-P-C4' energy: -45.976 flat angles P-C4'-P energy: -25.260 tors. eta vs tors. theta energy: -64.542 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: 2 ===================================== Write number: 445 Temperature: 1.050000 Total energy: -592.708890 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.708890 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.708890 (E_RNA) where: Base-Base interactions energy: -386.607 where: short stacking energy: -178.696 Base-Backbone interact. energy: -0.094 local terms energy: -206.007581 where: bonds (distance) C4'-P energy: -33.037 bonds (distance) P-C4' energy: -35.870 flat angles C4'-P-C4' energy: -43.265 flat angles P-C4'-P energy: -32.507 tors. eta vs tors. theta energy: -61.329 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: 9 ===================================== Write number: 445 Temperature: 1.100000 Total energy: -592.382915 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.382915 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.382915 (E_RNA) where: Base-Base interactions energy: -409.150 where: short stacking energy: -167.001 Base-Backbone interact. energy: 6.370 local terms energy: -189.602935 where: bonds (distance) C4'-P energy: -39.049 bonds (distance) P-C4' energy: -31.811 flat angles C4'-P-C4' energy: -38.936 flat angles P-C4'-P energy: -34.328 tors. eta vs tors. theta energy: -45.479 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: 6, replica: 6 ===================================== Write number: 445 Temperature: 1.150000 Total energy: -567.502969 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.502969 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.502969 (E_RNA) where: Base-Base interactions energy: -392.644 where: short stacking energy: -162.885 Base-Backbone interact. energy: 1.032 local terms energy: -175.890772 where: bonds (distance) C4'-P energy: -27.920 bonds (distance) P-C4' energy: -34.729 flat angles C4'-P-C4' energy: -40.024 flat angles P-C4'-P energy: -28.053 tors. eta vs tors. theta energy: -45.166 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 445 Temperature: 1.200000 Total energy: -504.311119 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.311119 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.311119 (E_RNA) where: Base-Base interactions energy: -359.411 where: short stacking energy: -147.077 Base-Backbone interact. energy: 1.709 local terms energy: -146.609252 where: bonds (distance) C4'-P energy: -25.122 bonds (distance) P-C4' energy: -38.226 flat angles C4'-P-C4' energy: -34.178 flat angles P-C4'-P energy: -16.866 tors. eta vs tors. theta energy: -32.217 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: 8 ===================================== Write number: 445 Temperature: 1.250000 Total energy: -375.005377 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -375.005377 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -375.005377 (E_RNA) where: Base-Base interactions energy: -222.907 where: short stacking energy: -109.722 Base-Backbone interact. energy: 0.868 local terms energy: -152.965852 where: bonds (distance) C4'-P energy: -34.932 bonds (distance) P-C4' energy: -37.310 flat angles C4'-P-C4' energy: -35.815 flat angles P-C4'-P energy: -25.528 tors. eta vs tors. theta energy: -19.381 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 445 Temperature: 1.300000 Total energy: -357.635563 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -357.635563 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -357.635563 (E_RNA) where: Base-Base interactions energy: -215.944 where: short stacking energy: -99.948 Base-Backbone interact. energy: -0.244 local terms energy: -141.448039 where: bonds (distance) C4'-P energy: -24.470 bonds (distance) P-C4' energy: -41.675 flat angles C4'-P-C4' energy: -38.233 flat angles P-C4'-P energy: -25.672 tors. eta vs tors. theta energy: -11.399 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 445 Temperature: 1.350000 Total energy: -308.539256 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -308.539256 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -308.539256 (E_RNA) where: Base-Base interactions energy: -165.081 where: short stacking energy: -85.983 Base-Backbone interact. energy: -0.584 local terms energy: -142.874304 where: bonds (distance) C4'-P energy: -31.806 bonds (distance) P-C4' energy: -35.053 flat angles C4'-P-C4' energy: -34.104 flat angles P-C4'-P energy: -23.534 tors. eta vs tors. theta energy: -18.378 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: 1, replica: 3 ===================================== Write number: 446 Temperature: 0.900000 Total energy: -703.352679 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -703.352679 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -703.352679 (E_RNA) where: Base-Base interactions energy: -491.056 where: short stacking energy: -195.134 Base-Backbone interact. energy: -0.071 local terms energy: -212.225519 where: bonds (distance) C4'-P energy: -32.498 bonds (distance) P-C4' energy: -41.852 flat angles C4'-P-C4' energy: -45.652 flat angles P-C4'-P energy: -33.695 tors. eta vs tors. theta energy: -58.528 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 446 Temperature: 0.950000 Total energy: -681.232738 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -681.232738 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -681.232738 (E_RNA) where: Base-Base interactions energy: -469.648 where: short stacking energy: -193.468 Base-Backbone interact. energy: 0.687 local terms energy: -212.271753 where: bonds (distance) C4'-P energy: -40.316 bonds (distance) P-C4' energy: -43.489 flat angles C4'-P-C4' energy: -43.221 flat angles P-C4'-P energy: -31.960 tors. eta vs tors. theta energy: -53.286 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: 446 Temperature: 1.000000 Total energy: -663.053992 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -663.053992 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -663.053992 (E_RNA) where: Base-Base interactions energy: -444.575 where: short stacking energy: -191.365 Base-Backbone interact. energy: -0.225 local terms energy: -218.254263 where: bonds (distance) C4'-P energy: -46.197 bonds (distance) P-C4' energy: -42.622 flat angles C4'-P-C4' energy: -41.116 flat angles P-C4'-P energy: -28.573 tors. eta vs tors. theta energy: -59.746 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 446 Temperature: 1.050000 Total energy: -586.185338 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.185338 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.185338 (E_RNA) where: Base-Base interactions energy: -390.059 where: short stacking energy: -180.333 Base-Backbone interact. energy: -0.512 local terms energy: -195.614223 where: bonds (distance) C4'-P energy: -33.764 bonds (distance) P-C4' energy: -39.889 flat angles C4'-P-C4' energy: -39.691 flat angles P-C4'-P energy: -26.283 tors. eta vs tors. theta energy: -55.987 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 446 Temperature: 1.100000 Total energy: -587.946192 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.946192 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.946192 (E_RNA) where: Base-Base interactions energy: -396.560 where: short stacking energy: -164.882 Base-Backbone interact. energy: -0.417 local terms energy: -190.969620 where: bonds (distance) C4'-P energy: -38.378 bonds (distance) P-C4' energy: -33.447 flat angles C4'-P-C4' energy: -44.342 flat angles P-C4'-P energy: -27.571 tors. eta vs tors. theta energy: -47.232 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: 9 ===================================== Write number: 446 Temperature: 1.150000 Total energy: -570.701627 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.701627 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.701627 (E_RNA) where: Base-Base interactions energy: -378.471 where: short stacking energy: -164.952 Base-Backbone interact. energy: 0.573 local terms energy: -192.802713 where: bonds (distance) C4'-P energy: -36.199 bonds (distance) P-C4' energy: -38.716 flat angles C4'-P-C4' energy: -42.857 flat angles P-C4'-P energy: -31.053 tors. eta vs tors. theta energy: -43.978 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 446 Temperature: 1.200000 Total energy: -516.786316 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.786316 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.786316 (E_RNA) where: Base-Base interactions energy: -344.216 where: short stacking energy: -130.668 Base-Backbone interact. energy: -0.615 local terms energy: -171.955235 where: bonds (distance) C4'-P energy: -38.975 bonds (distance) P-C4' energy: -36.037 flat angles C4'-P-C4' energy: -39.032 flat angles P-C4'-P energy: -28.559 tors. eta vs tors. theta energy: -29.351 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 446 Temperature: 1.250000 Total energy: -385.519766 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -385.519766 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -385.519766 (E_RNA) where: Base-Base interactions energy: -232.454 where: short stacking energy: -115.941 Base-Backbone interact. energy: -0.331 local terms energy: -152.735022 where: bonds (distance) C4'-P energy: -30.257 bonds (distance) P-C4' energy: -42.367 flat angles C4'-P-C4' energy: -34.619 flat angles P-C4'-P energy: -21.494 tors. eta vs tors. theta energy: -23.998 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: 9, replica: 5 ===================================== Write number: 446 Temperature: 1.300000 Total energy: -345.624156 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -345.624156 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -345.624156 (E_RNA) where: Base-Base interactions energy: -216.545 where: short stacking energy: -88.204 Base-Backbone interact. energy: -0.234 local terms energy: -128.844636 where: bonds (distance) C4'-P energy: -32.554 bonds (distance) P-C4' energy: -35.164 flat angles C4'-P-C4' energy: -31.963 flat angles P-C4'-P energy: -22.677 tors. eta vs tors. theta energy: -6.487 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: 10, replica: 10 ===================================== Write number: 446 Temperature: 1.350000 Total energy: -296.128477 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -296.128477 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -296.128477 (E_RNA) where: Base-Base interactions energy: -176.622 where: short stacking energy: -86.917 Base-Backbone interact. energy: -1.748 local terms energy: -117.758303 where: bonds (distance) C4'-P energy: -32.791 bonds (distance) P-C4' energy: -24.346 flat angles C4'-P-C4' energy: -34.798 flat angles P-C4'-P energy: -11.874 tors. eta vs tors. theta energy: -13.950 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 447 Temperature: 0.900000 Total energy: -699.390518 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -699.390518 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -699.390518 (E_RNA) where: Base-Base interactions energy: -481.086 where: short stacking energy: -197.920 Base-Backbone interact. energy: -0.101 local terms energy: -218.202996 where: bonds (distance) C4'-P energy: -41.629 bonds (distance) P-C4' energy: -45.438 flat angles C4'-P-C4' energy: -44.904 flat angles P-C4'-P energy: -22.565 tors. eta vs tors. theta energy: -63.667 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 447 Temperature: 0.950000 Total energy: -687.221757 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -687.221757 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -687.221757 (E_RNA) where: Base-Base interactions energy: -479.694 where: short stacking energy: -183.795 Base-Backbone interact. energy: -1.551 local terms energy: -205.976025 where: bonds (distance) C4'-P energy: -42.443 bonds (distance) P-C4' energy: -43.332 flat angles C4'-P-C4' energy: -46.805 flat angles P-C4'-P energy: -17.333 tors. eta vs tors. theta energy: -56.063 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: 447 Temperature: 1.000000 Total energy: -664.484726 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -664.484726 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -664.484726 (E_RNA) where: Base-Base interactions energy: -438.271 where: short stacking energy: -180.848 Base-Backbone interact. energy: -0.577 local terms energy: -225.636512 where: bonds (distance) C4'-P energy: -43.506 bonds (distance) P-C4' energy: -42.202 flat angles C4'-P-C4' energy: -43.686 flat angles P-C4'-P energy: -34.751 tors. eta vs tors. theta energy: -61.491 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: 6 ===================================== Write number: 447 Temperature: 1.050000 Total energy: -607.807706 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.807706 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.807706 (E_RNA) where: Base-Base interactions energy: -402.117 where: short stacking energy: -176.537 Base-Backbone interact. energy: -2.318 local terms energy: -203.372373 where: bonds (distance) C4'-P energy: -34.903 bonds (distance) P-C4' energy: -38.219 flat angles C4'-P-C4' energy: -45.312 flat angles P-C4'-P energy: -31.241 tors. eta vs tors. theta energy: -53.697 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 447 Temperature: 1.100000 Total energy: -605.064556 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.064556 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.064556 (E_RNA) where: Base-Base interactions energy: -409.131 where: short stacking energy: -195.237 Base-Backbone interact. energy: -0.103 local terms energy: -195.830045 where: bonds (distance) C4'-P energy: -33.004 bonds (distance) P-C4' energy: -39.023 flat angles C4'-P-C4' energy: -30.531 flat angles P-C4'-P energy: -33.560 tors. eta vs tors. theta energy: -59.712 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: 9 ===================================== Write number: 447 Temperature: 1.150000 Total energy: -496.830810 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -496.830810 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -496.830810 (E_RNA) where: Base-Base interactions energy: -330.025 where: short stacking energy: -132.622 Base-Backbone interact. energy: 2.597 local terms energy: -169.402626 where: bonds (distance) C4'-P energy: -33.312 bonds (distance) P-C4' energy: -41.371 flat angles C4'-P-C4' energy: -35.052 flat angles P-C4'-P energy: -26.254 tors. eta vs tors. theta energy: -33.413 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 447 Temperature: 1.200000 Total energy: -474.406070 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -474.406070 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -474.406070 (E_RNA) where: Base-Base interactions energy: -304.684 where: short stacking energy: -133.456 Base-Backbone interact. energy: -0.512 local terms energy: -169.210145 where: bonds (distance) C4'-P energy: -36.260 bonds (distance) P-C4' energy: -37.772 flat angles C4'-P-C4' energy: -27.529 flat angles P-C4'-P energy: -26.364 tors. eta vs tors. theta energy: -41.284 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: 8 ===================================== Write number: 447 Temperature: 1.250000 Total energy: -378.873711 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -378.873711 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -378.873711 (E_RNA) where: Base-Base interactions energy: -236.266 where: short stacking energy: -101.737 Base-Backbone interact. energy: 1.122 local terms energy: -143.730168 where: bonds (distance) C4'-P energy: -35.457 bonds (distance) P-C4' energy: -39.716 flat angles C4'-P-C4' energy: -35.079 flat angles P-C4'-P energy: -14.687 tors. eta vs tors. theta energy: -18.791 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 447 Temperature: 1.300000 Total energy: -305.405806 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -305.405806 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -305.405806 (E_RNA) where: Base-Base interactions energy: -178.352 where: short stacking energy: -81.448 Base-Backbone interact. energy: 0.921 local terms energy: -127.975483 where: bonds (distance) C4'-P energy: -35.959 bonds (distance) P-C4' energy: -29.434 flat angles C4'-P-C4' energy: -32.021 flat angles P-C4'-P energy: -17.615 tors. eta vs tors. theta energy: -12.946 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 447 Temperature: 1.350000 Total energy: -209.559809 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -209.559809 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -209.559809 (E_RNA) where: Base-Base interactions energy: -100.342 where: short stacking energy: -52.691 Base-Backbone interact. energy: -1.335 local terms energy: -107.883059 where: bonds (distance) C4'-P energy: -23.832 bonds (distance) P-C4' energy: -41.651 flat angles C4'-P-C4' energy: -32.089 flat angles P-C4'-P energy: -20.873 tors. eta vs tors. theta energy: 10.563 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 448 Temperature: 0.900000 Total energy: -701.026276 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -701.026276 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -701.026276 (E_RNA) where: Base-Base interactions energy: -489.521 where: short stacking energy: -193.180 Base-Backbone interact. energy: 0.476 local terms energy: -211.980922 where: bonds (distance) C4'-P energy: -33.106 bonds (distance) P-C4' energy: -44.783 flat angles C4'-P-C4' energy: -40.703 flat angles P-C4'-P energy: -32.710 tors. eta vs tors. theta energy: -60.679 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 448 Temperature: 0.950000 Total energy: -675.843321 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -675.843321 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -675.843321 (E_RNA) where: Base-Base interactions energy: -464.807 where: short stacking energy: -189.520 Base-Backbone interact. energy: -0.655 local terms energy: -210.381677 where: bonds (distance) C4'-P energy: -41.684 bonds (distance) P-C4' energy: -42.001 flat angles C4'-P-C4' energy: -45.554 flat angles P-C4'-P energy: -25.468 tors. eta vs tors. theta energy: -55.674 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 448 Temperature: 1.000000 Total energy: -648.844312 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -648.844312 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -648.844312 (E_RNA) where: Base-Base interactions energy: -421.409 where: short stacking energy: -188.200 Base-Backbone interact. energy: -0.583 local terms energy: -226.852013 where: bonds (distance) C4'-P energy: -43.041 bonds (distance) P-C4' energy: -43.237 flat angles C4'-P-C4' energy: -43.433 flat angles P-C4'-P energy: -35.124 tors. eta vs tors. theta energy: -62.016 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 448 Temperature: 1.050000 Total energy: -605.090197 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.090197 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.090197 (E_RNA) where: Base-Base interactions energy: -421.114 where: short stacking energy: -192.959 Base-Backbone interact. energy: -1.278 local terms energy: -182.698741 where: bonds (distance) C4'-P energy: -40.447 bonds (distance) P-C4' energy: -30.237 flat angles C4'-P-C4' energy: -42.188 flat angles P-C4'-P energy: -20.584 tors. eta vs tors. theta energy: -49.243 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: 5, replica: 2 ===================================== Write number: 448 Temperature: 1.100000 Total energy: -602.676326 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.676326 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.676326 (E_RNA) where: Base-Base interactions energy: -394.327 where: short stacking energy: -179.051 Base-Backbone interact. energy: -0.112 local terms energy: -208.237385 where: bonds (distance) C4'-P energy: -36.149 bonds (distance) P-C4' energy: -37.823 flat angles C4'-P-C4' energy: -38.353 flat angles P-C4'-P energy: -36.058 tors. eta vs tors. theta energy: -59.855 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: 9 ===================================== Write number: 448 Temperature: 1.150000 Total energy: -526.983926 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.983926 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.983926 (E_RNA) where: Base-Base interactions energy: -357.947 where: short stacking energy: -154.275 Base-Backbone interact. energy: 2.164 local terms energy: -171.200727 where: bonds (distance) C4'-P energy: -36.966 bonds (distance) P-C4' energy: -31.596 flat angles C4'-P-C4' energy: -43.032 flat angles P-C4'-P energy: -18.255 tors. eta vs tors. theta energy: -41.352 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: 7, replica: 8 ===================================== Write number: 448 Temperature: 1.200000 Total energy: -386.053474 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -386.053474 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -386.053474 (E_RNA) where: Base-Base interactions energy: -240.567 where: short stacking energy: -115.895 Base-Backbone interact. energy: 1.876 local terms energy: -147.362542 where: bonds (distance) C4'-P energy: -26.510 bonds (distance) P-C4' energy: -38.716 flat angles C4'-P-C4' energy: -30.728 flat angles P-C4'-P energy: -17.910 tors. eta vs tors. theta energy: -33.498 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 448 Temperature: 1.250000 Total energy: -450.359323 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -450.359323 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -450.359323 (E_RNA) where: Base-Base interactions energy: -298.541 where: short stacking energy: -121.450 Base-Backbone interact. energy: -0.387 local terms energy: -151.431249 where: bonds (distance) C4'-P energy: -40.209 bonds (distance) P-C4' energy: -31.970 flat angles C4'-P-C4' energy: -36.943 flat angles P-C4'-P energy: -23.790 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: 9, replica: 5 ===================================== Write number: 448 Temperature: 1.300000 Total energy: -305.299543 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -305.299543 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -305.299543 (E_RNA) where: Base-Base interactions energy: -170.189 where: short stacking energy: -87.114 Base-Backbone interact. energy: 0.717 local terms energy: -135.827870 where: bonds (distance) C4'-P energy: -31.891 bonds (distance) P-C4' energy: -38.759 flat angles C4'-P-C4' energy: -25.707 flat angles P-C4'-P energy: -22.784 tors. eta vs tors. theta energy: -16.688 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: 10 ===================================== Write number: 448 Temperature: 1.350000 Total energy: -207.382222 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -207.382222 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -207.382222 (E_RNA) where: Base-Base interactions energy: -93.726 where: short stacking energy: -66.453 Base-Backbone interact. energy: -0.887 local terms energy: -112.769056 where: bonds (distance) C4'-P energy: -21.549 bonds (distance) P-C4' energy: -28.364 flat angles C4'-P-C4' energy: -32.733 flat angles P-C4'-P energy: -23.041 tors. eta vs tors. theta energy: -7.081 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: 449 Temperature: 0.900000 Total energy: -700.839827 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -700.839827 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -700.839827 (E_RNA) where: Base-Base interactions energy: -494.253 where: short stacking energy: -196.997 Base-Backbone interact. energy: -0.959 local terms energy: -205.627904 where: bonds (distance) C4'-P energy: -34.197 bonds (distance) P-C4' energy: -44.535 flat angles C4'-P-C4' energy: -40.926 flat angles P-C4'-P energy: -29.461 tors. eta vs tors. theta energy: -56.509 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 449 Temperature: 0.950000 Total energy: -664.913990 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -664.913990 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -664.913990 (E_RNA) where: Base-Base interactions energy: -447.223 where: short stacking energy: -198.737 Base-Backbone interact. energy: -0.836 local terms energy: -216.854107 where: bonds (distance) C4'-P energy: -36.848 bonds (distance) P-C4' energy: -45.524 flat angles C4'-P-C4' energy: -49.002 flat angles P-C4'-P energy: -31.014 tors. eta vs tors. theta energy: -54.466 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 449 Temperature: 1.000000 Total energy: -676.132792 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -676.132792 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -676.132792 (E_RNA) where: Base-Base interactions energy: -464.261 where: short stacking energy: -192.051 Base-Backbone interact. energy: -0.215 local terms energy: -211.657015 where: bonds (distance) C4'-P energy: -41.556 bonds (distance) P-C4' energy: -41.205 flat angles C4'-P-C4' energy: -41.585 flat angles P-C4'-P energy: -32.661 tors. eta vs tors. theta energy: -54.649 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: 6 ===================================== Write number: 449 Temperature: 1.050000 Total energy: -605.658077 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.658077 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.658077 (E_RNA) where: Base-Base interactions energy: -397.066 where: short stacking energy: -169.200 Base-Backbone interact. energy: -2.157 local terms energy: -206.435450 where: bonds (distance) C4'-P energy: -40.222 bonds (distance) P-C4' energy: -44.476 flat angles C4'-P-C4' energy: -41.905 flat angles P-C4'-P energy: -29.717 tors. eta vs tors. theta energy: -50.115 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: 5, replica: 2 ===================================== Write number: 449 Temperature: 1.100000 Total energy: -608.885150 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.885150 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.885150 (E_RNA) where: Base-Base interactions energy: -410.176 where: short stacking energy: -177.805 Base-Backbone interact. energy: -0.547 local terms energy: -198.162541 where: bonds (distance) C4'-P energy: -36.755 bonds (distance) P-C4' energy: -34.493 flat angles C4'-P-C4' energy: -39.821 flat angles P-C4'-P energy: -29.189 tors. eta vs tors. theta energy: -57.905 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 449 Temperature: 1.150000 Total energy: -516.793436 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.793436 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.793436 (E_RNA) where: Base-Base interactions energy: -346.619 where: short stacking energy: -131.375 Base-Backbone interact. energy: -0.395 local terms energy: -169.779728 where: bonds (distance) C4'-P energy: -33.403 bonds (distance) P-C4' energy: -32.660 flat angles C4'-P-C4' energy: -39.521 flat angles P-C4'-P energy: -32.866 tors. eta vs tors. theta energy: -31.329 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 449 Temperature: 1.200000 Total energy: -391.304109 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -391.304109 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -391.304109 (E_RNA) where: Base-Base interactions energy: -238.895 where: short stacking energy: -125.665 Base-Backbone interact. energy: -1.297 local terms energy: -151.112399 where: bonds (distance) C4'-P energy: -35.536 bonds (distance) P-C4' energy: -39.852 flat angles C4'-P-C4' energy: -34.841 flat angles P-C4'-P energy: -19.763 tors. eta vs tors. theta energy: -21.120 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 449 Temperature: 1.250000 Total energy: -444.521434 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -444.521434 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -444.521434 (E_RNA) where: Base-Base interactions energy: -300.988 where: short stacking energy: -130.497 Base-Backbone interact. energy: -0.280 local terms energy: -143.254080 where: bonds (distance) C4'-P energy: -34.820 bonds (distance) P-C4' energy: -38.945 flat angles C4'-P-C4' energy: -29.149 flat angles P-C4'-P energy: -13.522 tors. eta vs tors. theta energy: -26.818 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: 9, replica: 5 ===================================== Write number: 449 Temperature: 1.300000 Total energy: -301.186559 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -301.186559 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -301.186559 (E_RNA) where: Base-Base interactions energy: -166.040 where: short stacking energy: -83.323 Base-Backbone interact. energy: -0.304 local terms energy: -134.842135 where: bonds (distance) C4'-P energy: -36.041 bonds (distance) P-C4' energy: -40.381 flat angles C4'-P-C4' energy: -30.625 flat angles P-C4'-P energy: -25.863 tors. eta vs tors. theta energy: -1.932 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 449 Temperature: 1.350000 Total energy: -190.233072 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -190.233072 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -190.233072 (E_RNA) where: Base-Base interactions energy: -73.260 where: short stacking energy: -70.810 Base-Backbone interact. energy: 5.600 local terms energy: -122.572835 where: bonds (distance) C4'-P energy: -32.241 bonds (distance) P-C4' energy: -33.840 flat angles C4'-P-C4' energy: -39.021 flat angles P-C4'-P energy: -16.886 tors. eta vs tors. theta energy: -0.585 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: 450 Temperature: 0.900000 Total energy: -683.300434 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -683.300434 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -683.300434 (E_RNA) where: Base-Base interactions energy: -479.939 where: short stacking energy: -204.454 Base-Backbone interact. energy: -0.482 local terms energy: -202.880263 where: bonds (distance) C4'-P energy: -37.479 bonds (distance) P-C4' energy: -38.879 flat angles C4'-P-C4' energy: -42.663 flat angles P-C4'-P energy: -31.525 tors. eta vs tors. theta energy: -52.335 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: 7 ===================================== Write number: 450 Temperature: 0.950000 Total energy: -677.445205 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -677.445205 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -677.445205 (E_RNA) where: Base-Base interactions energy: -455.805 where: short stacking energy: -198.993 Base-Backbone interact. energy: -0.886 local terms energy: -220.754657 where: bonds (distance) C4'-P energy: -37.249 bonds (distance) P-C4' energy: -36.034 flat angles C4'-P-C4' energy: -46.180 flat angles P-C4'-P energy: -35.366 tors. eta vs tors. theta energy: -65.926 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: 3, replica: 4 ===================================== Write number: 450 Temperature: 1.000000 Total energy: -688.490172 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -688.490172 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -688.490172 (E_RNA) where: Base-Base interactions energy: -479.752 where: short stacking energy: -200.167 Base-Backbone interact. energy: 1.114 local terms energy: -209.852569 where: bonds (distance) C4'-P energy: -32.994 bonds (distance) P-C4' energy: -44.843 flat angles C4'-P-C4' energy: -45.478 flat angles P-C4'-P energy: -31.039 tors. eta vs tors. theta energy: -55.498 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: 450 Temperature: 1.050000 Total energy: -612.324494 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -612.324494 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.324494 (E_RNA) where: Base-Base interactions energy: -418.177 where: short stacking energy: -184.648 Base-Backbone interact. energy: -0.129 local terms energy: -194.018288 where: bonds (distance) C4'-P energy: -39.471 bonds (distance) P-C4' energy: -36.279 flat angles C4'-P-C4' energy: -34.945 flat angles P-C4'-P energy: -30.940 tors. eta vs tors. theta energy: -52.382 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 450 Temperature: 1.100000 Total energy: -606.057995 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.057995 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.057995 (E_RNA) where: Base-Base interactions energy: -402.162 where: short stacking energy: -181.993 Base-Backbone interact. energy: -0.341 local terms energy: -203.555420 where: bonds (distance) C4'-P energy: -26.875 bonds (distance) P-C4' energy: -37.968 flat angles C4'-P-C4' energy: -45.173 flat angles P-C4'-P energy: -31.788 tors. eta vs tors. theta energy: -61.750 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: 9 ===================================== Write number: 450 Temperature: 1.150000 Total energy: -542.364019 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.364019 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.364019 (E_RNA) where: Base-Base interactions energy: -374.728 where: short stacking energy: -144.400 Base-Backbone interact. energy: -0.449 local terms energy: -167.186593 where: bonds (distance) C4'-P energy: -37.700 bonds (distance) P-C4' energy: -36.435 flat angles C4'-P-C4' energy: -38.175 flat angles P-C4'-P energy: -17.051 tors. eta vs tors. theta energy: -37.825 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: 1 ===================================== Write number: 450 Temperature: 1.200000 Total energy: -475.361940 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -475.361940 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -475.361940 (E_RNA) where: Base-Base interactions energy: -318.578 where: short stacking energy: -128.532 Base-Backbone interact. energy: -0.348 local terms energy: -156.436120 where: bonds (distance) C4'-P energy: -37.200 bonds (distance) P-C4' energy: -33.951 flat angles C4'-P-C4' energy: -39.093 flat angles P-C4'-P energy: -16.655 tors. eta vs tors. theta energy: -29.537 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 450 Temperature: 1.250000 Total energy: -368.304575 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -368.304575 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -368.304575 (E_RNA) where: Base-Base interactions energy: -224.452 where: short stacking energy: -94.995 Base-Backbone interact. energy: 1.263 local terms energy: -145.115230 where: bonds (distance) C4'-P energy: -32.986 bonds (distance) P-C4' energy: -33.215 flat angles C4'-P-C4' energy: -30.408 flat angles P-C4'-P energy: -26.653 tors. eta vs tors. theta energy: -21.853 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: 9, replica: 5 ===================================== Write number: 450 Temperature: 1.300000 Total energy: -309.681550 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -309.681550 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -309.681550 (E_RNA) where: Base-Base interactions energy: -177.466 where: short stacking energy: -75.657 Base-Backbone interact. energy: -0.219 local terms energy: -131.997139 where: bonds (distance) C4'-P energy: -38.050 bonds (distance) P-C4' energy: -44.867 flat angles C4'-P-C4' energy: -19.607 flat angles P-C4'-P energy: -18.616 tors. eta vs tors. theta energy: -10.858 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: 10 ===================================== Write number: 450 Temperature: 1.350000 Total energy: -167.332571 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -167.332571 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -167.332571 (E_RNA) where: Base-Base interactions energy: -56.487 where: short stacking energy: -54.377 Base-Backbone interact. energy: -0.879 local terms energy: -109.966362 where: bonds (distance) C4'-P energy: -35.296 bonds (distance) P-C4' energy: -44.975 flat angles C4'-P-C4' energy: -32.376 flat angles P-C4'-P energy: -11.631 tors. eta vs tors. theta energy: 14.313 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 451 Temperature: 0.900000 Total energy: -695.871218 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -695.871218 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -695.871218 (E_RNA) where: Base-Base interactions energy: -478.988 where: short stacking energy: -186.504 Base-Backbone interact. energy: -0.392 local terms energy: -216.491820 where: bonds (distance) C4'-P energy: -43.192 bonds (distance) P-C4' energy: -44.688 flat angles C4'-P-C4' energy: -44.872 flat angles P-C4'-P energy: -26.725 tors. eta vs tors. theta energy: -57.015 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 451 Temperature: 0.950000 Total energy: -674.004319 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -674.004319 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -674.004319 (E_RNA) where: Base-Base interactions energy: -449.249 where: short stacking energy: -203.619 Base-Backbone interact. energy: -0.176 local terms energy: -224.578635 where: bonds (distance) C4'-P energy: -40.985 bonds (distance) P-C4' energy: -43.345 flat angles C4'-P-C4' energy: -43.661 flat angles P-C4'-P energy: -35.614 tors. eta vs tors. theta energy: -60.974 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: 3, replica: 4 ===================================== Write number: 451 Temperature: 1.000000 Total energy: -676.435163 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -676.435163 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -676.435163 (E_RNA) where: Base-Base interactions energy: -466.509 where: short stacking energy: -204.447 Base-Backbone interact. energy: -0.025 local terms energy: -209.901552 where: bonds (distance) C4'-P energy: -38.509 bonds (distance) P-C4' energy: -38.846 flat angles C4'-P-C4' energy: -42.644 flat angles P-C4'-P energy: -30.221 tors. eta vs tors. theta energy: -59.681 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 451 Temperature: 1.050000 Total energy: -600.265237 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.265237 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.265237 (E_RNA) where: Base-Base interactions energy: -419.153 where: short stacking energy: -178.802 Base-Backbone interact. energy: 0.417 local terms energy: -181.529299 where: bonds (distance) C4'-P energy: -35.322 bonds (distance) P-C4' energy: -34.086 flat angles C4'-P-C4' energy: -31.299 flat angles P-C4'-P energy: -31.102 tors. eta vs tors. theta energy: -49.721 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: 5, replica: 2 ===================================== Write number: 451 Temperature: 1.100000 Total energy: -601.011152 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.011152 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.011152 (E_RNA) where: Base-Base interactions energy: -420.139 where: short stacking energy: -195.313 Base-Backbone interact. energy: 0.090 local terms energy: -180.961905 where: bonds (distance) C4'-P energy: -39.377 bonds (distance) P-C4' energy: -27.939 flat angles C4'-P-C4' energy: -29.613 flat angles P-C4'-P energy: -21.947 tors. eta vs tors. theta energy: -62.086 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 451 Temperature: 1.150000 Total energy: -546.907478 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.907478 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.907478 (E_RNA) where: Base-Base interactions energy: -373.282 where: short stacking energy: -140.678 Base-Backbone interact. energy: -0.296 local terms energy: -173.328614 where: bonds (distance) C4'-P energy: -35.916 bonds (distance) P-C4' energy: -43.158 flat angles C4'-P-C4' energy: -37.536 flat angles P-C4'-P energy: -23.046 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: 7, replica: 1 ===================================== Write number: 451 Temperature: 1.200000 Total energy: -461.835943 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -461.835943 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -461.835943 (E_RNA) where: Base-Base interactions energy: -304.899 where: short stacking energy: -131.013 Base-Backbone interact. energy: 0.200 local terms energy: -157.137296 where: bonds (distance) C4'-P energy: -37.440 bonds (distance) P-C4' energy: -39.372 flat angles C4'-P-C4' energy: -32.685 flat angles P-C4'-P energy: -20.047 tors. eta vs tors. theta energy: -27.593 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 451 Temperature: 1.250000 Total energy: -409.222860 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -409.222860 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -409.222860 (E_RNA) where: Base-Base interactions energy: -260.813 where: short stacking energy: -124.094 Base-Backbone interact. energy: -1.013 local terms energy: -147.396925 where: bonds (distance) C4'-P energy: -28.126 bonds (distance) P-C4' energy: -38.628 flat angles C4'-P-C4' energy: -39.337 flat angles P-C4'-P energy: -23.997 tors. eta vs tors. theta energy: -17.309 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: 5 ===================================== Write number: 451 Temperature: 1.300000 Total energy: -307.139692 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -307.139692 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -307.139692 (E_RNA) where: Base-Base interactions energy: -193.324 where: short stacking energy: -101.596 Base-Backbone interact. energy: 1.023 local terms energy: -114.839410 where: bonds (distance) C4'-P energy: -36.615 bonds (distance) P-C4' energy: -24.952 flat angles C4'-P-C4' energy: -29.811 flat angles P-C4'-P energy: -11.263 tors. eta vs tors. theta energy: -12.198 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: 10, replica: 10 ===================================== Write number: 451 Temperature: 1.350000 Total energy: -176.147352 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -176.147352 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -176.147352 (E_RNA) where: Base-Base interactions energy: -68.314 where: short stacking energy: -66.335 Base-Backbone interact. energy: 0.715 local terms energy: -108.548569 where: bonds (distance) C4'-P energy: -27.232 bonds (distance) P-C4' energy: -34.420 flat angles C4'-P-C4' energy: -25.009 flat angles P-C4'-P energy: -25.670 tors. eta vs tors. theta energy: 3.783 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 452 Temperature: 0.900000 Total energy: -691.847212 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -691.847212 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -691.847212 (E_RNA) where: Base-Base interactions energy: -475.004 where: short stacking energy: -195.904 Base-Backbone interact. energy: -0.362 local terms energy: -216.481012 where: bonds (distance) C4'-P energy: -38.343 bonds (distance) P-C4' energy: -40.462 flat angles C4'-P-C4' energy: -47.084 flat angles P-C4'-P energy: -30.788 tors. eta vs tors. theta energy: -59.805 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 452 Temperature: 0.950000 Total energy: -685.153039 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -685.153039 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -685.153039 (E_RNA) where: Base-Base interactions energy: -462.752 where: short stacking energy: -215.124 Base-Backbone interact. energy: -0.944 local terms energy: -221.456739 where: bonds (distance) C4'-P energy: -43.300 bonds (distance) P-C4' energy: -36.590 flat angles C4'-P-C4' energy: -43.596 flat angles P-C4'-P energy: -29.842 tors. eta vs tors. theta energy: -68.129 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 452 Temperature: 1.000000 Total energy: -666.859087 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -666.859087 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -666.859087 (E_RNA) where: Base-Base interactions energy: -452.713 where: short stacking energy: -197.816 Base-Backbone interact. energy: -1.242 local terms energy: -212.904032 where: bonds (distance) C4'-P energy: -41.208 bonds (distance) P-C4' energy: -37.860 flat angles C4'-P-C4' energy: -44.117 flat angles P-C4'-P energy: -27.552 tors. eta vs tors. theta energy: -62.166 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: 4, replica: 6 ===================================== Write number: 452 Temperature: 1.050000 Total energy: -602.748913 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.748913 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.748913 (E_RNA) where: Base-Base interactions energy: -401.549 where: short stacking energy: -171.960 Base-Backbone interact. energy: -1.644 local terms energy: -199.555682 where: bonds (distance) C4'-P energy: -30.800 bonds (distance) P-C4' energy: -44.672 flat angles C4'-P-C4' energy: -46.041 flat angles P-C4'-P energy: -26.307 tors. eta vs tors. theta energy: -51.735 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 452 Temperature: 1.100000 Total energy: -583.110893 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.110893 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.110893 (E_RNA) where: Base-Base interactions energy: -382.499 where: short stacking energy: -158.504 Base-Backbone interact. energy: -0.663 local terms energy: -199.948389 where: bonds (distance) C4'-P energy: -30.601 bonds (distance) P-C4' energy: -38.166 flat angles C4'-P-C4' energy: -47.582 flat angles P-C4'-P energy: -33.264 tors. eta vs tors. theta energy: -50.334 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 452 Temperature: 1.150000 Total energy: -588.533541 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.533541 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.533541 (E_RNA) where: Base-Base interactions energy: -378.973 where: short stacking energy: -168.741 Base-Backbone interact. energy: -0.425 local terms energy: -209.135368 where: bonds (distance) C4'-P energy: -41.715 bonds (distance) P-C4' energy: -40.169 flat angles C4'-P-C4' energy: -46.308 flat angles P-C4'-P energy: -24.518 tors. eta vs tors. theta energy: -56.426 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: 452 Temperature: 1.200000 Total energy: -484.132812 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -484.132812 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -484.132812 (E_RNA) where: Base-Base interactions energy: -331.375 where: short stacking energy: -136.006 Base-Backbone interact. energy: 0.271 local terms energy: -153.028641 where: bonds (distance) C4'-P energy: -34.269 bonds (distance) P-C4' energy: -28.939 flat angles C4'-P-C4' energy: -30.426 flat angles P-C4'-P energy: -19.861 tors. eta vs tors. theta energy: -39.534 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: 1 ===================================== Write number: 452 Temperature: 1.250000 Total energy: -453.684861 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -453.684861 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -453.684861 (E_RNA) where: Base-Base interactions energy: -306.920 where: short stacking energy: -130.172 Base-Backbone interact. energy: -0.135 local terms energy: -146.630207 where: bonds (distance) C4'-P energy: -34.088 bonds (distance) P-C4' energy: -37.476 flat angles C4'-P-C4' energy: -31.207 flat angles P-C4'-P energy: -21.663 tors. eta vs tors. theta energy: -22.196 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: 5 ===================================== Write number: 452 Temperature: 1.300000 Total energy: -330.994875 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -330.994875 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -330.994875 (E_RNA) where: Base-Base interactions energy: -183.056 where: short stacking energy: -99.845 Base-Backbone interact. energy: -0.799 local terms energy: -147.139194 where: bonds (distance) C4'-P energy: -27.100 bonds (distance) P-C4' energy: -38.102 flat angles C4'-P-C4' energy: -38.904 flat angles P-C4'-P energy: -29.986 tors. eta vs tors. theta energy: -13.048 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 452 Temperature: 1.350000 Total energy: -285.630714 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -285.630714 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -285.630714 (E_RNA) where: Base-Base interactions energy: -159.075 where: short stacking energy: -82.342 Base-Backbone interact. energy: -0.117 local terms energy: -126.438258 where: bonds (distance) C4'-P energy: -35.528 bonds (distance) P-C4' energy: -36.635 flat angles C4'-P-C4' energy: -35.649 flat angles P-C4'-P energy: -11.963 tors. eta vs tors. theta energy: -6.662 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 453 Temperature: 0.900000 Total energy: -690.099548 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -690.099548 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -690.099548 (E_RNA) where: Base-Base interactions energy: -470.859 where: short stacking energy: -197.490 Base-Backbone interact. energy: -1.209 local terms energy: -218.031473 where: bonds (distance) C4'-P energy: -40.702 bonds (distance) P-C4' energy: -48.284 flat angles C4'-P-C4' energy: -45.973 flat angles P-C4'-P energy: -29.528 tors. eta vs tors. theta energy: -53.544 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: 2, replica: 4 ===================================== Write number: 453 Temperature: 0.950000 Total energy: -678.214560 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -678.214560 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -678.214560 (E_RNA) where: Base-Base interactions energy: -461.451 where: short stacking energy: -201.290 Base-Backbone interact. energy: -1.950 local terms energy: -214.813351 where: bonds (distance) C4'-P energy: -40.115 bonds (distance) P-C4' energy: -42.880 flat angles C4'-P-C4' energy: -43.132 flat angles P-C4'-P energy: -29.575 tors. eta vs tors. theta energy: -59.111 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: 7 ===================================== Write number: 453 Temperature: 1.000000 Total energy: -669.724084 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -669.724084 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -669.724084 (E_RNA) where: Base-Base interactions energy: -452.533 where: short stacking energy: -202.162 Base-Backbone interact. energy: -0.228 local terms energy: -216.962808 where: bonds (distance) C4'-P energy: -27.059 bonds (distance) P-C4' energy: -42.166 flat angles C4'-P-C4' energy: -43.724 flat angles P-C4'-P energy: -36.436 tors. eta vs tors. theta energy: -67.578 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: 6 ===================================== Write number: 453 Temperature: 1.050000 Total energy: -629.658579 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -629.658579 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -629.658579 (E_RNA) where: Base-Base interactions energy: -433.010 where: short stacking energy: -189.833 Base-Backbone interact. energy: -0.758 local terms energy: -195.891194 where: bonds (distance) C4'-P energy: -37.181 bonds (distance) P-C4' energy: -35.042 flat angles C4'-P-C4' energy: -41.610 flat angles P-C4'-P energy: -24.828 tors. eta vs tors. theta energy: -57.230 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: 9 ===================================== Write number: 453 Temperature: 1.100000 Total energy: -562.885946 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.885946 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.885946 (E_RNA) where: Base-Base interactions energy: -388.587 where: short stacking energy: -155.870 Base-Backbone interact. energy: -1.342 local terms energy: -172.956174 where: bonds (distance) C4'-P energy: -29.429 bonds (distance) P-C4' energy: -32.061 flat angles C4'-P-C4' energy: -44.705 flat angles P-C4'-P energy: -27.331 tors. eta vs tors. theta energy: -39.431 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 453 Temperature: 1.150000 Total energy: -587.067297 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.067297 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.067297 (E_RNA) where: Base-Base interactions energy: -398.882 where: short stacking energy: -174.350 Base-Backbone interact. energy: -0.413 local terms energy: -187.772104 where: bonds (distance) C4'-P energy: -33.806 bonds (distance) P-C4' energy: -36.623 flat angles C4'-P-C4' energy: -35.771 flat angles P-C4'-P energy: -26.981 tors. eta vs tors. theta energy: -54.592 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: 8 ===================================== Write number: 453 Temperature: 1.200000 Total energy: -480.802543 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -480.802543 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -480.802543 (E_RNA) where: Base-Base interactions energy: -306.617 where: short stacking energy: -153.717 Base-Backbone interact. energy: 0.520 local terms energy: -174.704972 where: bonds (distance) C4'-P energy: -32.389 bonds (distance) P-C4' energy: -32.092 flat angles C4'-P-C4' energy: -37.885 flat angles P-C4'-P energy: -28.382 tors. eta vs tors. theta energy: -43.957 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: 1 ===================================== Write number: 453 Temperature: 1.250000 Total energy: -461.901440 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -461.901440 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -461.901440 (E_RNA) where: Base-Base interactions energy: -319.840 where: short stacking energy: -138.057 Base-Backbone interact. energy: -0.745 local terms energy: -141.316222 where: bonds (distance) C4'-P energy: -30.091 bonds (distance) P-C4' energy: -34.607 flat angles C4'-P-C4' energy: -34.769 flat angles P-C4'-P energy: -7.743 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: 9, replica: 5 ===================================== Write number: 453 Temperature: 1.300000 Total energy: -349.536157 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -349.536157 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -349.536157 (E_RNA) where: Base-Base interactions energy: -203.178 where: short stacking energy: -114.577 Base-Backbone interact. energy: -0.230 local terms energy: -146.128177 where: bonds (distance) C4'-P energy: -34.559 bonds (distance) P-C4' energy: -31.694 flat angles C4'-P-C4' energy: -34.776 flat angles P-C4'-P energy: -22.899 tors. eta vs tors. theta energy: -22.200 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 453 Temperature: 1.350000 Total energy: -294.769878 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -294.769878 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -294.769878 (E_RNA) where: Base-Base interactions energy: -166.459 where: short stacking energy: -75.625 Base-Backbone interact. energy: -0.889 local terms energy: -127.421869 where: bonds (distance) C4'-P energy: -32.457 bonds (distance) P-C4' energy: -33.325 flat angles C4'-P-C4' energy: -33.786 flat angles P-C4'-P energy: -21.230 tors. eta vs tors. theta energy: -6.624 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 454 Temperature: 0.900000 Total energy: -702.211695 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -702.211695 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -702.211695 (E_RNA) where: Base-Base interactions energy: -473.060 where: short stacking energy: -214.962 Base-Backbone interact. energy: -0.679 local terms energy: -228.472273 where: bonds (distance) C4'-P energy: -45.317 bonds (distance) P-C4' energy: -37.852 flat angles C4'-P-C4' energy: -47.992 flat angles P-C4'-P energy: -31.153 tors. eta vs tors. theta energy: -66.158 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 454 Temperature: 0.950000 Total energy: -689.847407 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -689.847407 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -689.847407 (E_RNA) where: Base-Base interactions energy: -474.976 where: short stacking energy: -196.619 Base-Backbone interact. energy: 1.236 local terms energy: -216.107297 where: bonds (distance) C4'-P energy: -40.769 bonds (distance) P-C4' energy: -44.808 flat angles C4'-P-C4' energy: -44.819 flat angles P-C4'-P energy: -26.846 tors. eta vs tors. theta energy: -58.866 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 454 Temperature: 1.000000 Total energy: -673.595408 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -673.595408 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -673.595408 (E_RNA) where: Base-Base interactions energy: -457.590 where: short stacking energy: -202.181 Base-Backbone interact. energy: 0.429 local terms energy: -216.434638 where: bonds (distance) C4'-P energy: -35.652 bonds (distance) P-C4' energy: -41.832 flat angles C4'-P-C4' energy: -49.225 flat angles P-C4'-P energy: -30.162 tors. eta vs tors. theta energy: -59.563 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: 6 ===================================== Write number: 454 Temperature: 1.050000 Total energy: -612.197710 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -612.197710 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.197710 (E_RNA) where: Base-Base interactions energy: -412.813 where: short stacking energy: -183.563 Base-Backbone interact. energy: 1.230 local terms energy: -200.615533 where: bonds (distance) C4'-P energy: -42.524 bonds (distance) P-C4' energy: -35.307 flat angles C4'-P-C4' energy: -43.893 flat angles P-C4'-P energy: -26.493 tors. eta vs tors. theta energy: -52.399 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 454 Temperature: 1.100000 Total energy: -586.571155 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.571155 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.571155 (E_RNA) where: Base-Base interactions energy: -397.092 where: short stacking energy: -174.779 Base-Backbone interact. energy: 0.082 local terms energy: -189.560757 where: bonds (distance) C4'-P energy: -41.901 bonds (distance) P-C4' energy: -30.097 flat angles C4'-P-C4' energy: -41.898 flat angles P-C4'-P energy: -22.548 tors. eta vs tors. theta energy: -53.116 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: 9 ===================================== Write number: 454 Temperature: 1.150000 Total energy: -536.794883 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.794883 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.794883 (E_RNA) where: Base-Base interactions energy: -369.712 where: short stacking energy: -154.267 Base-Backbone interact. energy: -1.436 local terms energy: -165.646755 where: bonds (distance) C4'-P energy: -41.511 bonds (distance) P-C4' energy: -34.351 flat angles C4'-P-C4' energy: -38.897 flat angles P-C4'-P energy: -10.020 tors. eta vs tors. theta energy: -40.868 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: 1 ===================================== Write number: 454 Temperature: 1.200000 Total energy: -449.067560 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -449.067560 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -449.067560 (E_RNA) where: Base-Base interactions energy: -303.614 where: short stacking energy: -108.103 Base-Backbone interact. energy: -0.129 local terms energy: -145.325317 where: bonds (distance) C4'-P energy: -39.580 bonds (distance) P-C4' energy: -27.861 flat angles C4'-P-C4' energy: -39.089 flat angles P-C4'-P energy: -20.494 tors. eta vs tors. theta energy: -18.300 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 454 Temperature: 1.250000 Total energy: -450.543666 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -450.543666 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -450.543666 (E_RNA) where: Base-Base interactions energy: -295.449 where: short stacking energy: -145.282 Base-Backbone interact. energy: -0.378 local terms energy: -154.716610 where: bonds (distance) C4'-P energy: -30.063 bonds (distance) P-C4' energy: -32.194 flat angles C4'-P-C4' energy: -33.314 flat angles P-C4'-P energy: -25.288 tors. eta vs tors. theta energy: -33.858 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: 5 ===================================== Write number: 454 Temperature: 1.300000 Total energy: -340.228468 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -340.228468 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -340.228468 (E_RNA) where: Base-Base interactions energy: -203.611 where: short stacking energy: -105.640 Base-Backbone interact. energy: -0.183 local terms energy: -136.433942 where: bonds (distance) C4'-P energy: -32.617 bonds (distance) P-C4' energy: -35.746 flat angles C4'-P-C4' energy: -30.894 flat angles P-C4'-P energy: -21.887 tors. eta vs tors. theta energy: -15.290 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 454 Temperature: 1.350000 Total energy: -285.946701 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -285.946701 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -285.946701 (E_RNA) where: Base-Base interactions energy: -175.614 where: short stacking energy: -89.890 Base-Backbone interact. energy: 1.977 local terms energy: -112.310152 where: bonds (distance) C4'-P energy: -33.793 bonds (distance) P-C4' energy: -36.699 flat angles C4'-P-C4' energy: -28.198 flat angles P-C4'-P energy: -10.210 tors. eta vs tors. theta energy: -3.410 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: 1, replica: 4 ===================================== Write number: 455 Temperature: 0.900000 Total energy: -696.879467 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -696.879467 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -696.879467 (E_RNA) where: Base-Base interactions energy: -489.108 where: short stacking energy: -218.135 Base-Backbone interact. energy: -1.142 local terms energy: -206.629398 where: bonds (distance) C4'-P energy: -33.557 bonds (distance) P-C4' energy: -39.366 flat angles C4'-P-C4' energy: -47.824 flat angles P-C4'-P energy: -21.534 tors. eta vs tors. theta energy: -64.348 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: 2, replica: 7 ===================================== Write number: 455 Temperature: 0.950000 Total energy: -685.950484 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -685.950484 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -685.950484 (E_RNA) where: Base-Base interactions energy: -463.000 where: short stacking energy: -195.664 Base-Backbone interact. energy: -0.404 local terms energy: -222.546456 where: bonds (distance) C4'-P energy: -40.516 bonds (distance) P-C4' energy: -42.043 flat angles C4'-P-C4' energy: -40.687 flat angles P-C4'-P energy: -35.538 tors. eta vs tors. theta energy: -63.763 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 455 Temperature: 1.000000 Total energy: -681.463418 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -681.463418 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -681.463418 (E_RNA) where: Base-Base interactions energy: -467.410 where: short stacking energy: -187.830 Base-Backbone interact. energy: -0.433 local terms energy: -213.619573 where: bonds (distance) C4'-P energy: -41.152 bonds (distance) P-C4' energy: -42.063 flat angles C4'-P-C4' energy: -46.416 flat angles P-C4'-P energy: -28.662 tors. eta vs tors. theta energy: -55.327 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 455 Temperature: 1.050000 Total energy: -612.794507 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -612.794507 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.794507 (E_RNA) where: Base-Base interactions energy: -409.549 where: short stacking energy: -181.841 Base-Backbone interact. energy: -1.262 local terms energy: -201.983651 where: bonds (distance) C4'-P energy: -39.415 bonds (distance) P-C4' energy: -36.641 flat angles C4'-P-C4' energy: -44.420 flat angles P-C4'-P energy: -25.041 tors. eta vs tors. theta energy: -56.467 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 455 Temperature: 1.100000 Total energy: -597.311040 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.311040 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.311040 (E_RNA) where: Base-Base interactions energy: -396.058 where: short stacking energy: -173.298 Base-Backbone interact. energy: -0.510 local terms energy: -200.743454 where: bonds (distance) C4'-P energy: -28.232 bonds (distance) P-C4' energy: -41.767 flat angles C4'-P-C4' energy: -41.052 flat angles P-C4'-P energy: -32.187 tors. eta vs tors. theta energy: -57.505 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 455 Temperature: 1.150000 Total energy: -522.122003 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.122003 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.122003 (E_RNA) where: Base-Base interactions energy: -353.073 where: short stacking energy: -138.903 Base-Backbone interact. energy: -0.441 local terms energy: -168.608099 where: bonds (distance) C4'-P energy: -36.679 bonds (distance) P-C4' energy: -32.360 flat angles C4'-P-C4' energy: -35.899 flat angles P-C4'-P energy: -31.632 tors. eta vs tors. theta energy: -32.038 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: 7, replica: 1 ===================================== Write number: 455 Temperature: 1.200000 Total energy: -407.024820 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -407.024820 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -407.024820 (E_RNA) where: Base-Base interactions energy: -267.644 where: short stacking energy: -140.324 Base-Backbone interact. energy: -0.713 local terms energy: -138.667348 where: bonds (distance) C4'-P energy: -21.168 bonds (distance) P-C4' energy: -32.070 flat angles C4'-P-C4' energy: -36.840 flat angles P-C4'-P energy: -21.608 tors. eta vs tors. theta energy: -26.981 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 455 Temperature: 1.250000 Total energy: -479.244005 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -479.244005 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -479.244005 (E_RNA) where: Base-Base interactions energy: -298.766 where: short stacking energy: -135.832 Base-Backbone interact. energy: -0.616 local terms energy: -179.861975 where: bonds (distance) C4'-P energy: -35.143 bonds (distance) P-C4' energy: -36.431 flat angles C4'-P-C4' energy: -43.750 flat angles P-C4'-P energy: -32.623 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: 9, replica: 5 ===================================== Write number: 455 Temperature: 1.300000 Total energy: -311.565886 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -311.565886 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -311.565886 (E_RNA) where: Base-Base interactions energy: -182.621 where: short stacking energy: -81.989 Base-Backbone interact. energy: 0.841 local terms energy: -129.786101 where: bonds (distance) C4'-P energy: -30.473 bonds (distance) P-C4' energy: -25.267 flat angles C4'-P-C4' energy: -35.268 flat angles P-C4'-P energy: -28.439 tors. eta vs tors. theta energy: -10.339 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 455 Temperature: 1.350000 Total energy: -264.157111 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -264.157111 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -264.157111 (E_RNA) where: Base-Base interactions energy: -123.889 where: short stacking energy: -67.872 Base-Backbone interact. energy: 3.629 local terms energy: -143.897885 where: bonds (distance) C4'-P energy: -31.559 bonds (distance) P-C4' energy: -36.051 flat angles C4'-P-C4' energy: -43.253 flat angles P-C4'-P energy: -28.191 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: 7 ===================================== Write number: 456 Temperature: 0.900000 Total energy: -691.045084 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -691.045084 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -691.045084 (E_RNA) where: Base-Base interactions energy: -466.429 where: short stacking energy: -200.522 Base-Backbone interact. energy: -0.556 local terms energy: -224.060101 where: bonds (distance) C4'-P energy: -39.353 bonds (distance) P-C4' energy: -42.004 flat angles C4'-P-C4' energy: -40.179 flat angles P-C4'-P energy: -35.823 tors. eta vs tors. theta energy: -66.702 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 456 Temperature: 0.950000 Total energy: -679.994762 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -679.994762 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -679.994762 (E_RNA) where: Base-Base interactions energy: -468.915 where: short stacking energy: -186.641 Base-Backbone interact. energy: -0.182 local terms energy: -210.897147 where: bonds (distance) C4'-P energy: -30.376 bonds (distance) P-C4' energy: -42.477 flat angles C4'-P-C4' energy: -43.585 flat angles P-C4'-P energy: -39.404 tors. eta vs tors. theta energy: -55.056 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: 456 Temperature: 1.000000 Total energy: -677.409531 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -677.409531 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -677.409531 (E_RNA) where: Base-Base interactions energy: -463.795 where: short stacking energy: -188.366 Base-Backbone interact. energy: -0.004 local terms energy: -213.611435 where: bonds (distance) C4'-P energy: -47.057 bonds (distance) P-C4' energy: -38.752 flat angles C4'-P-C4' energy: -46.467 flat angles P-C4'-P energy: -25.754 tors. eta vs tors. theta energy: -55.581 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: 4, replica: 6 ===================================== Write number: 456 Temperature: 1.050000 Total energy: -602.497259 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.497259 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.497259 (E_RNA) where: Base-Base interactions energy: -406.386 where: short stacking energy: -175.126 Base-Backbone interact. energy: 0.363 local terms energy: -196.474817 where: bonds (distance) C4'-P energy: -36.030 bonds (distance) P-C4' energy: -38.936 flat angles C4'-P-C4' energy: -43.633 flat angles P-C4'-P energy: -24.998 tors. eta vs tors. theta energy: -52.878 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: 2 ===================================== Write number: 456 Temperature: 1.100000 Total energy: -605.988800 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.988800 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.988800 (E_RNA) where: Base-Base interactions energy: -409.700 where: short stacking energy: -186.130 Base-Backbone interact. energy: 0.903 local terms energy: -197.192464 where: bonds (distance) C4'-P energy: -33.930 bonds (distance) P-C4' energy: -34.086 flat angles C4'-P-C4' energy: -43.141 flat angles P-C4'-P energy: -31.979 tors. eta vs tors. theta energy: -54.057 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 456 Temperature: 1.150000 Total energy: -550.308801 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.308801 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.308801 (E_RNA) where: Base-Base interactions energy: -384.407 where: short stacking energy: -151.047 Base-Backbone interact. energy: -0.455 local terms energy: -165.445988 where: bonds (distance) C4'-P energy: -33.445 bonds (distance) P-C4' energy: -27.725 flat angles C4'-P-C4' energy: -43.023 flat angles P-C4'-P energy: -24.581 tors. eta vs tors. theta energy: -36.672 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: 456 Temperature: 1.200000 Total energy: -469.272111 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -469.272111 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -469.272111 (E_RNA) where: Base-Base interactions energy: -301.758 where: short stacking energy: -139.650 Base-Backbone interact. energy: -0.223 local terms energy: -167.291118 where: bonds (distance) C4'-P energy: -29.155 bonds (distance) P-C4' energy: -35.900 flat angles C4'-P-C4' energy: -36.062 flat angles P-C4'-P energy: -33.151 tors. eta vs tors. theta energy: -33.022 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 456 Temperature: 1.250000 Total energy: -388.929766 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -388.929766 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -388.929766 (E_RNA) where: Base-Base interactions energy: -245.558 where: short stacking energy: -118.544 Base-Backbone interact. energy: -0.956 local terms energy: -142.415591 where: bonds (distance) C4'-P energy: -30.050 bonds (distance) P-C4' energy: -23.949 flat angles C4'-P-C4' energy: -37.059 flat angles P-C4'-P energy: -27.289 tors. eta vs tors. theta energy: -24.068 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 456 Temperature: 1.300000 Total energy: -297.406411 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -297.406411 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -297.406411 (E_RNA) where: Base-Base interactions energy: -163.842 where: short stacking energy: -92.461 Base-Backbone interact. energy: 0.246 local terms energy: -133.810227 where: bonds (distance) C4'-P energy: -31.768 bonds (distance) P-C4' energy: -32.150 flat angles C4'-P-C4' energy: -38.650 flat angles P-C4'-P energy: -17.203 tors. eta vs tors. theta energy: -14.039 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: 5 ===================================== Write number: 456 Temperature: 1.350000 Total energy: -307.884801 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -307.884801 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -307.884801 (E_RNA) where: Base-Base interactions energy: -171.385 where: short stacking energy: -76.830 Base-Backbone interact. energy: -0.425 local terms energy: -136.074874 where: bonds (distance) C4'-P energy: -29.744 bonds (distance) P-C4' energy: -39.809 flat angles C4'-P-C4' energy: -33.165 flat angles P-C4'-P energy: -26.386 tors. eta vs tors. theta energy: -6.971 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 457 Temperature: 0.900000 Total energy: -706.496271 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -706.496271 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -706.496271 (E_RNA) where: Base-Base interactions energy: -461.767 where: short stacking energy: -212.560 Base-Backbone interact. energy: -0.741 local terms energy: -243.988437 where: bonds (distance) C4'-P energy: -40.794 bonds (distance) P-C4' energy: -45.874 flat angles C4'-P-C4' energy: -50.134 flat angles P-C4'-P energy: -34.690 tors. eta vs tors. theta energy: -72.496 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 457 Temperature: 0.950000 Total energy: -686.489662 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -686.489662 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -686.489662 (E_RNA) where: Base-Base interactions energy: -465.951 where: short stacking energy: -184.538 Base-Backbone interact. energy: -0.189 local terms energy: -220.349346 where: bonds (distance) C4'-P energy: -43.858 bonds (distance) P-C4' energy: -45.624 flat angles C4'-P-C4' energy: -39.689 flat angles P-C4'-P energy: -32.045 tors. eta vs tors. theta energy: -59.133 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 457 Temperature: 1.000000 Total energy: -676.102574 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -676.102574 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -676.102574 (E_RNA) where: Base-Base interactions energy: -460.385 where: short stacking energy: -196.964 Base-Backbone interact. energy: -0.191 local terms energy: -215.527018 where: bonds (distance) C4'-P energy: -38.032 bonds (distance) P-C4' energy: -35.712 flat angles C4'-P-C4' energy: -50.803 flat angles P-C4'-P energy: -31.021 tors. eta vs tors. theta energy: -59.958 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: 4, replica: 2 ===================================== Write number: 457 Temperature: 1.050000 Total energy: -625.732607 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -625.732607 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -625.732607 (E_RNA) where: Base-Base interactions energy: -409.535 where: short stacking energy: -184.597 Base-Backbone interact. energy: -0.112 local terms energy: -216.086332 where: bonds (distance) C4'-P energy: -45.500 bonds (distance) P-C4' energy: -32.428 flat angles C4'-P-C4' energy: -48.626 flat angles P-C4'-P energy: -30.089 tors. eta vs tors. theta energy: -59.444 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 457 Temperature: 1.100000 Total energy: -589.356753 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.356753 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.356753 (E_RNA) where: Base-Base interactions energy: -392.916 where: short stacking energy: -177.988 Base-Backbone interact. energy: -0.677 local terms energy: -195.764063 where: bonds (distance) C4'-P energy: -36.286 bonds (distance) P-C4' energy: -37.000 flat angles C4'-P-C4' energy: -37.221 flat angles P-C4'-P energy: -29.010 tors. eta vs tors. theta energy: -56.247 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 457 Temperature: 1.150000 Total energy: -567.431663 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.431663 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.431663 (E_RNA) where: Base-Base interactions energy: -397.946 where: short stacking energy: -155.599 Base-Backbone interact. energy: -0.401 local terms energy: -169.084678 where: bonds (distance) C4'-P energy: -30.610 bonds (distance) P-C4' energy: -37.569 flat angles C4'-P-C4' energy: -35.916 flat angles P-C4'-P energy: -31.267 tors. eta vs tors. theta energy: -33.723 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 457 Temperature: 1.200000 Total energy: -452.454919 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -452.454919 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -452.454919 (E_RNA) where: Base-Base interactions energy: -277.496 where: short stacking energy: -134.050 Base-Backbone interact. energy: 0.155 local terms energy: -175.114804 where: bonds (distance) C4'-P energy: -37.339 bonds (distance) P-C4' energy: -47.487 flat angles C4'-P-C4' energy: -34.791 flat angles P-C4'-P energy: -28.872 tors. eta vs tors. theta energy: -26.626 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 457 Temperature: 1.250000 Total energy: -424.819055 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -424.819055 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -424.819055 (E_RNA) where: Base-Base interactions energy: -266.023 where: short stacking energy: -135.582 Base-Backbone interact. energy: -0.508 local terms energy: -158.287773 where: bonds (distance) C4'-P energy: -36.560 bonds (distance) P-C4' energy: -41.282 flat angles C4'-P-C4' energy: -28.504 flat angles P-C4'-P energy: -24.345 tors. eta vs tors. theta energy: -27.597 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 457 Temperature: 1.300000 Total energy: -311.987002 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -311.987002 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -311.987002 (E_RNA) where: Base-Base interactions energy: -162.169 where: short stacking energy: -86.795 Base-Backbone interact. energy: -0.080 local terms energy: -149.738258 where: bonds (distance) C4'-P energy: -39.293 bonds (distance) P-C4' energy: -35.901 flat angles C4'-P-C4' energy: -38.345 flat angles P-C4'-P energy: -20.720 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: 10, replica: 5 ===================================== Write number: 457 Temperature: 1.350000 Total energy: -306.560281 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -306.560281 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -306.560281 (E_RNA) where: Base-Base interactions energy: -183.938 where: short stacking energy: -87.704 Base-Backbone interact. energy: -0.981 local terms energy: -121.642122 where: bonds (distance) C4'-P energy: -37.784 bonds (distance) P-C4' energy: -27.905 flat angles C4'-P-C4' energy: -29.607 flat angles P-C4'-P energy: -19.446 tors. eta vs tors. theta energy: -6.900 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 458 Temperature: 0.900000 Total energy: -700.173704 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -700.173704 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -700.173704 (E_RNA) where: Base-Base interactions energy: -472.897 where: short stacking energy: -212.758 Base-Backbone interact. energy: 0.316 local terms energy: -227.591899 where: bonds (distance) C4'-P energy: -42.565 bonds (distance) P-C4' energy: -48.504 flat angles C4'-P-C4' energy: -41.532 flat angles P-C4'-P energy: -29.658 tors. eta vs tors. theta energy: -65.333 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: 4 ===================================== Write number: 458 Temperature: 0.950000 Total energy: -696.656114 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -696.656114 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -696.656114 (E_RNA) where: Base-Base interactions energy: -469.590 where: short stacking energy: -206.746 Base-Backbone interact. energy: -0.106 local terms energy: -226.960522 where: bonds (distance) C4'-P energy: -43.469 bonds (distance) P-C4' energy: -39.913 flat angles C4'-P-C4' energy: -47.390 flat angles P-C4'-P energy: -36.259 tors. eta vs tors. theta energy: -59.930 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 458 Temperature: 1.000000 Total energy: -656.714443 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -656.714443 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -656.714443 (E_RNA) where: Base-Base interactions energy: -433.976 where: short stacking energy: -188.894 Base-Backbone interact. energy: -3.104 local terms energy: -219.634207 where: bonds (distance) C4'-P energy: -40.627 bonds (distance) P-C4' energy: -38.221 flat angles C4'-P-C4' energy: -47.463 flat angles P-C4'-P energy: -35.210 tors. eta vs tors. theta energy: -58.113 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: 2 ===================================== Write number: 458 Temperature: 1.050000 Total energy: -617.616432 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -617.616432 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -617.616432 (E_RNA) where: Base-Base interactions energy: -402.056 where: short stacking energy: -174.322 Base-Backbone interact. energy: -1.412 local terms energy: -214.148327 where: bonds (distance) C4'-P energy: -39.406 bonds (distance) P-C4' energy: -39.772 flat angles C4'-P-C4' energy: -40.651 flat angles P-C4'-P energy: -28.122 tors. eta vs tors. theta energy: -66.197 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: 5, replica: 6 ===================================== Write number: 458 Temperature: 1.100000 Total energy: -607.893530 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.893530 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.893530 (E_RNA) where: Base-Base interactions energy: -413.264 where: short stacking energy: -179.341 Base-Backbone interact. energy: -0.969 local terms energy: -193.660004 where: bonds (distance) C4'-P energy: -33.847 bonds (distance) P-C4' energy: -34.537 flat angles C4'-P-C4' energy: -43.326 flat angles P-C4'-P energy: -31.265 tors. eta vs tors. theta energy: -50.684 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: 9 ===================================== Write number: 458 Temperature: 1.150000 Total energy: -577.732229 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.732229 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.732229 (E_RNA) where: Base-Base interactions energy: -399.523 where: short stacking energy: -172.992 Base-Backbone interact. energy: -0.371 local terms energy: -177.838367 where: bonds (distance) C4'-P energy: -31.246 bonds (distance) P-C4' energy: -29.069 flat angles C4'-P-C4' energy: -34.863 flat angles P-C4'-P energy: -29.734 tors. eta vs tors. theta energy: -52.927 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: 458 Temperature: 1.200000 Total energy: -435.362186 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -435.362186 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -435.362186 (E_RNA) where: Base-Base interactions energy: -269.139 where: short stacking energy: -116.157 Base-Backbone interact. energy: -0.970 local terms energy: -165.253402 where: bonds (distance) C4'-P energy: -33.035 bonds (distance) P-C4' energy: -40.890 flat angles C4'-P-C4' energy: -35.651 flat angles P-C4'-P energy: -27.609 tors. eta vs tors. theta energy: -28.069 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: 8, replica: 1 ===================================== Write number: 458 Temperature: 1.250000 Total energy: -421.026236 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -421.026236 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -421.026236 (E_RNA) where: Base-Base interactions energy: -274.951 where: short stacking energy: -128.068 Base-Backbone interact. energy: 2.906 local terms energy: -148.981096 where: bonds (distance) C4'-P energy: -32.601 bonds (distance) P-C4' energy: -32.946 flat angles C4'-P-C4' energy: -31.624 flat angles P-C4'-P energy: -23.131 tors. eta vs tors. theta energy: -28.680 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: 9, replica: 5 ===================================== Write number: 458 Temperature: 1.300000 Total energy: -283.500273 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -283.500273 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -283.500273 (E_RNA) where: Base-Base interactions energy: -150.360 where: short stacking energy: -75.918 Base-Backbone interact. energy: -0.865 local terms energy: -132.274818 where: bonds (distance) C4'-P energy: -28.076 bonds (distance) P-C4' energy: -31.877 flat angles C4'-P-C4' energy: -38.750 flat angles P-C4'-P energy: -20.497 tors. eta vs tors. theta energy: -13.074 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 458 Temperature: 1.350000 Total energy: -286.323278 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -286.323278 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -286.323278 (E_RNA) where: Base-Base interactions energy: -150.193 where: short stacking energy: -82.627 Base-Backbone interact. energy: -0.719 local terms energy: -135.411837 where: bonds (distance) C4'-P energy: -38.674 bonds (distance) P-C4' energy: -39.867 flat angles C4'-P-C4' energy: -37.476 flat angles P-C4'-P energy: -14.506 tors. eta vs tors. theta energy: -4.889 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 459 Temperature: 0.900000 Total energy: -707.525257 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -707.525257 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -707.525257 (E_RNA) where: Base-Base interactions energy: -475.616 where: short stacking energy: -210.668 Base-Backbone interact. energy: -1.963 local terms energy: -229.946095 where: bonds (distance) C4'-P energy: -45.058 bonds (distance) P-C4' energy: -41.884 flat angles C4'-P-C4' energy: -49.575 flat angles P-C4'-P energy: -27.416 tors. eta vs tors. theta energy: -66.012 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 459 Temperature: 0.950000 Total energy: -679.852752 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -679.852752 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -679.852752 (E_RNA) where: Base-Base interactions energy: -462.526 where: short stacking energy: -197.478 Base-Backbone interact. energy: -0.040 local terms energy: -217.286730 where: bonds (distance) C4'-P energy: -37.885 bonds (distance) P-C4' energy: -43.253 flat angles C4'-P-C4' energy: -46.656 flat angles P-C4'-P energy: -32.337 tors. eta vs tors. theta energy: -57.156 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: 4 ===================================== Write number: 459 Temperature: 1.000000 Total energy: -662.464088 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -662.464088 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -662.464088 (E_RNA) where: Base-Base interactions energy: -466.023 where: short stacking energy: -187.302 Base-Backbone interact. energy: -0.267 local terms energy: -196.174513 where: bonds (distance) C4'-P energy: -36.992 bonds (distance) P-C4' energy: -28.919 flat angles C4'-P-C4' energy: -39.617 flat angles P-C4'-P energy: -34.857 tors. eta vs tors. theta energy: -55.790 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: 6 ===================================== Write number: 459 Temperature: 1.050000 Total energy: -623.012265 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -623.012265 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -623.012265 (E_RNA) where: Base-Base interactions energy: -413.127 where: short stacking energy: -182.958 Base-Backbone interact. energy: -1.685 local terms energy: -208.200344 where: bonds (distance) C4'-P energy: -37.184 bonds (distance) P-C4' energy: -41.241 flat angles C4'-P-C4' energy: -41.001 flat angles P-C4'-P energy: -33.324 tors. eta vs tors. theta energy: -55.450 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: 5, replica: 2 ===================================== Write number: 459 Temperature: 1.100000 Total energy: -608.575326 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.575326 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.575326 (E_RNA) where: Base-Base interactions energy: -409.550 where: short stacking energy: -176.959 Base-Backbone interact. energy: 0.155 local terms energy: -199.180318 where: bonds (distance) C4'-P energy: -33.098 bonds (distance) P-C4' energy: -35.357 flat angles C4'-P-C4' energy: -42.707 flat angles P-C4'-P energy: -31.777 tors. eta vs tors. theta energy: -56.242 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: 9 ===================================== Write number: 459 Temperature: 1.150000 Total energy: -567.511586 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.511586 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.511586 (E_RNA) where: Base-Base interactions energy: -385.869 where: short stacking energy: -149.896 Base-Backbone interact. energy: -1.377 local terms energy: -180.265635 where: bonds (distance) C4'-P energy: -40.180 bonds (distance) P-C4' energy: -35.223 flat angles C4'-P-C4' energy: -37.210 flat angles P-C4'-P energy: -26.520 tors. eta vs tors. theta energy: -41.131 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 459 Temperature: 1.200000 Total energy: -395.767300 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -395.767300 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -395.767300 (E_RNA) where: Base-Base interactions energy: -239.097 where: short stacking energy: -101.286 Base-Backbone interact. energy: -1.110 local terms energy: -155.560368 where: bonds (distance) C4'-P energy: -32.738 bonds (distance) P-C4' energy: -41.450 flat angles C4'-P-C4' energy: -34.707 flat angles P-C4'-P energy: -26.179 tors. eta vs tors. theta energy: -20.487 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: 1 ===================================== Write number: 459 Temperature: 1.250000 Total energy: -402.567351 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -402.567351 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -402.567351 (E_RNA) where: Base-Base interactions energy: -259.374 where: short stacking energy: -123.565 Base-Backbone interact. energy: 0.001 local terms energy: -143.195073 where: bonds (distance) C4'-P energy: -26.115 bonds (distance) P-C4' energy: -34.146 flat angles C4'-P-C4' energy: -42.700 flat angles P-C4'-P energy: -14.785 tors. eta vs tors. theta energy: -25.450 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: 5 ===================================== Write number: 459 Temperature: 1.300000 Total energy: -282.270096 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -282.270096 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -282.270096 (E_RNA) where: Base-Base interactions energy: -166.606 where: short stacking energy: -87.584 Base-Backbone interact. energy: -0.831 local terms energy: -114.832783 where: bonds (distance) C4'-P energy: -27.640 bonds (distance) P-C4' energy: -24.548 flat angles C4'-P-C4' energy: -36.877 flat angles P-C4'-P energy: -25.137 tors. eta vs tors. theta energy: -0.632 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 459 Temperature: 1.350000 Total energy: -285.207008 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -285.207008 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -285.207008 (E_RNA) where: Base-Base interactions energy: -169.784 where: short stacking energy: -93.565 Base-Backbone interact. energy: 1.037 local terms energy: -116.460215 where: bonds (distance) C4'-P energy: -28.576 bonds (distance) P-C4' energy: -37.727 flat angles C4'-P-C4' energy: -24.440 flat angles P-C4'-P energy: -7.795 tors. eta vs tors. theta energy: -17.922 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 460 Temperature: 0.900000 Total energy: -694.129355 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -694.129355 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -694.129355 (E_RNA) where: Base-Base interactions energy: -464.945 where: short stacking energy: -212.688 Base-Backbone interact. energy: -0.306 local terms energy: -228.878355 where: bonds (distance) C4'-P energy: -38.531 bonds (distance) P-C4' energy: -47.539 flat angles C4'-P-C4' energy: -46.459 flat angles P-C4'-P energy: -33.976 tors. eta vs tors. theta energy: -62.373 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 460 Temperature: 0.950000 Total energy: -672.281943 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -672.281943 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -672.281943 (E_RNA) where: Base-Base interactions energy: -457.398 where: short stacking energy: -190.096 Base-Backbone interact. energy: -1.623 local terms energy: -213.260972 where: bonds (distance) C4'-P energy: -40.965 bonds (distance) P-C4' energy: -39.743 flat angles C4'-P-C4' energy: -47.404 flat angles P-C4'-P energy: -26.767 tors. eta vs tors. theta energy: -58.382 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 460 Temperature: 1.000000 Total energy: -660.341222 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -660.341222 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -660.341222 (E_RNA) where: Base-Base interactions energy: -451.609 where: short stacking energy: -189.788 Base-Backbone interact. energy: -0.153 local terms energy: -208.579099 where: bonds (distance) C4'-P energy: -36.307 bonds (distance) P-C4' energy: -45.721 flat angles C4'-P-C4' energy: -44.287 flat angles P-C4'-P energy: -31.326 tors. eta vs tors. theta energy: -50.939 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: 6 ===================================== Write number: 460 Temperature: 1.050000 Total energy: -614.906320 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -614.906320 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -614.906320 (E_RNA) where: Base-Base interactions energy: -417.674 where: short stacking energy: -175.917 Base-Backbone interact. energy: -0.922 local terms energy: -196.309820 where: bonds (distance) C4'-P energy: -24.313 bonds (distance) P-C4' energy: -37.910 flat angles C4'-P-C4' energy: -43.531 flat angles P-C4'-P energy: -31.393 tors. eta vs tors. theta energy: -59.162 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: 9 ===================================== Write number: 460 Temperature: 1.100000 Total energy: -592.806851 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.806851 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.806851 (E_RNA) where: Base-Base interactions energy: -419.642 where: short stacking energy: -166.082 Base-Backbone interact. energy: -1.671 local terms energy: -171.493999 where: bonds (distance) C4'-P energy: -33.918 bonds (distance) P-C4' energy: -33.705 flat angles C4'-P-C4' energy: -41.570 flat angles P-C4'-P energy: -27.137 tors. eta vs tors. theta energy: -35.163 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 460 Temperature: 1.150000 Total energy: -558.969053 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.969053 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.969053 (E_RNA) where: Base-Base interactions energy: -370.236 where: short stacking energy: -169.218 Base-Backbone interact. energy: -0.261 local terms energy: -188.472394 where: bonds (distance) C4'-P energy: -36.182 bonds (distance) P-C4' energy: -29.120 flat angles C4'-P-C4' energy: -43.411 flat angles P-C4'-P energy: -23.739 tors. eta vs tors. theta energy: -56.020 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: 1 ===================================== Write number: 460 Temperature: 1.200000 Total energy: -381.688910 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -381.688910 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -381.688910 (E_RNA) where: Base-Base interactions energy: -229.197 where: short stacking energy: -108.440 Base-Backbone interact. energy: -2.105 local terms energy: -150.386629 where: bonds (distance) C4'-P energy: -35.192 bonds (distance) P-C4' energy: -38.117 flat angles C4'-P-C4' energy: -24.535 flat angles P-C4'-P energy: -26.770 tors. eta vs tors. theta energy: -25.772 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 460 Temperature: 1.250000 Total energy: -375.969606 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -375.969606 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -375.969606 (E_RNA) where: Base-Base interactions energy: -231.980 where: short stacking energy: -118.897 Base-Backbone interact. energy: -1.091 local terms energy: -142.898700 where: bonds (distance) C4'-P energy: -37.468 bonds (distance) P-C4' energy: -25.625 flat angles C4'-P-C4' energy: -35.070 flat angles P-C4'-P energy: -18.411 tors. eta vs tors. theta energy: -26.324 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: 9, replica: 5 ===================================== Write number: 460 Temperature: 1.300000 Total energy: -311.053664 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -311.053664 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -311.053664 (E_RNA) where: Base-Base interactions energy: -168.931 where: short stacking energy: -96.420 Base-Backbone interact. energy: -0.622 local terms energy: -141.500008 where: bonds (distance) C4'-P energy: -32.956 bonds (distance) P-C4' energy: -35.875 flat angles C4'-P-C4' energy: -27.056 flat angles P-C4'-P energy: -28.475 tors. eta vs tors. theta energy: -17.138 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: 10 ===================================== Write number: 460 Temperature: 1.350000 Total energy: -170.607080 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -170.607080 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -170.607080 (E_RNA) where: Base-Base interactions energy: -55.207 where: short stacking energy: -43.314 Base-Backbone interact. energy: 4.520 local terms energy: -119.919645 where: bonds (distance) C4'-P energy: -37.325 bonds (distance) P-C4' energy: -40.527 flat angles C4'-P-C4' energy: -25.853 flat angles P-C4'-P energy: -25.834 tors. eta vs tors. theta energy: 9.620 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 461 Temperature: 0.900000 Total energy: -697.773258 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -697.773258 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -697.773258 (E_RNA) where: Base-Base interactions energy: -464.791 where: short stacking energy: -202.855 Base-Backbone interact. energy: -0.744 local terms energy: -232.237572 where: bonds (distance) C4'-P energy: -38.513 bonds (distance) P-C4' energy: -43.418 flat angles C4'-P-C4' energy: -48.196 flat angles P-C4'-P energy: -34.722 tors. eta vs tors. theta energy: -67.388 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: 2, replica: 3 ===================================== Write number: 461 Temperature: 0.950000 Total energy: -695.839166 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -695.839166 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -695.839166 (E_RNA) where: Base-Base interactions energy: -483.534 where: short stacking energy: -199.094 Base-Backbone interact. energy: -0.755 local terms energy: -211.549939 where: bonds (distance) C4'-P energy: -40.016 bonds (distance) P-C4' energy: -37.151 flat angles C4'-P-C4' energy: -44.581 flat angles P-C4'-P energy: -31.756 tors. eta vs tors. theta energy: -58.047 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 461 Temperature: 1.000000 Total energy: -666.288707 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -666.288707 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -666.288707 (E_RNA) where: Base-Base interactions energy: -463.067 where: short stacking energy: -173.918 Base-Backbone interact. energy: 1.056 local terms energy: -204.277689 where: bonds (distance) C4'-P energy: -40.429 bonds (distance) P-C4' energy: -37.068 flat angles C4'-P-C4' energy: -38.234 flat angles P-C4'-P energy: -30.886 tors. eta vs tors. theta energy: -57.661 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 461 Temperature: 1.050000 Total energy: -612.378892 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -612.378892 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.378892 (E_RNA) where: Base-Base interactions energy: -407.099 where: short stacking energy: -167.680 Base-Backbone interact. energy: -0.754 local terms energy: -204.526191 where: bonds (distance) C4'-P energy: -38.327 bonds (distance) P-C4' energy: -40.395 flat angles C4'-P-C4' energy: -40.561 flat angles P-C4'-P energy: -32.304 tors. eta vs tors. theta energy: -52.938 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: 461 Temperature: 1.100000 Total energy: -586.109295 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.109295 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.109295 (E_RNA) where: Base-Base interactions energy: -409.230 where: short stacking energy: -160.067 Base-Backbone interact. energy: -0.440 local terms energy: -176.439191 where: bonds (distance) C4'-P energy: -34.342 bonds (distance) P-C4' energy: -34.141 flat angles C4'-P-C4' energy: -38.294 flat angles P-C4'-P energy: -27.390 tors. eta vs tors. theta energy: -42.272 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: 6, replica: 2 ===================================== Write number: 461 Temperature: 1.150000 Total energy: -559.302586 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.302586 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.302586 (E_RNA) where: Base-Base interactions energy: -374.200 where: short stacking energy: -157.452 Base-Backbone interact. energy: -1.684 local terms energy: -183.418347 where: bonds (distance) C4'-P energy: -35.156 bonds (distance) P-C4' energy: -33.036 flat angles C4'-P-C4' energy: -39.518 flat angles P-C4'-P energy: -24.724 tors. eta vs tors. theta energy: -50.985 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: 1 ===================================== Write number: 461 Temperature: 1.200000 Total energy: -412.256005 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -412.256005 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -412.256005 (E_RNA) where: Base-Base interactions energy: -255.894 where: short stacking energy: -110.855 Base-Backbone interact. energy: -1.408 local terms energy: -154.954166 where: bonds (distance) C4'-P energy: -41.423 bonds (distance) P-C4' energy: -30.378 flat angles C4'-P-C4' energy: -44.383 flat angles P-C4'-P energy: -24.884 tors. eta vs tors. theta energy: -13.886 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: 461 Temperature: 1.250000 Total energy: -366.204947 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -366.204947 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -366.204947 (E_RNA) where: Base-Base interactions energy: -214.620 where: short stacking energy: -94.371 Base-Backbone interact. energy: -0.629 local terms energy: -150.956562 where: bonds (distance) C4'-P energy: -26.877 bonds (distance) P-C4' energy: -38.666 flat angles C4'-P-C4' energy: -38.843 flat angles P-C4'-P energy: -24.078 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: 9, replica: 5 ===================================== Write number: 461 Temperature: 1.300000 Total energy: -305.104833 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -305.104833 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -305.104833 (E_RNA) where: Base-Base interactions energy: -164.820 where: short stacking energy: -80.791 Base-Backbone interact. energy: -2.097 local terms energy: -138.188010 where: bonds (distance) C4'-P energy: -36.452 bonds (distance) P-C4' energy: -38.495 flat angles C4'-P-C4' energy: -35.544 flat angles P-C4'-P energy: -20.075 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: 10 ===================================== Write number: 461 Temperature: 1.350000 Total energy: -181.821057 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -181.821057 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -181.821057 (E_RNA) where: Base-Base interactions energy: -65.424 where: short stacking energy: -42.978 Base-Backbone interact. energy: 0.590 local terms energy: -116.987235 where: bonds (distance) C4'-P energy: -33.196 bonds (distance) P-C4' energy: -34.871 flat angles C4'-P-C4' energy: -34.196 flat angles P-C4'-P energy: -16.336 tors. eta vs tors. theta energy: 1.611 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 462 Temperature: 0.900000 Total energy: -692.542287 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -692.542287 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -692.542287 (E_RNA) where: Base-Base interactions energy: -469.948 where: short stacking energy: -212.793 Base-Backbone interact. energy: -0.685 local terms energy: -221.908685 where: bonds (distance) C4'-P energy: -39.766 bonds (distance) P-C4' energy: -35.876 flat angles C4'-P-C4' energy: -46.011 flat angles P-C4'-P energy: -30.230 tors. eta vs tors. theta energy: -70.025 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: 2, replica: 3 ===================================== Write number: 462 Temperature: 0.950000 Total energy: -678.080352 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -678.080352 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -678.080352 (E_RNA) where: Base-Base interactions energy: -470.348 where: short stacking energy: -192.325 Base-Backbone interact. energy: -1.933 local terms energy: -205.799154 where: bonds (distance) C4'-P energy: -38.974 bonds (distance) P-C4' energy: -38.234 flat angles C4'-P-C4' energy: -39.863 flat angles P-C4'-P energy: -31.092 tors. eta vs tors. theta energy: -57.636 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 462 Temperature: 1.000000 Total energy: -656.206887 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -656.206887 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -656.206887 (E_RNA) where: Base-Base interactions energy: -445.836 where: short stacking energy: -180.524 Base-Backbone interact. energy: -0.939 local terms energy: -209.431708 where: bonds (distance) C4'-P energy: -47.000 bonds (distance) P-C4' energy: -40.178 flat angles C4'-P-C4' energy: -42.130 flat angles P-C4'-P energy: -23.301 tors. eta vs tors. theta energy: -56.822 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: 462 Temperature: 1.050000 Total energy: -610.141638 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.141638 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.141638 (E_RNA) where: Base-Base interactions energy: -423.123 where: short stacking energy: -187.137 Base-Backbone interact. energy: -0.959 local terms energy: -186.059498 where: bonds (distance) C4'-P energy: -33.610 bonds (distance) P-C4' energy: -32.559 flat angles C4'-P-C4' energy: -41.971 flat angles P-C4'-P energy: -24.843 tors. eta vs tors. theta energy: -53.075 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 462 Temperature: 1.100000 Total energy: -578.786762 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.786762 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.786762 (E_RNA) where: Base-Base interactions energy: -377.861 where: short stacking energy: -174.089 Base-Backbone interact. energy: -0.378 local terms energy: -200.547484 where: bonds (distance) C4'-P energy: -36.311 bonds (distance) P-C4' energy: -36.881 flat angles C4'-P-C4' energy: -38.810 flat angles P-C4'-P energy: -34.729 tors. eta vs tors. theta energy: -53.816 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: 462 Temperature: 1.150000 Total energy: -570.363223 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.363223 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.363223 (E_RNA) where: Base-Base interactions energy: -391.929 where: short stacking energy: -162.008 Base-Backbone interact. energy: 0.149 local terms energy: -178.582773 where: bonds (distance) C4'-P energy: -33.704 bonds (distance) P-C4' energy: -38.177 flat angles C4'-P-C4' energy: -44.404 flat angles P-C4'-P energy: -18.954 tors. eta vs tors. theta energy: -43.342 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: 1 ===================================== Write number: 462 Temperature: 1.200000 Total energy: -443.613267 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -443.613267 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -443.613267 (E_RNA) where: Base-Base interactions energy: -283.387 where: short stacking energy: -130.115 Base-Backbone interact. energy: -1.483 local terms energy: -158.743837 where: bonds (distance) C4'-P energy: -31.175 bonds (distance) P-C4' energy: -33.333 flat angles C4'-P-C4' energy: -40.827 flat angles P-C4'-P energy: -18.145 tors. eta vs tors. theta energy: -35.264 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: 8, replica: 8 ===================================== Write number: 462 Temperature: 1.250000 Total energy: -377.893299 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -377.893299 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -377.893299 (E_RNA) where: Base-Base interactions energy: -203.430 where: short stacking energy: -99.604 Base-Backbone interact. energy: -2.935 local terms energy: -171.528068 where: bonds (distance) C4'-P energy: -40.563 bonds (distance) P-C4' energy: -42.844 flat angles C4'-P-C4' energy: -42.481 flat angles P-C4'-P energy: -29.128 tors. eta vs tors. theta energy: -16.513 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: 9, replica: 5 ===================================== Write number: 462 Temperature: 1.300000 Total energy: -299.399165 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -299.399165 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -299.399165 (E_RNA) where: Base-Base interactions energy: -176.390 where: short stacking energy: -90.618 Base-Backbone interact. energy: -0.489 local terms energy: -122.520614 where: bonds (distance) C4'-P energy: -29.440 bonds (distance) P-C4' energy: -29.324 flat angles C4'-P-C4' energy: -24.989 flat angles P-C4'-P energy: -21.673 tors. eta vs tors. theta energy: -17.095 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: 10 ===================================== Write number: 462 Temperature: 1.350000 Total energy: -185.430109 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -185.430109 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -185.430109 (E_RNA) where: Base-Base interactions energy: -61.795 where: short stacking energy: -54.447 Base-Backbone interact. energy: 0.094 local terms energy: -123.728956 where: bonds (distance) C4'-P energy: -33.921 bonds (distance) P-C4' energy: -39.471 flat angles C4'-P-C4' energy: -37.864 flat angles P-C4'-P energy: -14.048 tors. eta vs tors. theta energy: 1.575 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 463 Temperature: 0.900000 Total energy: -683.933906 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -683.933906 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -683.933906 (E_RNA) where: Base-Base interactions energy: -461.397 where: short stacking energy: -195.752 Base-Backbone interact. energy: -0.154 local terms energy: -222.382901 where: bonds (distance) C4'-P energy: -32.261 bonds (distance) P-C4' energy: -39.342 flat angles C4'-P-C4' energy: -50.300 flat angles P-C4'-P energy: -34.601 tors. eta vs tors. theta energy: -65.879 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: 463 Temperature: 0.950000 Total energy: -684.158247 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -684.158247 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -684.158247 (E_RNA) where: Base-Base interactions energy: -473.549 where: short stacking energy: -193.782 Base-Backbone interact. energy: -1.021 local terms energy: -209.588943 where: bonds (distance) C4'-P energy: -40.466 bonds (distance) P-C4' energy: -36.976 flat angles C4'-P-C4' energy: -48.670 flat angles P-C4'-P energy: -24.662 tors. eta vs tors. theta energy: -58.815 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: 3 ===================================== Write number: 463 Temperature: 1.000000 Total energy: -664.086430 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -664.086430 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -664.086430 (E_RNA) where: Base-Base interactions energy: -458.234 where: short stacking energy: -184.960 Base-Backbone interact. energy: 0.132 local terms energy: -205.984494 where: bonds (distance) C4'-P energy: -42.897 bonds (distance) P-C4' energy: -39.891 flat angles C4'-P-C4' energy: -45.346 flat angles P-C4'-P energy: -26.757 tors. eta vs tors. theta energy: -51.095 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 463 Temperature: 1.050000 Total energy: -611.593118 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.593118 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.593118 (E_RNA) where: Base-Base interactions energy: -412.902 where: short stacking energy: -193.399 Base-Backbone interact. energy: -0.728 local terms energy: -197.963465 where: bonds (distance) C4'-P energy: -34.133 bonds (distance) P-C4' energy: -32.706 flat angles C4'-P-C4' energy: -44.641 flat angles P-C4'-P energy: -31.969 tors. eta vs tors. theta energy: -54.514 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 463 Temperature: 1.100000 Total energy: -590.359171 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.359171 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.359171 (E_RNA) where: Base-Base interactions energy: -394.725 where: short stacking energy: -170.909 Base-Backbone interact. energy: -0.035 local terms energy: -195.599024 where: bonds (distance) C4'-P energy: -29.227 bonds (distance) P-C4' energy: -39.480 flat angles C4'-P-C4' energy: -41.575 flat angles P-C4'-P energy: -30.339 tors. eta vs tors. theta energy: -54.977 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 463 Temperature: 1.150000 Total energy: -469.545384 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -469.545384 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -469.545384 (E_RNA) where: Base-Base interactions energy: -297.491 where: short stacking energy: -135.261 Base-Backbone interact. energy: 0.288 local terms energy: -172.342490 where: bonds (distance) C4'-P energy: -36.609 bonds (distance) P-C4' energy: -45.341 flat angles C4'-P-C4' energy: -39.779 flat angles P-C4'-P energy: -21.945 tors. eta vs tors. theta energy: -28.669 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 463 Temperature: 1.200000 Total energy: -543.033539 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.033539 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.033539 (E_RNA) where: Base-Base interactions energy: -353.885 where: short stacking energy: -149.965 Base-Backbone interact. energy: 0.342 local terms energy: -189.490834 where: bonds (distance) C4'-P energy: -35.562 bonds (distance) P-C4' energy: -41.837 flat angles C4'-P-C4' energy: -41.881 flat angles P-C4'-P energy: -32.912 tors. eta vs tors. theta energy: -37.298 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: 8, replica: 8 ===================================== Write number: 463 Temperature: 1.250000 Total energy: -420.567253 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -420.567253 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -420.567253 (E_RNA) where: Base-Base interactions energy: -266.295 where: short stacking energy: -136.605 Base-Backbone interact. energy: 1.277 local terms energy: -155.549877 where: bonds (distance) C4'-P energy: -36.549 bonds (distance) P-C4' energy: -34.204 flat angles C4'-P-C4' energy: -41.682 flat angles P-C4'-P energy: -11.809 tors. eta vs tors. theta energy: -31.305 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: 5 ===================================== Write number: 463 Temperature: 1.300000 Total energy: -328.799789 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -328.799789 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -328.799789 (E_RNA) where: Base-Base interactions energy: -184.733 where: short stacking energy: -89.464 Base-Backbone interact. energy: -0.893 local terms energy: -143.174402 where: bonds (distance) C4'-P energy: -30.940 bonds (distance) P-C4' energy: -42.957 flat angles C4'-P-C4' energy: -40.624 flat angles P-C4'-P energy: -19.099 tors. eta vs tors. theta energy: -9.554 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: 10 ===================================== Write number: 463 Temperature: 1.350000 Total energy: -172.605732 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -172.605732 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -172.605732 (E_RNA) where: Base-Base interactions energy: -65.490 where: short stacking energy: -54.018 Base-Backbone interact. energy: 2.823 local terms energy: -109.939188 where: bonds (distance) C4'-P energy: -26.463 bonds (distance) P-C4' energy: -40.227 flat angles C4'-P-C4' energy: -28.970 flat angles P-C4'-P energy: -13.842 tors. eta vs tors. theta energy: -0.438 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 464 Temperature: 0.900000 Total energy: -706.119774 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -706.119774 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -706.119774 (E_RNA) where: Base-Base interactions energy: -499.359 where: short stacking energy: -213.437 Base-Backbone interact. energy: -1.838 local terms energy: -204.922444 where: bonds (distance) C4'-P energy: -33.860 bonds (distance) P-C4' energy: -36.263 flat angles C4'-P-C4' energy: -51.313 flat angles P-C4'-P energy: -19.151 tors. eta vs tors. theta energy: -64.335 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: 4 ===================================== Write number: 464 Temperature: 0.950000 Total energy: -693.971231 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -693.971231 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -693.971231 (E_RNA) where: Base-Base interactions energy: -476.717 where: short stacking energy: -187.900 Base-Backbone interact. energy: -0.769 local terms energy: -216.485319 where: bonds (distance) C4'-P energy: -36.214 bonds (distance) P-C4' energy: -41.722 flat angles C4'-P-C4' energy: -45.633 flat angles P-C4'-P energy: -39.975 tors. eta vs tors. theta energy: -52.941 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 464 Temperature: 1.000000 Total energy: -676.493674 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -676.493674 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -676.493674 (E_RNA) where: Base-Base interactions energy: -462.971 where: short stacking energy: -186.059 Base-Backbone interact. energy: -0.109 local terms energy: -213.413632 where: bonds (distance) C4'-P energy: -41.437 bonds (distance) P-C4' energy: -37.782 flat angles C4'-P-C4' energy: -43.380 flat angles P-C4'-P energy: -31.797 tors. eta vs tors. theta energy: -59.018 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 464 Temperature: 1.050000 Total energy: -615.923911 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -615.923911 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -615.923911 (E_RNA) where: Base-Base interactions energy: -414.327 where: short stacking energy: -174.547 Base-Backbone interact. energy: -1.594 local terms energy: -200.002766 where: bonds (distance) C4'-P energy: -36.894 bonds (distance) P-C4' energy: -38.758 flat angles C4'-P-C4' energy: -45.800 flat angles P-C4'-P energy: -24.502 tors. eta vs tors. theta energy: -54.049 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: 2 ===================================== Write number: 464 Temperature: 1.100000 Total energy: -589.019020 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.019020 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.019020 (E_RNA) where: Base-Base interactions energy: -383.033 where: short stacking energy: -160.014 Base-Backbone interact. energy: -0.175 local terms energy: -205.810166 where: bonds (distance) C4'-P energy: -45.111 bonds (distance) P-C4' energy: -35.234 flat angles C4'-P-C4' energy: -37.940 flat angles P-C4'-P energy: -31.546 tors. eta vs tors. theta energy: -55.979 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: 6, replica: 1 ===================================== Write number: 464 Temperature: 1.150000 Total energy: -486.983669 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -486.983669 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -486.983669 (E_RNA) where: Base-Base interactions energy: -316.966 where: short stacking energy: -158.410 Base-Backbone interact. energy: 4.185 local terms energy: -174.202533 where: bonds (distance) C4'-P energy: -31.349 bonds (distance) P-C4' energy: -36.163 flat angles C4'-P-C4' energy: -45.717 flat angles P-C4'-P energy: -25.426 tors. eta vs tors. theta energy: -35.547 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 464 Temperature: 1.200000 Total energy: -463.286790 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -463.286790 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -463.286790 (E_RNA) where: Base-Base interactions energy: -285.715 where: short stacking energy: -142.275 Base-Backbone interact. energy: -1.208 local terms energy: -176.363776 where: bonds (distance) C4'-P energy: -34.269 bonds (distance) P-C4' energy: -35.959 flat angles C4'-P-C4' energy: -40.567 flat angles P-C4'-P energy: -26.980 tors. eta vs tors. theta energy: -38.588 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 464 Temperature: 1.250000 Total energy: -531.428694 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.428694 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.428694 (E_RNA) where: Base-Base interactions energy: -369.081 where: short stacking energy: -148.007 Base-Backbone interact. energy: 3.552 local terms energy: -165.899572 where: bonds (distance) C4'-P energy: -32.952 bonds (distance) P-C4' energy: -32.405 flat angles C4'-P-C4' energy: -42.654 flat angles P-C4'-P energy: -19.777 tors. eta vs tors. theta energy: -38.111 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 464 Temperature: 1.300000 Total energy: -335.400619 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -335.400619 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -335.400619 (E_RNA) where: Base-Base interactions energy: -194.233 where: short stacking energy: -90.904 Base-Backbone interact. energy: -0.707 local terms energy: -140.461365 where: bonds (distance) C4'-P energy: -37.220 bonds (distance) P-C4' energy: -33.398 flat angles C4'-P-C4' energy: -31.549 flat angles P-C4'-P energy: -22.895 tors. eta vs tors. theta energy: -15.399 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 464 Temperature: 1.350000 Total energy: -186.346137 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -186.346137 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -186.346137 (E_RNA) where: Base-Base interactions energy: -65.188 where: short stacking energy: -52.123 Base-Backbone interact. energy: -1.425 local terms energy: -119.733429 where: bonds (distance) C4'-P energy: -34.109 bonds (distance) P-C4' energy: -28.228 flat angles C4'-P-C4' energy: -39.272 flat angles P-C4'-P energy: -18.568 tors. eta vs tors. theta energy: 0.443 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 465 Temperature: 0.900000 Total energy: -700.072650 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -700.072650 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -700.072650 (E_RNA) where: Base-Base interactions energy: -476.535 where: short stacking energy: -213.523 Base-Backbone interact. energy: -0.111 local terms energy: -223.427203 where: bonds (distance) C4'-P energy: -40.806 bonds (distance) P-C4' energy: -42.938 flat angles C4'-P-C4' energy: -44.936 flat angles P-C4'-P energy: -30.519 tors. eta vs tors. theta energy: -64.227 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: 2, replica: 4 ===================================== Write number: 465 Temperature: 0.950000 Total energy: -685.430803 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -685.430803 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -685.430803 (E_RNA) where: Base-Base interactions energy: -484.119 where: short stacking energy: -191.936 Base-Backbone interact. energy: -0.379 local terms energy: -200.932407 where: bonds (distance) C4'-P energy: -36.912 bonds (distance) P-C4' energy: -37.647 flat angles C4'-P-C4' energy: -40.488 flat angles P-C4'-P energy: -29.184 tors. eta vs tors. theta energy: -56.702 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 465 Temperature: 1.000000 Total energy: -680.179876 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -680.179876 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -680.179876 (E_RNA) where: Base-Base interactions energy: -467.942 where: short stacking energy: -204.452 Base-Backbone interact. energy: -0.300 local terms energy: -211.937608 where: bonds (distance) C4'-P energy: -42.540 bonds (distance) P-C4' energy: -42.048 flat angles C4'-P-C4' energy: -43.183 flat angles P-C4'-P energy: -26.224 tors. eta vs tors. theta energy: -57.942 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 465 Temperature: 1.050000 Total energy: -603.702013 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.702013 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.702013 (E_RNA) where: Base-Base interactions energy: -415.840 where: short stacking energy: -174.667 Base-Backbone interact. energy: -0.421 local terms energy: -187.441441 where: bonds (distance) C4'-P energy: -41.543 bonds (distance) P-C4' energy: -28.596 flat angles C4'-P-C4' energy: -37.846 flat angles P-C4'-P energy: -27.030 tors. eta vs tors. theta energy: -52.426 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 465 Temperature: 1.100000 Total energy: -590.566600 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.566600 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.566600 (E_RNA) where: Base-Base interactions energy: -400.487 where: short stacking energy: -171.914 Base-Backbone interact. energy: -0.615 local terms energy: -189.464269 where: bonds (distance) C4'-P energy: -38.770 bonds (distance) P-C4' energy: -32.978 flat angles C4'-P-C4' energy: -41.116 flat angles P-C4'-P energy: -26.779 tors. eta vs tors. theta energy: -49.821 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 465 Temperature: 1.150000 Total energy: -471.978221 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -471.978221 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -471.978221 (E_RNA) where: Base-Base interactions energy: -298.016 where: short stacking energy: -138.275 Base-Backbone interact. energy: -0.501 local terms energy: -173.461740 where: bonds (distance) C4'-P energy: -34.635 bonds (distance) P-C4' energy: -40.934 flat angles C4'-P-C4' energy: -34.911 flat angles P-C4'-P energy: -26.382 tors. eta vs tors. theta energy: -36.600 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: 7, replica: 8 ===================================== Write number: 465 Temperature: 1.200000 Total energy: -486.780548 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -486.780548 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -486.780548 (E_RNA) where: Base-Base interactions energy: -309.733 where: short stacking energy: -158.764 Base-Backbone interact. energy: -0.128 local terms energy: -176.919323 where: bonds (distance) C4'-P energy: -27.974 bonds (distance) P-C4' energy: -35.403 flat angles C4'-P-C4' energy: -37.789 flat angles P-C4'-P energy: -23.613 tors. eta vs tors. theta energy: -52.142 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: 9 ===================================== Write number: 465 Temperature: 1.250000 Total energy: -531.589311 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.589311 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.589311 (E_RNA) where: Base-Base interactions energy: -377.501 where: short stacking energy: -145.054 Base-Backbone interact. energy: -0.132 local terms energy: -153.956578 where: bonds (distance) C4'-P energy: -27.665 bonds (distance) P-C4' energy: -35.512 flat angles C4'-P-C4' energy: -33.145 flat angles P-C4'-P energy: -17.593 tors. eta vs tors. theta energy: -40.041 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: 9, replica: 5 ===================================== Write number: 465 Temperature: 1.300000 Total energy: -306.826110 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -306.826110 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -306.826110 (E_RNA) where: Base-Base interactions energy: -163.842 where: short stacking energy: -75.317 Base-Backbone interact. energy: -0.364 local terms energy: -142.619307 where: bonds (distance) C4'-P energy: -34.785 bonds (distance) P-C4' energy: -36.607 flat angles C4'-P-C4' energy: -38.012 flat angles P-C4'-P energy: -22.936 tors. eta vs tors. theta energy: -10.279 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: 10, replica: 10 ===================================== Write number: 465 Temperature: 1.350000 Total energy: -188.536579 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -188.536579 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -188.536579 (E_RNA) where: Base-Base interactions energy: -85.668 where: short stacking energy: -62.665 Base-Backbone interact. energy: -1.147 local terms energy: -101.720939 where: bonds (distance) C4'-P energy: -31.758 bonds (distance) P-C4' energy: -28.641 flat angles C4'-P-C4' energy: -36.633 flat angles P-C4'-P energy: -16.090 tors. eta vs tors. theta energy: 11.402 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 466 Temperature: 0.900000 Total energy: -708.897499 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -708.897499 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -708.897499 (E_RNA) where: Base-Base interactions energy: -484.953 where: short stacking energy: -187.138 Base-Backbone interact. energy: -0.795 local terms energy: -223.149297 where: bonds (distance) C4'-P energy: -41.855 bonds (distance) P-C4' energy: -43.153 flat angles C4'-P-C4' energy: -51.088 flat angles P-C4'-P energy: -28.815 tors. eta vs tors. theta energy: -58.239 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: 7 ===================================== Write number: 466 Temperature: 0.950000 Total energy: -695.893951 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -695.893951 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -695.893951 (E_RNA) where: Base-Base interactions energy: -462.961 where: short stacking energy: -206.054 Base-Backbone interact. energy: -0.149 local terms energy: -232.783818 where: bonds (distance) C4'-P energy: -46.106 bonds (distance) P-C4' energy: -41.611 flat angles C4'-P-C4' energy: -51.694 flat angles P-C4'-P energy: -28.701 tors. eta vs tors. theta energy: -64.672 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 466 Temperature: 1.000000 Total energy: -693.653238 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -693.653238 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -693.653238 (E_RNA) where: Base-Base interactions energy: -481.122 where: short stacking energy: -185.820 Base-Backbone interact. energy: -1.035 local terms energy: -211.496933 where: bonds (distance) C4'-P energy: -41.474 bonds (distance) P-C4' energy: -43.206 flat angles C4'-P-C4' energy: -42.468 flat angles P-C4'-P energy: -28.722 tors. eta vs tors. theta energy: -55.627 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 466 Temperature: 1.050000 Total energy: -605.094580 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.094580 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.094580 (E_RNA) where: Base-Base interactions energy: -408.093 where: short stacking energy: -195.469 Base-Backbone interact. energy: -0.725 local terms energy: -196.276658 where: bonds (distance) C4'-P energy: -39.575 bonds (distance) P-C4' energy: -40.917 flat angles C4'-P-C4' energy: -39.471 flat angles P-C4'-P energy: -24.482 tors. eta vs tors. theta energy: -51.832 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 466 Temperature: 1.100000 Total energy: -593.027594 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.027594 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.027594 (E_RNA) where: Base-Base interactions energy: -403.589 where: short stacking energy: -173.554 Base-Backbone interact. energy: -0.703 local terms energy: -188.735946 where: bonds (distance) C4'-P energy: -39.084 bonds (distance) P-C4' energy: -31.018 flat angles C4'-P-C4' energy: -41.294 flat angles P-C4'-P energy: -21.609 tors. eta vs tors. theta energy: -55.731 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: 1 ===================================== Write number: 466 Temperature: 1.150000 Total energy: -440.815136 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -440.815136 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -440.815136 (E_RNA) where: Base-Base interactions energy: -272.589 where: short stacking energy: -132.370 Base-Backbone interact. energy: -0.880 local terms energy: -167.346589 where: bonds (distance) C4'-P energy: -33.457 bonds (distance) P-C4' energy: -42.668 flat angles C4'-P-C4' energy: -38.367 flat angles P-C4'-P energy: -21.835 tors. eta vs tors. theta energy: -31.020 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: 9 ===================================== Write number: 466 Temperature: 1.200000 Total energy: -495.189565 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -495.189565 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.189565 (E_RNA) where: Base-Base interactions energy: -330.112 where: short stacking energy: -129.387 Base-Backbone interact. energy: -0.228 local terms energy: -164.849960 where: bonds (distance) C4'-P energy: -39.953 bonds (distance) P-C4' energy: -43.345 flat angles C4'-P-C4' energy: -31.515 flat angles P-C4'-P energy: -23.350 tors. eta vs tors. theta energy: -26.687 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: 8 ===================================== Write number: 466 Temperature: 1.250000 Total energy: -449.000072 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -449.000072 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -449.000072 (E_RNA) where: Base-Base interactions energy: -292.234 where: short stacking energy: -126.074 Base-Backbone interact. energy: -0.609 local terms energy: -156.157003 where: bonds (distance) C4'-P energy: -24.161 bonds (distance) P-C4' energy: -37.629 flat angles C4'-P-C4' energy: -34.908 flat angles P-C4'-P energy: -28.071 tors. eta vs tors. theta energy: -31.389 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: 9, replica: 5 ===================================== Write number: 466 Temperature: 1.300000 Total energy: -293.994378 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -293.994378 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -293.994378 (E_RNA) where: Base-Base interactions energy: -161.397 where: short stacking energy: -82.902 Base-Backbone interact. energy: -2.139 local terms energy: -130.458474 where: bonds (distance) C4'-P energy: -42.637 bonds (distance) P-C4' energy: -40.161 flat angles C4'-P-C4' energy: -34.518 flat angles P-C4'-P energy: -14.168 tors. eta vs tors. theta energy: 1.025 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 466 Temperature: 1.350000 Total energy: -167.307260 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -167.307260 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -167.307260 (E_RNA) where: Base-Base interactions energy: -58.623 where: short stacking energy: -58.623 Base-Backbone interact. energy: 1.316 local terms energy: -110.000136 where: bonds (distance) C4'-P energy: -29.227 bonds (distance) P-C4' energy: -39.837 flat angles C4'-P-C4' energy: -33.440 flat angles P-C4'-P energy: -9.956 tors. eta vs tors. theta energy: 2.459 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 467 Temperature: 0.900000 Total energy: -701.071263 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -701.071263 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -701.071263 (E_RNA) where: Base-Base interactions energy: -492.673 where: short stacking energy: -193.864 Base-Backbone interact. energy: -1.338 local terms energy: -207.060074 where: bonds (distance) C4'-P energy: -38.429 bonds (distance) P-C4' energy: -37.849 flat angles C4'-P-C4' energy: -44.570 flat angles P-C4'-P energy: -32.296 tors. eta vs tors. theta energy: -53.916 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 467 Temperature: 0.950000 Total energy: -684.855630 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -684.855630 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -684.855630 (E_RNA) where: Base-Base interactions energy: -483.847 where: short stacking energy: -198.767 Base-Backbone interact. energy: -0.090 local terms energy: -200.917813 where: bonds (distance) C4'-P energy: -29.693 bonds (distance) P-C4' energy: -40.248 flat angles C4'-P-C4' energy: -43.755 flat angles P-C4'-P energy: -25.941 tors. eta vs tors. theta energy: -61.281 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 467 Temperature: 1.000000 Total energy: -655.202356 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -655.202356 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -655.202356 (E_RNA) where: Base-Base interactions energy: -443.765 where: short stacking energy: -199.630 Base-Backbone interact. energy: -1.155 local terms energy: -210.282582 where: bonds (distance) C4'-P energy: -31.883 bonds (distance) P-C4' energy: -37.243 flat angles C4'-P-C4' energy: -41.749 flat angles P-C4'-P energy: -32.233 tors. eta vs tors. theta energy: -67.173 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: 4, replica: 6 ===================================== Write number: 467 Temperature: 1.050000 Total energy: -604.439612 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.439612 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.439612 (E_RNA) where: Base-Base interactions energy: -395.072 where: short stacking energy: -168.994 Base-Backbone interact. energy: -0.258 local terms energy: -209.109776 where: bonds (distance) C4'-P energy: -35.359 bonds (distance) P-C4' energy: -46.344 flat angles C4'-P-C4' energy: -48.377 flat angles P-C4'-P energy: -24.366 tors. eta vs tors. theta energy: -54.664 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: 5, replica: 2 ===================================== Write number: 467 Temperature: 1.100000 Total energy: -585.435209 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.435209 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.435209 (E_RNA) where: Base-Base interactions energy: -399.980 where: short stacking energy: -173.697 Base-Backbone interact. energy: -0.292 local terms energy: -185.163532 where: bonds (distance) C4'-P energy: -26.011 bonds (distance) P-C4' energy: -28.711 flat angles C4'-P-C4' energy: -45.657 flat angles P-C4'-P energy: -28.427 tors. eta vs tors. theta energy: -56.359 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: 6, replica: 9 ===================================== Write number: 467 Temperature: 1.150000 Total energy: -562.833142 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.833142 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.833142 (E_RNA) where: Base-Base interactions energy: -392.274 where: short stacking energy: -143.178 Base-Backbone interact. energy: 2.062 local terms energy: -172.621379 where: bonds (distance) C4'-P energy: -31.414 bonds (distance) P-C4' energy: -37.984 flat angles C4'-P-C4' energy: -40.278 flat angles P-C4'-P energy: -25.489 tors. eta vs tors. theta energy: -37.456 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 467 Temperature: 1.200000 Total energy: -440.418820 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -440.418820 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -440.418820 (E_RNA) where: Base-Base interactions energy: -283.339 where: short stacking energy: -121.815 Base-Backbone interact. energy: -1.644 local terms energy: -155.436691 where: bonds (distance) C4'-P energy: -29.088 bonds (distance) P-C4' energy: -33.282 flat angles C4'-P-C4' energy: -39.571 flat angles P-C4'-P energy: -22.632 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: 8, replica: 8 ===================================== Write number: 467 Temperature: 1.250000 Total energy: -429.591400 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -429.591400 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -429.591400 (E_RNA) where: Base-Base interactions energy: -262.908 where: short stacking energy: -114.440 Base-Backbone interact. energy: -0.416 local terms energy: -166.267934 where: bonds (distance) C4'-P energy: -37.977 bonds (distance) P-C4' energy: -40.627 flat angles C4'-P-C4' energy: -34.098 flat angles P-C4'-P energy: -30.738 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: 9, replica: 5 ===================================== Write number: 467 Temperature: 1.300000 Total energy: -307.416252 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -307.416252 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -307.416252 (E_RNA) where: Base-Base interactions energy: -167.377 where: short stacking energy: -97.086 Base-Backbone interact. energy: 1.526 local terms energy: -141.565598 where: bonds (distance) C4'-P energy: -34.743 bonds (distance) P-C4' energy: -37.250 flat angles C4'-P-C4' energy: -27.908 flat angles P-C4'-P energy: -28.399 tors. eta vs tors. theta energy: -13.266 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: 10 ===================================== Write number: 467 Temperature: 1.350000 Total energy: -203.834995 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -203.834995 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -203.834995 (E_RNA) where: Base-Base interactions energy: -84.362 where: short stacking energy: -60.227 Base-Backbone interact. energy: 0.323 local terms energy: -119.796734 where: bonds (distance) C4'-P energy: -30.588 bonds (distance) P-C4' energy: -33.421 flat angles C4'-P-C4' energy: -31.598 flat angles P-C4'-P energy: -23.181 tors. eta vs tors. theta energy: -1.010 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 468 Temperature: 0.900000 Total energy: -698.648748 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -698.648748 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -698.648748 (E_RNA) where: Base-Base interactions energy: -480.044 where: short stacking energy: -186.665 Base-Backbone interact. energy: -0.286 local terms energy: -218.319319 where: bonds (distance) C4'-P energy: -40.278 bonds (distance) P-C4' energy: -41.165 flat angles C4'-P-C4' energy: -45.219 flat angles P-C4'-P energy: -31.688 tors. eta vs tors. theta energy: -59.969 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: 3 ===================================== Write number: 468 Temperature: 0.950000 Total energy: -689.263944 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -689.263944 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -689.263944 (E_RNA) where: Base-Base interactions energy: -474.434 where: short stacking energy: -187.571 Base-Backbone interact. energy: -0.957 local terms energy: -213.872028 where: bonds (distance) C4'-P energy: -41.477 bonds (distance) P-C4' energy: -38.777 flat angles C4'-P-C4' energy: -45.982 flat angles P-C4'-P energy: -32.063 tors. eta vs tors. theta energy: -55.574 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 468 Temperature: 1.000000 Total energy: -662.020041 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -662.020041 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -662.020041 (E_RNA) where: Base-Base interactions energy: -435.537 where: short stacking energy: -193.224 Base-Backbone interact. energy: -0.171 local terms energy: -226.312254 where: bonds (distance) C4'-P energy: -42.985 bonds (distance) P-C4' energy: -42.630 flat angles C4'-P-C4' energy: -44.105 flat angles P-C4'-P energy: -32.862 tors. eta vs tors. theta energy: -63.730 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: 6 ===================================== Write number: 468 Temperature: 1.050000 Total energy: -609.931694 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.931694 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.931694 (E_RNA) where: Base-Base interactions energy: -406.638 where: short stacking energy: -185.609 Base-Backbone interact. energy: -0.389 local terms energy: -202.904748 where: bonds (distance) C4'-P energy: -37.293 bonds (distance) P-C4' energy: -41.777 flat angles C4'-P-C4' energy: -40.989 flat angles P-C4'-P energy: -28.160 tors. eta vs tors. theta energy: -54.686 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 468 Temperature: 1.100000 Total energy: -606.948547 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.948547 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.948547 (E_RNA) where: Base-Base interactions energy: -412.244 where: short stacking energy: -184.042 Base-Backbone interact. energy: 0.152 local terms energy: -194.855891 where: bonds (distance) C4'-P energy: -33.796 bonds (distance) P-C4' energy: -38.852 flat angles C4'-P-C4' energy: -38.414 flat angles P-C4'-P energy: -27.142 tors. eta vs tors. theta energy: -56.652 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 468 Temperature: 1.150000 Total energy: -563.720248 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.720248 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.720248 (E_RNA) where: Base-Base interactions energy: -395.029 where: short stacking energy: -157.848 Base-Backbone interact. energy: -0.482 local terms energy: -168.209633 where: bonds (distance) C4'-P energy: -35.897 bonds (distance) P-C4' energy: -36.800 flat angles C4'-P-C4' energy: -34.901 flat angles P-C4'-P energy: -20.464 tors. eta vs tors. theta energy: -40.149 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: 7, replica: 1 ===================================== Write number: 468 Temperature: 1.200000 Total energy: -463.269572 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -463.269572 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -463.269572 (E_RNA) where: Base-Base interactions energy: -311.445 where: short stacking energy: -144.342 Base-Backbone interact. energy: 2.781 local terms energy: -154.606186 where: bonds (distance) C4'-P energy: -34.648 bonds (distance) P-C4' energy: -32.992 flat angles C4'-P-C4' energy: -36.351 flat angles P-C4'-P energy: -20.668 tors. eta vs tors. theta energy: -29.947 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 468 Temperature: 1.250000 Total energy: -426.932170 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -426.932170 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -426.932170 (E_RNA) where: Base-Base interactions energy: -280.995 where: short stacking energy: -132.725 Base-Backbone interact. energy: -2.058 local terms energy: -143.879400 where: bonds (distance) C4'-P energy: -32.225 bonds (distance) P-C4' energy: -29.497 flat angles C4'-P-C4' energy: -30.189 flat angles P-C4'-P energy: -22.304 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: 9, replica: 5 ===================================== Write number: 468 Temperature: 1.300000 Total energy: -324.140526 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -324.140526 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -324.140526 (E_RNA) where: Base-Base interactions energy: -192.335 where: short stacking energy: -89.317 Base-Backbone interact. energy: -0.676 local terms energy: -131.129350 where: bonds (distance) C4'-P energy: -33.349 bonds (distance) P-C4' energy: -35.586 flat angles C4'-P-C4' energy: -37.555 flat angles P-C4'-P energy: -18.458 tors. eta vs tors. theta energy: -6.182 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: 10 ===================================== Write number: 468 Temperature: 1.350000 Total energy: -196.853529 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -196.853529 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -196.853529 (E_RNA) where: Base-Base interactions energy: -72.628 where: short stacking energy: -69.510 Base-Backbone interact. energy: 1.231 local terms energy: -125.456524 where: bonds (distance) C4'-P energy: -37.066 bonds (distance) P-C4' energy: -42.238 flat angles C4'-P-C4' energy: -27.984 flat angles P-C4'-P energy: -15.936 tors. eta vs tors. theta energy: -2.232 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: 4 ===================================== Write number: 469 Temperature: 0.900000 Total energy: -694.593981 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -694.593981 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -694.593981 (E_RNA) where: Base-Base interactions energy: -491.550 where: short stacking energy: -194.873 Base-Backbone interact. energy: -1.483 local terms energy: -201.560424 where: bonds (distance) C4'-P energy: -29.407 bonds (distance) P-C4' energy: -40.398 flat angles C4'-P-C4' energy: -49.043 flat angles P-C4'-P energy: -27.228 tors. eta vs tors. theta energy: -55.484 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 469 Temperature: 0.950000 Total energy: -690.578254 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -690.578254 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -690.578254 (E_RNA) where: Base-Base interactions energy: -479.743 where: short stacking energy: -204.779 Base-Backbone interact. energy: -1.762 local terms energy: -209.072799 where: bonds (distance) C4'-P energy: -43.737 bonds (distance) P-C4' energy: -35.715 flat angles C4'-P-C4' energy: -38.537 flat angles P-C4'-P energy: -30.786 tors. eta vs tors. theta energy: -60.297 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 469 Temperature: 1.000000 Total energy: -654.759939 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -654.759939 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -654.759939 (E_RNA) where: Base-Base interactions energy: -439.883 where: short stacking energy: -185.424 Base-Backbone interact. energy: -0.111 local terms energy: -214.765256 where: bonds (distance) C4'-P energy: -40.707 bonds (distance) P-C4' energy: -44.563 flat angles C4'-P-C4' energy: -39.643 flat angles P-C4'-P energy: -30.437 tors. eta vs tors. theta energy: -59.415 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: 469 Temperature: 1.050000 Total energy: -598.408607 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.408607 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.408607 (E_RNA) where: Base-Base interactions energy: -412.084 where: short stacking energy: -179.022 Base-Backbone interact. energy: -0.694 local terms energy: -185.630783 where: bonds (distance) C4'-P energy: -28.523 bonds (distance) P-C4' energy: -41.665 flat angles C4'-P-C4' energy: -35.848 flat angles P-C4'-P energy: -26.771 tors. eta vs tors. theta energy: -52.823 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: 2 ===================================== Write number: 469 Temperature: 1.100000 Total energy: -595.424735 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.424735 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.424735 (E_RNA) where: Base-Base interactions energy: -392.893 where: short stacking energy: -181.683 Base-Backbone interact. energy: -0.191 local terms energy: -202.340630 where: bonds (distance) C4'-P energy: -42.162 bonds (distance) P-C4' energy: -39.898 flat angles C4'-P-C4' energy: -40.213 flat angles P-C4'-P energy: -26.901 tors. eta vs tors. theta energy: -53.168 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: 6, replica: 9 ===================================== Write number: 469 Temperature: 1.150000 Total energy: -543.989048 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.989048 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.989048 (E_RNA) where: Base-Base interactions energy: -369.792 where: short stacking energy: -159.420 Base-Backbone interact. energy: 0.946 local terms energy: -175.143460 where: bonds (distance) C4'-P energy: -32.167 bonds (distance) P-C4' energy: -35.840 flat angles C4'-P-C4' energy: -43.017 flat angles P-C4'-P energy: -27.011 tors. eta vs tors. theta energy: -37.109 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 469 Temperature: 1.200000 Total energy: -463.122148 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -463.122148 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -463.122148 (E_RNA) where: Base-Base interactions energy: -308.285 where: short stacking energy: -137.475 Base-Backbone interact. energy: 0.144 local terms energy: -154.981317 where: bonds (distance) C4'-P energy: -41.076 bonds (distance) P-C4' energy: -28.711 flat angles C4'-P-C4' energy: -38.262 flat angles P-C4'-P energy: -17.823 tors. eta vs tors. theta energy: -29.108 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: 469 Temperature: 1.250000 Total energy: -428.382955 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -428.382955 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -428.382955 (E_RNA) where: Base-Base interactions energy: -271.178 where: short stacking energy: -124.622 Base-Backbone interact. energy: -0.193 local terms energy: -157.011379 where: bonds (distance) C4'-P energy: -33.157 bonds (distance) P-C4' energy: -37.003 flat angles C4'-P-C4' energy: -37.876 flat angles P-C4'-P energy: -21.571 tors. eta vs tors. theta energy: -27.404 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 469 Temperature: 1.300000 Total energy: -344.922588 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -344.922588 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -344.922588 (E_RNA) where: Base-Base interactions energy: -211.875 where: short stacking energy: -107.369 Base-Backbone interact. energy: -1.587 local terms energy: -131.460781 where: bonds (distance) C4'-P energy: -32.563 bonds (distance) P-C4' energy: -36.498 flat angles C4'-P-C4' energy: -34.184 flat angles P-C4'-P energy: -10.306 tors. eta vs tors. theta energy: -17.910 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 469 Temperature: 1.350000 Total energy: -195.553934 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -195.553934 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -195.553934 (E_RNA) where: Base-Base interactions energy: -77.477 where: short stacking energy: -45.677 Base-Backbone interact. energy: 5.055 local terms energy: -123.131723 where: bonds (distance) C4'-P energy: -37.994 bonds (distance) P-C4' energy: -37.107 flat angles C4'-P-C4' energy: -35.098 flat angles P-C4'-P energy: -16.329 tors. eta vs tors. theta energy: 3.397 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 470 Temperature: 0.900000 Total energy: -719.821808 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -719.821808 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -719.821808 (E_RNA) where: Base-Base interactions energy: -495.328 where: short stacking energy: -194.818 Base-Backbone interact. energy: -0.025 local terms energy: -224.468765 where: bonds (distance) C4'-P energy: -42.023 bonds (distance) P-C4' energy: -41.763 flat angles C4'-P-C4' energy: -47.105 flat angles P-C4'-P energy: -31.940 tors. eta vs tors. theta energy: -61.638 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 470 Temperature: 0.950000 Total energy: -690.612760 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -690.612760 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -690.612760 (E_RNA) where: Base-Base interactions energy: -479.453 where: short stacking energy: -196.612 Base-Backbone interact. energy: -0.998 local terms energy: -210.161963 where: bonds (distance) C4'-P energy: -44.034 bonds (distance) P-C4' energy: -42.455 flat angles C4'-P-C4' energy: -36.353 flat angles P-C4'-P energy: -31.305 tors. eta vs tors. theta energy: -56.015 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: 7 ===================================== Write number: 470 Temperature: 1.000000 Total energy: -668.622953 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -668.622953 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -668.622953 (E_RNA) where: Base-Base interactions energy: -446.288 where: short stacking energy: -197.786 Base-Backbone interact. energy: -0.041 local terms energy: -222.294504 where: bonds (distance) C4'-P energy: -38.185 bonds (distance) P-C4' energy: -43.956 flat angles C4'-P-C4' energy: -48.594 flat angles P-C4'-P energy: -29.032 tors. eta vs tors. theta energy: -62.529 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 470 Temperature: 1.050000 Total energy: -589.739078 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.739078 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.739078 (E_RNA) where: Base-Base interactions energy: -399.408 where: short stacking energy: -170.831 Base-Backbone interact. energy: -0.134 local terms energy: -190.196939 where: bonds (distance) C4'-P energy: -39.041 bonds (distance) P-C4' energy: -44.112 flat angles C4'-P-C4' energy: -31.987 flat angles P-C4'-P energy: -28.519 tors. eta vs tors. theta energy: -46.538 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 470 Temperature: 1.100000 Total energy: -595.415364 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.415364 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.415364 (E_RNA) where: Base-Base interactions energy: -402.269 where: short stacking energy: -171.231 Base-Backbone interact. energy: -0.007 local terms energy: -193.139830 where: bonds (distance) C4'-P energy: -35.299 bonds (distance) P-C4' energy: -27.663 flat angles C4'-P-C4' energy: -45.028 flat angles P-C4'-P energy: -28.865 tors. eta vs tors. theta energy: -56.286 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: 470 Temperature: 1.150000 Total energy: -532.380555 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.380555 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.380555 (E_RNA) where: Base-Base interactions energy: -356.404 where: short stacking energy: -145.461 Base-Backbone interact. energy: -0.054 local terms energy: -175.922526 where: bonds (distance) C4'-P energy: -28.456 bonds (distance) P-C4' energy: -39.246 flat angles C4'-P-C4' energy: -40.618 flat angles P-C4'-P energy: -25.233 tors. eta vs tors. theta energy: -42.370 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 470 Temperature: 1.200000 Total energy: -418.214513 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -418.214513 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -418.214513 (E_RNA) where: Base-Base interactions energy: -279.962 where: short stacking energy: -118.045 Base-Backbone interact. energy: 0.924 local terms energy: -139.175640 where: bonds (distance) C4'-P energy: -29.956 bonds (distance) P-C4' energy: -30.512 flat angles C4'-P-C4' energy: -37.502 flat angles P-C4'-P energy: -14.892 tors. eta vs tors. theta energy: -26.313 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: 470 Temperature: 1.250000 Total energy: -431.810323 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -431.810323 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -431.810323 (E_RNA) where: Base-Base interactions energy: -291.519 where: short stacking energy: -116.906 Base-Backbone interact. energy: -0.077 local terms energy: -140.214485 where: bonds (distance) C4'-P energy: -33.808 bonds (distance) P-C4' energy: -30.448 flat angles C4'-P-C4' energy: -28.895 flat angles P-C4'-P energy: -23.486 tors. eta vs tors. theta energy: -23.578 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: 9, replica: 5 ===================================== Write number: 470 Temperature: 1.300000 Total energy: -324.434466 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -324.434466 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -324.434466 (E_RNA) where: Base-Base interactions energy: -187.590 where: short stacking energy: -76.013 Base-Backbone interact. energy: -1.081 local terms energy: -135.764014 where: bonds (distance) C4'-P energy: -22.026 bonds (distance) P-C4' energy: -42.444 flat angles C4'-P-C4' energy: -35.871 flat angles P-C4'-P energy: -22.094 tors. eta vs tors. theta energy: -13.329 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: 10, replica: 10 ===================================== Write number: 470 Temperature: 1.350000 Total energy: -189.839566 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -189.839566 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -189.839566 (E_RNA) where: Base-Base interactions energy: -68.512 where: short stacking energy: -40.985 Base-Backbone interact. energy: -0.815 local terms energy: -120.512869 where: bonds (distance) C4'-P energy: -38.095 bonds (distance) P-C4' energy: -35.083 flat angles C4'-P-C4' energy: -31.714 flat angles P-C4'-P energy: -27.038 tors. eta vs tors. theta energy: 11.417 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 471 Temperature: 0.900000 Total energy: -726.420383 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -726.420383 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -726.420383 (E_RNA) where: Base-Base interactions energy: -500.763 where: short stacking energy: -208.279 Base-Backbone interact. energy: -0.245 local terms energy: -225.412356 where: bonds (distance) C4'-P energy: -45.153 bonds (distance) P-C4' energy: -43.377 flat angles C4'-P-C4' energy: -43.736 flat angles P-C4'-P energy: -30.364 tors. eta vs tors. theta energy: -62.782 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 471 Temperature: 0.950000 Total energy: -679.303243 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -679.303243 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -679.303243 (E_RNA) where: Base-Base interactions energy: -466.725 where: short stacking energy: -191.029 Base-Backbone interact. energy: -2.124 local terms energy: -210.454846 where: bonds (distance) C4'-P energy: -39.545 bonds (distance) P-C4' energy: -40.325 flat angles C4'-P-C4' energy: -45.803 flat angles P-C4'-P energy: -26.279 tors. eta vs tors. theta energy: -58.502 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: 7 ===================================== Write number: 471 Temperature: 1.000000 Total energy: -665.138357 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -665.138357 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -665.138357 (E_RNA) where: Base-Base interactions energy: -460.667 where: short stacking energy: -193.151 Base-Backbone interact. energy: -0.944 local terms energy: -203.527245 where: bonds (distance) C4'-P energy: -40.491 bonds (distance) P-C4' energy: -29.622 flat angles C4'-P-C4' energy: -44.248 flat angles P-C4'-P energy: -26.566 tors. eta vs tors. theta energy: -62.601 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: 4, replica: 2 ===================================== Write number: 471 Temperature: 1.050000 Total energy: -610.958841 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.958841 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.958841 (E_RNA) where: Base-Base interactions energy: -391.920 where: short stacking energy: -190.097 Base-Backbone interact. energy: -0.712 local terms energy: -218.327433 where: bonds (distance) C4'-P energy: -39.340 bonds (distance) P-C4' energy: -40.987 flat angles C4'-P-C4' energy: -46.034 flat angles P-C4'-P energy: -28.144 tors. eta vs tors. theta energy: -63.822 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 471 Temperature: 1.100000 Total energy: -593.543491 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.543491 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.543491 (E_RNA) where: Base-Base interactions energy: -408.018 where: short stacking energy: -183.666 Base-Backbone interact. energy: -0.966 local terms energy: -184.558668 where: bonds (distance) C4'-P energy: -37.820 bonds (distance) P-C4' energy: -28.717 flat angles C4'-P-C4' energy: -42.335 flat angles P-C4'-P energy: -28.535 tors. eta vs tors. theta energy: -47.151 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: 9 ===================================== Write number: 471 Temperature: 1.150000 Total energy: -566.719380 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.719380 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.719380 (E_RNA) where: Base-Base interactions energy: -376.826 where: short stacking energy: -151.181 Base-Backbone interact. energy: -0.938 local terms energy: -188.954999 where: bonds (distance) C4'-P energy: -33.835 bonds (distance) P-C4' energy: -42.239 flat angles C4'-P-C4' energy: -42.169 flat angles P-C4'-P energy: -27.322 tors. eta vs tors. theta energy: -43.389 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 471 Temperature: 1.200000 Total energy: -498.608655 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -498.608655 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.608655 (E_RNA) where: Base-Base interactions energy: -338.686 where: short stacking energy: -147.280 Base-Backbone interact. energy: -1.362 local terms energy: -158.560259 where: bonds (distance) C4'-P energy: -32.653 bonds (distance) P-C4' energy: -25.917 flat angles C4'-P-C4' energy: -39.492 flat angles P-C4'-P energy: -20.732 tors. eta vs tors. theta energy: -39.767 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 471 Temperature: 1.250000 Total energy: -435.424280 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -435.424280 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -435.424280 (E_RNA) where: Base-Base interactions energy: -285.555 where: short stacking energy: -121.165 Base-Backbone interact. energy: 0.612 local terms energy: -150.481510 where: bonds (distance) C4'-P energy: -31.985 bonds (distance) P-C4' energy: -33.343 flat angles C4'-P-C4' energy: -32.351 flat angles P-C4'-P energy: -30.111 tors. eta vs tors. theta energy: -22.691 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 471 Temperature: 1.300000 Total energy: -317.607197 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -317.607197 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -317.607197 (E_RNA) where: Base-Base interactions energy: -175.556 where: short stacking energy: -95.560 Base-Backbone interact. energy: -0.645 local terms energy: -141.405850 where: bonds (distance) C4'-P energy: -27.224 bonds (distance) P-C4' energy: -41.492 flat angles C4'-P-C4' energy: -33.033 flat angles P-C4'-P energy: -24.830 tors. eta vs tors. theta energy: -14.826 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 471 Temperature: 1.350000 Total energy: -185.789608 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -185.789608 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -185.789608 (E_RNA) where: Base-Base interactions energy: -75.793 where: short stacking energy: -62.389 Base-Backbone interact. energy: -0.948 local terms energy: -109.048184 where: bonds (distance) C4'-P energy: -37.924 bonds (distance) P-C4' energy: -36.198 flat angles C4'-P-C4' energy: -33.426 flat angles P-C4'-P energy: -11.448 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: 1, replica: 4 ===================================== Write number: 472 Temperature: 0.900000 Total energy: -714.690331 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -714.690331 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -714.690331 (E_RNA) where: Base-Base interactions energy: -485.266 where: short stacking energy: -199.683 Base-Backbone interact. energy: -2.243 local terms energy: -227.181061 where: bonds (distance) C4'-P energy: -42.259 bonds (distance) P-C4' energy: -44.009 flat angles C4'-P-C4' energy: -49.995 flat angles P-C4'-P energy: -32.297 tors. eta vs tors. theta energy: -58.620 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 472 Temperature: 0.950000 Total energy: -697.532969 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -697.532969 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -697.532969 (E_RNA) where: Base-Base interactions energy: -485.367 where: short stacking energy: -184.667 Base-Backbone interact. energy: -0.855 local terms energy: -211.311596 where: bonds (distance) C4'-P energy: -37.142 bonds (distance) P-C4' energy: -42.213 flat angles C4'-P-C4' energy: -48.424 flat angles P-C4'-P energy: -27.976 tors. eta vs tors. theta energy: -55.558 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: 7 ===================================== Write number: 472 Temperature: 1.000000 Total energy: -664.587075 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -664.587075 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -664.587075 (E_RNA) where: Base-Base interactions energy: -456.114 where: short stacking energy: -194.598 Base-Backbone interact. energy: -0.771 local terms energy: -207.703037 where: bonds (distance) C4'-P energy: -37.354 bonds (distance) P-C4' energy: -40.125 flat angles C4'-P-C4' energy: -44.724 flat angles P-C4'-P energy: -27.959 tors. eta vs tors. theta energy: -57.541 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 472 Temperature: 1.050000 Total energy: -611.890252 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.890252 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.890252 (E_RNA) where: Base-Base interactions energy: -412.940 where: short stacking energy: -173.869 Base-Backbone interact. energy: -0.327 local terms energy: -198.623427 where: bonds (distance) C4'-P energy: -31.226 bonds (distance) P-C4' energy: -37.795 flat angles C4'-P-C4' energy: -36.469 flat angles P-C4'-P energy: -32.263 tors. eta vs tors. theta energy: -60.870 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 472 Temperature: 1.100000 Total energy: -587.732625 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.732625 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.732625 (E_RNA) where: Base-Base interactions energy: -390.304 where: short stacking energy: -155.425 Base-Backbone interact. energy: -0.568 local terms energy: -196.860451 where: bonds (distance) C4'-P energy: -47.600 bonds (distance) P-C4' energy: -36.188 flat angles C4'-P-C4' energy: -45.688 flat angles P-C4'-P energy: -25.231 tors. eta vs tors. theta energy: -42.153 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: 6, replica: 9 ===================================== Write number: 472 Temperature: 1.150000 Total energy: -530.157861 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.157861 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.157861 (E_RNA) where: Base-Base interactions energy: -358.871 where: short stacking energy: -152.489 Base-Backbone interact. energy: -1.088 local terms energy: -170.199374 where: bonds (distance) C4'-P energy: -37.493 bonds (distance) P-C4' energy: -32.851 flat angles C4'-P-C4' energy: -33.916 flat angles P-C4'-P energy: -27.667 tors. eta vs tors. theta energy: -38.272 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 472 Temperature: 1.200000 Total energy: -472.880885 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -472.880885 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -472.880885 (E_RNA) where: Base-Base interactions energy: -317.072 where: short stacking energy: -146.202 Base-Backbone interact. energy: -0.244 local terms energy: -155.565002 where: bonds (distance) C4'-P energy: -31.082 bonds (distance) P-C4' energy: -37.412 flat angles C4'-P-C4' energy: -35.484 flat angles P-C4'-P energy: -20.673 tors. eta vs tors. theta energy: -30.915 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 472 Temperature: 1.250000 Total energy: -460.469219 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -460.469219 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -460.469219 (E_RNA) where: Base-Base interactions energy: -300.722 where: short stacking energy: -122.026 Base-Backbone interact. energy: -1.015 local terms energy: -158.732469 where: bonds (distance) C4'-P energy: -32.322 bonds (distance) P-C4' energy: -38.372 flat angles C4'-P-C4' energy: -33.297 flat angles P-C4'-P energy: -23.690 tors. eta vs tors. theta energy: -31.051 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: 472 Temperature: 1.300000 Total energy: -308.546433 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -308.546433 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -308.546433 (E_RNA) where: Base-Base interactions energy: -181.831 where: short stacking energy: -77.920 Base-Backbone interact. energy: -0.343 local terms energy: -126.372320 where: bonds (distance) C4'-P energy: -30.889 bonds (distance) P-C4' energy: -27.250 flat angles C4'-P-C4' energy: -35.871 flat angles P-C4'-P energy: -22.063 tors. eta vs tors. theta energy: -10.299 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: 10, replica: 10 ===================================== Write number: 472 Temperature: 1.350000 Total energy: -171.808973 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -171.808973 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -171.808973 (E_RNA) where: Base-Base interactions energy: -60.495 where: short stacking energy: -47.948 Base-Backbone interact. energy: -1.265 local terms energy: -110.049429 where: bonds (distance) C4'-P energy: -34.597 bonds (distance) P-C4' energy: -36.643 flat angles C4'-P-C4' energy: -34.221 flat angles P-C4'-P energy: -9.999 tors. eta vs tors. theta energy: 5.410 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: 1, replica: 4 ===================================== Write number: 473 Temperature: 0.900000 Total energy: -704.343750 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -704.343750 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -704.343750 (E_RNA) where: Base-Base interactions energy: -483.729 where: short stacking energy: -205.767 Base-Backbone interact. energy: -0.683 local terms energy: -219.931646 where: bonds (distance) C4'-P energy: -45.107 bonds (distance) P-C4' energy: -38.591 flat angles C4'-P-C4' energy: -42.696 flat angles P-C4'-P energy: -31.899 tors. eta vs tors. theta energy: -61.639 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 473 Temperature: 0.950000 Total energy: -675.354893 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -675.354893 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -675.354893 (E_RNA) where: Base-Base interactions energy: -457.838 where: short stacking energy: -189.989 Base-Backbone interact. energy: -0.752 local terms energy: -216.765766 where: bonds (distance) C4'-P energy: -42.890 bonds (distance) P-C4' energy: -44.471 flat angles C4'-P-C4' energy: -41.869 flat angles P-C4'-P energy: -29.515 tors. eta vs tors. theta energy: -58.021 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 473 Temperature: 1.000000 Total energy: -657.633358 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -657.633358 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -657.633358 (E_RNA) where: Base-Base interactions energy: -438.408 where: short stacking energy: -180.835 Base-Backbone interact. energy: -0.693 local terms energy: -218.532962 where: bonds (distance) C4'-P energy: -44.913 bonds (distance) P-C4' energy: -43.010 flat angles C4'-P-C4' energy: -37.091 flat angles P-C4'-P energy: -30.494 tors. eta vs tors. theta energy: -63.025 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: 4, replica: 6 ===================================== Write number: 473 Temperature: 1.050000 Total energy: -572.100384 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.100384 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.100384 (E_RNA) where: Base-Base interactions energy: -381.808 where: short stacking energy: -158.508 Base-Backbone interact. energy: -0.930 local terms energy: -189.362466 where: bonds (distance) C4'-P energy: -34.868 bonds (distance) P-C4' energy: -42.250 flat angles C4'-P-C4' energy: -45.183 flat angles P-C4'-P energy: -28.451 tors. eta vs tors. theta energy: -38.611 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 473 Temperature: 1.100000 Total energy: -594.026931 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.026931 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.026931 (E_RNA) where: Base-Base interactions energy: -400.070 where: short stacking energy: -177.662 Base-Backbone interact. energy: -1.019 local terms energy: -192.937875 where: bonds (distance) C4'-P energy: -38.330 bonds (distance) P-C4' energy: -26.377 flat angles C4'-P-C4' energy: -41.138 flat angles P-C4'-P energy: -23.502 tors. eta vs tors. theta energy: -63.591 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 473 Temperature: 1.150000 Total energy: -559.718356 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.718356 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.718356 (E_RNA) where: Base-Base interactions energy: -384.429 where: short stacking energy: -163.410 Base-Backbone interact. energy: 2.137 local terms energy: -177.426001 where: bonds (distance) C4'-P energy: -30.179 bonds (distance) P-C4' energy: -31.814 flat angles C4'-P-C4' energy: -39.930 flat angles P-C4'-P energy: -29.865 tors. eta vs tors. theta energy: -45.638 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: 1 ===================================== Write number: 473 Temperature: 1.200000 Total energy: -444.131729 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -444.131729 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -444.131729 (E_RNA) where: Base-Base interactions energy: -282.317 where: short stacking energy: -118.740 Base-Backbone interact. energy: -1.419 local terms energy: -160.396120 where: bonds (distance) C4'-P energy: -35.447 bonds (distance) P-C4' energy: -31.619 flat angles C4'-P-C4' energy: -35.468 flat angles P-C4'-P energy: -37.150 tors. eta vs tors. theta energy: -20.711 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 473 Temperature: 1.250000 Total energy: -406.970906 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -406.970906 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -406.970906 (E_RNA) where: Base-Base interactions energy: -274.363 where: short stacking energy: -118.217 Base-Backbone interact. energy: -0.571 local terms energy: -132.037540 where: bonds (distance) C4'-P energy: -23.706 bonds (distance) P-C4' energy: -33.603 flat angles C4'-P-C4' energy: -36.068 flat angles P-C4'-P energy: -11.657 tors. eta vs tors. theta energy: -27.004 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 473 Temperature: 1.300000 Total energy: -332.817181 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -332.817181 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -332.817181 (E_RNA) where: Base-Base interactions energy: -197.231 where: short stacking energy: -88.230 Base-Backbone interact. energy: -0.807 local terms energy: -134.779075 where: bonds (distance) C4'-P energy: -40.506 bonds (distance) P-C4' energy: -34.304 flat angles C4'-P-C4' energy: -33.155 flat angles P-C4'-P energy: -18.135 tors. eta vs tors. theta energy: -8.679 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 473 Temperature: 1.350000 Total energy: -196.608019 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -196.608019 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -196.608019 (E_RNA) where: Base-Base interactions energy: -79.875 where: short stacking energy: -62.251 Base-Backbone interact. energy: -0.801 local terms energy: -115.931534 where: bonds (distance) C4'-P energy: -36.862 bonds (distance) P-C4' energy: -34.689 flat angles C4'-P-C4' energy: -22.245 flat angles P-C4'-P energy: -14.367 tors. eta vs tors. theta energy: -7.768 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: 4 ===================================== Write number: 474 Temperature: 0.900000 Total energy: -698.085569 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -698.085569 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -698.085569 (E_RNA) where: Base-Base interactions energy: -481.385 where: short stacking energy: -179.733 Base-Backbone interact. energy: -0.805 local terms energy: -215.896421 where: bonds (distance) C4'-P energy: -41.829 bonds (distance) P-C4' energy: -35.753 flat angles C4'-P-C4' energy: -46.428 flat angles P-C4'-P energy: -33.425 tors. eta vs tors. theta energy: -58.463 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 474 Temperature: 0.950000 Total energy: -678.773104 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -678.773104 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -678.773104 (E_RNA) where: Base-Base interactions energy: -474.679 where: short stacking energy: -184.578 Base-Backbone interact. energy: -1.164 local terms energy: -202.930011 where: bonds (distance) C4'-P energy: -41.200 bonds (distance) P-C4' energy: -34.659 flat angles C4'-P-C4' energy: -41.024 flat angles P-C4'-P energy: -32.754 tors. eta vs tors. theta energy: -53.294 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 474 Temperature: 1.000000 Total energy: -662.157426 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -662.157426 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -662.157426 (E_RNA) where: Base-Base interactions energy: -451.809 where: short stacking energy: -204.142 Base-Backbone interact. energy: -0.130 local terms energy: -210.218500 where: bonds (distance) C4'-P energy: -37.898 bonds (distance) P-C4' energy: -35.662 flat angles C4'-P-C4' energy: -48.911 flat angles P-C4'-P energy: -27.200 tors. eta vs tors. theta energy: -60.547 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 474 Temperature: 1.050000 Total energy: -604.940773 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.940773 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.940773 (E_RNA) where: Base-Base interactions energy: -400.777 where: short stacking energy: -166.728 Base-Backbone interact. energy: -2.384 local terms energy: -201.780085 where: bonds (distance) C4'-P energy: -38.867 bonds (distance) P-C4' energy: -41.816 flat angles C4'-P-C4' energy: -40.464 flat angles P-C4'-P energy: -29.582 tors. eta vs tors. theta energy: -51.051 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: 2 ===================================== Write number: 474 Temperature: 1.100000 Total energy: -599.892363 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.892363 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.892363 (E_RNA) where: Base-Base interactions energy: -396.896 where: short stacking energy: -183.132 Base-Backbone interact. energy: -0.022 local terms energy: -202.973773 where: bonds (distance) C4'-P energy: -34.559 bonds (distance) P-C4' energy: -39.042 flat angles C4'-P-C4' energy: -44.285 flat angles P-C4'-P energy: -27.450 tors. eta vs tors. theta energy: -57.639 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 474 Temperature: 1.150000 Total energy: -577.576462 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.576462 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.576462 (E_RNA) where: Base-Base interactions energy: -397.345 where: short stacking energy: -160.219 Base-Backbone interact. energy: -2.027 local terms energy: -178.203735 where: bonds (distance) C4'-P energy: -33.482 bonds (distance) P-C4' energy: -37.191 flat angles C4'-P-C4' energy: -38.099 flat angles P-C4'-P energy: -23.084 tors. eta vs tors. theta energy: -46.348 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 474 Temperature: 1.200000 Total energy: -475.722246 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -475.722246 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -475.722246 (E_RNA) where: Base-Base interactions energy: -309.196 where: short stacking energy: -126.904 Base-Backbone interact. energy: -2.312 local terms energy: -164.214231 where: bonds (distance) C4'-P energy: -39.445 bonds (distance) P-C4' energy: -33.168 flat angles C4'-P-C4' energy: -37.943 flat angles P-C4'-P energy: -23.219 tors. eta vs tors. theta energy: -30.439 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 474 Temperature: 1.250000 Total energy: -396.462078 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -396.462078 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -396.462078 (E_RNA) where: Base-Base interactions energy: -240.485 where: short stacking energy: -104.505 Base-Backbone interact. energy: -1.387 local terms energy: -154.590515 where: bonds (distance) C4'-P energy: -33.564 bonds (distance) P-C4' energy: -40.867 flat angles C4'-P-C4' energy: -33.950 flat angles P-C4'-P energy: -25.096 tors. eta vs tors. theta energy: -21.114 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 474 Temperature: 1.300000 Total energy: -297.926229 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -297.926229 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -297.926229 (E_RNA) where: Base-Base interactions energy: -169.987 where: short stacking energy: -73.293 Base-Backbone interact. energy: -0.871 local terms energy: -127.068579 where: bonds (distance) C4'-P energy: -32.821 bonds (distance) P-C4' energy: -41.220 flat angles C4'-P-C4' energy: -32.352 flat angles P-C4'-P energy: -14.951 tors. eta vs tors. theta energy: -5.725 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: 10 ===================================== Write number: 474 Temperature: 1.350000 Total energy: -173.972975 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -173.972975 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -173.972975 (E_RNA) where: Base-Base interactions energy: -52.978 where: short stacking energy: -48.292 Base-Backbone interact. energy: -3.282 local terms energy: -117.712976 where: bonds (distance) C4'-P energy: -23.440 bonds (distance) P-C4' energy: -37.451 flat angles C4'-P-C4' energy: -35.505 flat angles P-C4'-P energy: -21.875 tors. eta vs tors. theta energy: 0.558 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 475 Temperature: 0.900000 Total energy: -712.828272 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -712.828272 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -712.828272 (E_RNA) where: Base-Base interactions energy: -489.968 where: short stacking energy: -199.830 Base-Backbone interact. energy: -1.676 local terms energy: -221.183810 where: bonds (distance) C4'-P energy: -45.775 bonds (distance) P-C4' energy: -46.954 flat angles C4'-P-C4' energy: -43.997 flat angles P-C4'-P energy: -26.957 tors. eta vs tors. theta energy: -57.500 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: 2, replica: 3 ===================================== Write number: 475 Temperature: 0.950000 Total energy: -687.649107 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -687.649107 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -687.649107 (E_RNA) where: Base-Base interactions energy: -464.957 where: short stacking energy: -187.530 Base-Backbone interact. energy: -1.765 local terms energy: -220.927056 where: bonds (distance) C4'-P energy: -41.119 bonds (distance) P-C4' energy: -47.445 flat angles C4'-P-C4' energy: -44.506 flat angles P-C4'-P energy: -32.950 tors. eta vs tors. theta energy: -54.906 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 475 Temperature: 1.000000 Total energy: -672.956756 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -672.956756 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -672.956756 (E_RNA) where: Base-Base interactions energy: -453.936 where: short stacking energy: -193.357 Base-Backbone interact. energy: -0.242 local terms energy: -218.778323 where: bonds (distance) C4'-P energy: -40.056 bonds (distance) P-C4' energy: -37.667 flat angles C4'-P-C4' energy: -45.891 flat angles P-C4'-P energy: -31.467 tors. eta vs tors. theta energy: -63.697 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 475 Temperature: 1.050000 Total energy: -614.033613 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -614.033613 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -614.033613 (E_RNA) where: Base-Base interactions energy: -403.612 where: short stacking energy: -180.331 Base-Backbone interact. energy: -0.310 local terms energy: -210.111509 where: bonds (distance) C4'-P energy: -33.735 bonds (distance) P-C4' energy: -41.536 flat angles C4'-P-C4' energy: -40.642 flat angles P-C4'-P energy: -31.729 tors. eta vs tors. theta energy: -62.471 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: 6 ===================================== Write number: 475 Temperature: 1.100000 Total energy: -608.037584 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.037584 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.037584 (E_RNA) where: Base-Base interactions energy: -404.832 where: short stacking energy: -170.521 Base-Backbone interact. energy: -0.364 local terms energy: -202.841940 where: bonds (distance) C4'-P energy: -40.466 bonds (distance) P-C4' energy: -43.536 flat angles C4'-P-C4' energy: -36.671 flat angles P-C4'-P energy: -32.716 tors. eta vs tors. theta energy: -49.453 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 475 Temperature: 1.150000 Total energy: -590.566301 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.566301 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.566301 (E_RNA) where: Base-Base interactions energy: -418.014 where: short stacking energy: -162.495 Base-Backbone interact. energy: -0.571 local terms energy: -171.981078 where: bonds (distance) C4'-P energy: -27.624 bonds (distance) P-C4' energy: -35.349 flat angles C4'-P-C4' energy: -39.420 flat angles P-C4'-P energy: -24.572 tors. eta vs tors. theta energy: -45.016 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: 475 Temperature: 1.200000 Total energy: -496.127596 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -496.127596 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -496.127596 (E_RNA) where: Base-Base interactions energy: -329.507 where: short stacking energy: -139.211 Base-Backbone interact. energy: -0.561 local terms energy: -166.059778 where: bonds (distance) C4'-P energy: -27.876 bonds (distance) P-C4' energy: -36.710 flat angles C4'-P-C4' energy: -36.706 flat angles P-C4'-P energy: -27.415 tors. eta vs tors. theta energy: -37.353 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 475 Temperature: 1.250000 Total energy: -413.909152 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -413.909152 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -413.909152 (E_RNA) where: Base-Base interactions energy: -262.028 where: short stacking energy: -109.890 Base-Backbone interact. energy: -0.104 local terms energy: -151.777362 where: bonds (distance) C4'-P energy: -32.535 bonds (distance) P-C4' energy: -41.990 flat angles C4'-P-C4' energy: -39.707 flat angles P-C4'-P energy: -15.854 tors. eta vs tors. theta energy: -21.692 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 475 Temperature: 1.300000 Total energy: -335.892085 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -335.892085 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -335.892085 (E_RNA) where: Base-Base interactions energy: -188.424 where: short stacking energy: -101.408 Base-Backbone interact. energy: -0.224 local terms energy: -147.243636 where: bonds (distance) C4'-P energy: -38.511 bonds (distance) P-C4' energy: -36.675 flat angles C4'-P-C4' energy: -23.956 flat angles P-C4'-P energy: -31.620 tors. eta vs tors. theta energy: -16.482 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 475 Temperature: 1.350000 Total energy: -184.697754 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -184.697754 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -184.697754 (E_RNA) where: Base-Base interactions energy: -57.440 where: short stacking energy: -51.809 Base-Backbone interact. energy: -0.377 local terms energy: -126.880404 where: bonds (distance) C4'-P energy: -38.667 bonds (distance) P-C4' energy: -36.992 flat angles C4'-P-C4' energy: -33.821 flat angles P-C4'-P energy: -18.221 tors. eta vs tors. theta energy: 0.821 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 476 Temperature: 0.900000 Total energy: -711.638158 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -711.638158 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -711.638158 (E_RNA) where: Base-Base interactions energy: -482.762 where: short stacking energy: -200.488 Base-Backbone interact. energy: -0.821 local terms energy: -228.054975 where: bonds (distance) C4'-P energy: -43.552 bonds (distance) P-C4' energy: -43.210 flat angles C4'-P-C4' energy: -47.863 flat angles P-C4'-P energy: -33.530 tors. eta vs tors. theta energy: -59.900 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: 2, replica: 4 ===================================== Write number: 476 Temperature: 0.950000 Total energy: -702.436705 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -702.436705 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -702.436705 (E_RNA) where: Base-Base interactions energy: -492.266 where: short stacking energy: -200.883 Base-Backbone interact. energy: -0.098 local terms energy: -210.072746 where: bonds (distance) C4'-P energy: -38.439 bonds (distance) P-C4' energy: -37.841 flat angles C4'-P-C4' energy: -45.650 flat angles P-C4'-P energy: -25.495 tors. eta vs tors. theta energy: -62.648 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 476 Temperature: 1.000000 Total energy: -678.879069 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -678.879069 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -678.879069 (E_RNA) where: Base-Base interactions energy: -455.185 where: short stacking energy: -206.838 Base-Backbone interact. energy: -1.724 local terms energy: -221.969657 where: bonds (distance) C4'-P energy: -41.788 bonds (distance) P-C4' energy: -33.934 flat angles C4'-P-C4' energy: -47.838 flat angles P-C4'-P energy: -35.922 tors. eta vs tors. theta energy: -62.487 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 476 Temperature: 1.050000 Total energy: -591.728581 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.728581 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.728581 (E_RNA) where: Base-Base interactions energy: -392.329 where: short stacking energy: -170.784 Base-Backbone interact. energy: -0.079 local terms energy: -199.320409 where: bonds (distance) C4'-P energy: -37.513 bonds (distance) P-C4' energy: -35.319 flat angles C4'-P-C4' energy: -42.136 flat angles P-C4'-P energy: -34.041 tors. eta vs tors. theta energy: -50.311 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 476 Temperature: 1.100000 Total energy: -603.332309 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.332309 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.332309 (E_RNA) where: Base-Base interactions energy: -421.801 where: short stacking energy: -165.566 Base-Backbone interact. energy: 0.038 local terms energy: -181.569168 where: bonds (distance) C4'-P energy: -31.972 bonds (distance) P-C4' energy: -36.782 flat angles C4'-P-C4' energy: -40.254 flat angles P-C4'-P energy: -25.436 tors. eta vs tors. theta energy: -47.125 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 476 Temperature: 1.150000 Total energy: -564.878565 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.878565 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.878565 (E_RNA) where: Base-Base interactions energy: -378.955 where: short stacking energy: -165.735 Base-Backbone interact. energy: -0.378 local terms energy: -185.545677 where: bonds (distance) C4'-P energy: -32.497 bonds (distance) P-C4' energy: -37.353 flat angles C4'-P-C4' energy: -43.735 flat angles P-C4'-P energy: -30.711 tors. eta vs tors. theta energy: -41.250 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 476 Temperature: 1.200000 Total energy: -509.729482 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -509.729482 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.729482 (E_RNA) where: Base-Base interactions energy: -340.208 where: short stacking energy: -152.661 Base-Backbone interact. energy: -0.849 local terms energy: -168.673152 where: bonds (distance) C4'-P energy: -34.706 bonds (distance) P-C4' energy: -32.155 flat angles C4'-P-C4' energy: -40.746 flat angles P-C4'-P energy: -26.547 tors. eta vs tors. theta energy: -34.519 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: 8 ===================================== Write number: 476 Temperature: 1.250000 Total energy: -418.594419 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -418.594419 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -418.594419 (E_RNA) where: Base-Base interactions energy: -266.969 where: short stacking energy: -110.122 Base-Backbone interact. energy: 0.329 local terms energy: -151.954247 where: bonds (distance) C4'-P energy: -35.422 bonds (distance) P-C4' energy: -34.992 flat angles C4'-P-C4' energy: -29.577 flat angles P-C4'-P energy: -24.232 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: 9, replica: 5 ===================================== Write number: 476 Temperature: 1.300000 Total energy: -325.241930 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -325.241930 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -325.241930 (E_RNA) where: Base-Base interactions energy: -211.179 where: short stacking energy: -100.608 Base-Backbone interact. energy: -0.627 local terms energy: -113.435879 where: bonds (distance) C4'-P energy: -27.868 bonds (distance) P-C4' energy: -31.689 flat angles C4'-P-C4' energy: -21.953 flat angles P-C4'-P energy: -23.034 tors. eta vs tors. theta energy: -8.892 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 476 Temperature: 1.350000 Total energy: -182.160385 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -182.160385 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -182.160385 (E_RNA) where: Base-Base interactions energy: -74.877 where: short stacking energy: -68.875 Base-Backbone interact. energy: 1.034 local terms energy: -108.317701 where: bonds (distance) C4'-P energy: -36.353 bonds (distance) P-C4' energy: -30.146 flat angles C4'-P-C4' energy: -21.912 flat angles P-C4'-P energy: -27.670 tors. eta vs tors. theta energy: 7.764 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 477 Temperature: 0.900000 Total energy: -705.305622 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -705.305622 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -705.305622 (E_RNA) where: Base-Base interactions energy: -479.840 where: short stacking energy: -189.186 Base-Backbone interact. energy: -0.601 local terms energy: -224.864631 where: bonds (distance) C4'-P energy: -43.871 bonds (distance) P-C4' energy: -44.108 flat angles C4'-P-C4' energy: -47.059 flat angles P-C4'-P energy: -30.202 tors. eta vs tors. theta energy: -59.625 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: 2, replica: 7 ===================================== Write number: 477 Temperature: 0.950000 Total energy: -676.203937 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -676.203937 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -676.203937 (E_RNA) where: Base-Base interactions energy: -468.320 where: short stacking energy: -197.685 Base-Backbone interact. energy: -0.485 local terms energy: -207.398943 where: bonds (distance) C4'-P energy: -40.507 bonds (distance) P-C4' energy: -33.282 flat angles C4'-P-C4' energy: -44.383 flat angles P-C4'-P energy: -26.059 tors. eta vs tors. theta energy: -63.167 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 477 Temperature: 1.000000 Total energy: -669.576504 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -669.576504 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -669.576504 (E_RNA) where: Base-Base interactions energy: -470.770 where: short stacking energy: -198.251 Base-Backbone interact. energy: -1.240 local terms energy: -197.566471 where: bonds (distance) C4'-P energy: -36.496 bonds (distance) P-C4' energy: -32.923 flat angles C4'-P-C4' energy: -42.591 flat angles P-C4'-P energy: -31.945 tors. eta vs tors. theta energy: -53.611 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: 4, replica: 9 ===================================== Write number: 477 Temperature: 1.050000 Total energy: -615.687311 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -615.687311 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -615.687311 (E_RNA) where: Base-Base interactions energy: -426.105 where: short stacking energy: -186.257 Base-Backbone interact. energy: 1.581 local terms energy: -191.163368 where: bonds (distance) C4'-P energy: -35.701 bonds (distance) P-C4' energy: -39.262 flat angles C4'-P-C4' energy: -39.504 flat angles P-C4'-P energy: -24.944 tors. eta vs tors. theta energy: -51.752 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 477 Temperature: 1.100000 Total energy: -595.612928 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.612928 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.612928 (E_RNA) where: Base-Base interactions energy: -394.824 where: short stacking energy: -178.730 Base-Backbone interact. energy: -0.764 local terms energy: -200.024757 where: bonds (distance) C4'-P energy: -30.404 bonds (distance) P-C4' energy: -35.559 flat angles C4'-P-C4' energy: -42.667 flat angles P-C4'-P energy: -27.425 tors. eta vs tors. theta energy: -63.970 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: 6 ===================================== Write number: 477 Temperature: 1.150000 Total energy: -571.397392 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.397392 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.397392 (E_RNA) where: Base-Base interactions energy: -386.798 where: short stacking energy: -180.955 Base-Backbone interact. energy: -1.105 local terms energy: -183.494012 where: bonds (distance) C4'-P energy: -31.970 bonds (distance) P-C4' energy: -38.384 flat angles C4'-P-C4' energy: -35.330 flat angles P-C4'-P energy: -28.116 tors. eta vs tors. theta energy: -49.695 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: 7, replica: 1 ===================================== Write number: 477 Temperature: 1.200000 Total energy: -494.114278 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -494.114278 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.114278 (E_RNA) where: Base-Base interactions energy: -328.058 where: short stacking energy: -153.652 Base-Backbone interact. energy: 0.148 local terms energy: -166.203869 where: bonds (distance) C4'-P energy: -32.436 bonds (distance) P-C4' energy: -33.206 flat angles C4'-P-C4' energy: -33.923 flat angles P-C4'-P energy: -27.165 tors. eta vs tors. theta energy: -39.475 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 477 Temperature: 1.250000 Total energy: -413.745844 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -413.745844 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -413.745844 (E_RNA) where: Base-Base interactions energy: -280.213 where: short stacking energy: -121.779 Base-Backbone interact. energy: -0.589 local terms energy: -132.944469 where: bonds (distance) C4'-P energy: -36.251 bonds (distance) P-C4' energy: -34.370 flat angles C4'-P-C4' energy: -26.768 flat angles P-C4'-P energy: -18.489 tors. eta vs tors. theta energy: -17.067 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: 9, replica: 5 ===================================== Write number: 477 Temperature: 1.300000 Total energy: -312.727961 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -312.727961 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -312.727961 (E_RNA) where: Base-Base interactions energy: -167.921 where: short stacking energy: -100.198 Base-Backbone interact. energy: 1.964 local terms energy: -146.770866 where: bonds (distance) C4'-P energy: -30.302 bonds (distance) P-C4' energy: -44.935 flat angles C4'-P-C4' energy: -29.995 flat angles P-C4'-P energy: -25.250 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: 10, replica: 10 ===================================== Write number: 477 Temperature: 1.350000 Total energy: -180.969116 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -180.969116 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -180.969116 (E_RNA) where: Base-Base interactions energy: -60.978 where: short stacking energy: -51.671 Base-Backbone interact. energy: -0.894 local terms energy: -119.096991 where: bonds (distance) C4'-P energy: -41.931 bonds (distance) P-C4' energy: -33.785 flat angles C4'-P-C4' energy: -23.396 flat angles P-C4'-P energy: -22.593 tors. eta vs tors. theta energy: 2.608 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 478 Temperature: 0.900000 Total energy: -692.216149 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -692.216149 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -692.216149 (E_RNA) where: Base-Base interactions energy: -460.592 where: short stacking energy: -204.681 Base-Backbone interact. energy: -0.900 local terms energy: -230.724526 where: bonds (distance) C4'-P energy: -41.868 bonds (distance) P-C4' energy: -41.163 flat angles C4'-P-C4' energy: -47.890 flat angles P-C4'-P energy: -33.511 tors. eta vs tors. theta energy: -66.293 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 478 Temperature: 0.950000 Total energy: -691.754212 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -691.754212 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -691.754212 (E_RNA) where: Base-Base interactions energy: -466.977 where: short stacking energy: -198.339 Base-Backbone interact. energy: -1.274 local terms energy: -223.503280 where: bonds (distance) C4'-P energy: -40.061 bonds (distance) P-C4' energy: -38.805 flat angles C4'-P-C4' energy: -47.732 flat angles P-C4'-P energy: -37.359 tors. eta vs tors. theta energy: -59.546 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 478 Temperature: 1.000000 Total energy: -672.712725 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -672.712725 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -672.712725 (E_RNA) where: Base-Base interactions energy: -470.039 where: short stacking energy: -183.412 Base-Backbone interact. energy: -1.311 local terms energy: -201.363012 where: bonds (distance) C4'-P energy: -36.662 bonds (distance) P-C4' energy: -43.907 flat angles C4'-P-C4' energy: -43.388 flat angles P-C4'-P energy: -20.736 tors. eta vs tors. theta energy: -56.670 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: 9 ===================================== Write number: 478 Temperature: 1.050000 Total energy: -638.811988 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -638.811988 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -638.811988 (E_RNA) where: Base-Base interactions energy: -432.473 where: short stacking energy: -175.201 Base-Backbone interact. energy: -1.350 local terms energy: -204.989341 where: bonds (distance) C4'-P energy: -36.999 bonds (distance) P-C4' energy: -44.848 flat angles C4'-P-C4' energy: -43.104 flat angles P-C4'-P energy: -30.483 tors. eta vs tors. theta energy: -49.555 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: 5, replica: 2 ===================================== Write number: 478 Temperature: 1.100000 Total energy: -609.106724 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.106724 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.106724 (E_RNA) where: Base-Base interactions energy: -416.420 where: short stacking energy: -188.244 Base-Backbone interact. energy: -0.084 local terms energy: -192.602922 where: bonds (distance) C4'-P energy: -37.205 bonds (distance) P-C4' energy: -37.807 flat angles C4'-P-C4' energy: -38.150 flat angles P-C4'-P energy: -25.209 tors. eta vs tors. theta energy: -54.232 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: 6 ===================================== Write number: 478 Temperature: 1.150000 Total energy: -560.197510 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.197510 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.197510 (E_RNA) where: Base-Base interactions energy: -386.110 where: short stacking energy: -153.527 Base-Backbone interact. energy: -0.631 local terms energy: -173.456287 where: bonds (distance) C4'-P energy: -31.479 bonds (distance) P-C4' energy: -33.151 flat angles C4'-P-C4' energy: -35.938 flat angles P-C4'-P energy: -27.351 tors. eta vs tors. theta energy: -45.537 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: 1 ===================================== Write number: 478 Temperature: 1.200000 Total energy: -518.997029 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.997029 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.997029 (E_RNA) where: Base-Base interactions energy: -357.511 where: short stacking energy: -155.591 Base-Backbone interact. energy: -0.607 local terms energy: -160.879004 where: bonds (distance) C4'-P energy: -37.711 bonds (distance) P-C4' energy: -27.357 flat angles C4'-P-C4' energy: -39.043 flat angles P-C4'-P energy: -17.025 tors. eta vs tors. theta energy: -39.744 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 478 Temperature: 1.250000 Total energy: -403.209417 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -403.209417 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -403.209417 (E_RNA) where: Base-Base interactions energy: -262.395 where: short stacking energy: -111.765 Base-Backbone interact. energy: 2.278 local terms energy: -143.092379 where: bonds (distance) C4'-P energy: -27.369 bonds (distance) P-C4' energy: -35.795 flat angles C4'-P-C4' energy: -38.747 flat angles P-C4'-P energy: -23.618 tors. eta vs tors. theta energy: -17.564 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: 5 ===================================== Write number: 478 Temperature: 1.300000 Total energy: -323.147723 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -323.147723 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -323.147723 (E_RNA) where: Base-Base interactions energy: -193.600 where: short stacking energy: -88.057 Base-Backbone interact. energy: -0.626 local terms energy: -128.922562 where: bonds (distance) C4'-P energy: -31.289 bonds (distance) P-C4' energy: -32.922 flat angles C4'-P-C4' energy: -27.542 flat angles P-C4'-P energy: -23.143 tors. eta vs tors. theta energy: -14.026 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 478 Temperature: 1.350000 Total energy: -187.639187 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -187.639187 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -187.639187 (E_RNA) where: Base-Base interactions energy: -57.438 where: short stacking energy: -37.629 Base-Backbone interact. energy: -0.744 local terms energy: -129.456452 where: bonds (distance) C4'-P energy: -36.212 bonds (distance) P-C4' energy: -40.794 flat angles C4'-P-C4' energy: -37.642 flat angles P-C4'-P energy: -21.902 tors. eta vs tors. theta energy: 7.093 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 479 Temperature: 0.900000 Total energy: -710.237232 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -710.237232 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -710.237232 (E_RNA) where: Base-Base interactions energy: -474.827 where: short stacking energy: -198.685 Base-Backbone interact. energy: -0.400 local terms energy: -235.010615 where: bonds (distance) C4'-P energy: -40.827 bonds (distance) P-C4' energy: -45.522 flat angles C4'-P-C4' energy: -44.502 flat angles P-C4'-P energy: -36.936 tors. eta vs tors. theta energy: -67.224 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 479 Temperature: 0.950000 Total energy: -681.216454 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -681.216454 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -681.216454 (E_RNA) where: Base-Base interactions energy: -462.894 where: short stacking energy: -175.248 Base-Backbone interact. energy: -1.280 local terms energy: -217.042509 where: bonds (distance) C4'-P energy: -43.605 bonds (distance) P-C4' energy: -42.925 flat angles C4'-P-C4' energy: -44.140 flat angles P-C4'-P energy: -35.405 tors. eta vs tors. theta energy: -50.968 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 479 Temperature: 1.000000 Total energy: -674.570295 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -674.570295 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -674.570295 (E_RNA) where: Base-Base interactions energy: -478.367 where: short stacking energy: -199.071 Base-Backbone interact. energy: -1.089 local terms energy: -195.113442 where: bonds (distance) C4'-P energy: -33.168 bonds (distance) P-C4' energy: -29.081 flat angles C4'-P-C4' energy: -46.037 flat angles P-C4'-P energy: -29.005 tors. eta vs tors. theta energy: -57.824 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: 2 ===================================== Write number: 479 Temperature: 1.050000 Total energy: -620.427980 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -620.427980 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -620.427980 (E_RNA) where: Base-Base interactions energy: -410.241 where: short stacking energy: -186.436 Base-Backbone interact. energy: -0.377 local terms energy: -209.810760 where: bonds (distance) C4'-P energy: -40.021 bonds (distance) P-C4' energy: -41.377 flat angles C4'-P-C4' energy: -41.548 flat angles P-C4'-P energy: -28.610 tors. eta vs tors. theta energy: -58.254 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 479 Temperature: 1.100000 Total energy: -591.777529 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.777529 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.777529 (E_RNA) where: Base-Base interactions energy: -409.196 where: short stacking energy: -166.767 Base-Backbone interact. energy: -1.080 local terms energy: -181.501951 where: bonds (distance) C4'-P energy: -34.190 bonds (distance) P-C4' energy: -40.472 flat angles C4'-P-C4' energy: -39.714 flat angles P-C4'-P energy: -23.066 tors. eta vs tors. theta energy: -44.060 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: 6 ===================================== Write number: 479 Temperature: 1.150000 Total energy: -525.251010 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.251010 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.251010 (E_RNA) where: Base-Base interactions energy: -353.515 where: short stacking energy: -153.709 Base-Backbone interact. energy: -1.454 local terms energy: -170.282441 where: bonds (distance) C4'-P energy: -31.445 bonds (distance) P-C4' energy: -29.009 flat angles C4'-P-C4' energy: -41.485 flat angles P-C4'-P energy: -25.201 tors. eta vs tors. theta energy: -43.143 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: 1 ===================================== Write number: 479 Temperature: 1.200000 Total energy: -499.470934 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -499.470934 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.470934 (E_RNA) where: Base-Base interactions energy: -334.265 where: short stacking energy: -140.694 Base-Backbone interact. energy: -0.282 local terms energy: -164.923994 where: bonds (distance) C4'-P energy: -33.678 bonds (distance) P-C4' energy: -29.952 flat angles C4'-P-C4' energy: -36.028 flat angles P-C4'-P energy: -28.581 tors. eta vs tors. theta energy: -36.685 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: 479 Temperature: 1.250000 Total energy: -459.523994 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -459.523994 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -459.523994 (E_RNA) where: Base-Base interactions energy: -295.344 where: short stacking energy: -121.997 Base-Backbone interact. energy: -0.914 local terms energy: -163.266067 where: bonds (distance) C4'-P energy: -29.478 bonds (distance) P-C4' energy: -39.468 flat angles C4'-P-C4' energy: -36.684 flat angles P-C4'-P energy: -25.924 tors. eta vs tors. theta energy: -31.712 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: 5 ===================================== Write number: 479 Temperature: 1.300000 Total energy: -318.907975 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -318.907975 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -318.907975 (E_RNA) where: Base-Base interactions energy: -177.562 where: short stacking energy: -91.808 Base-Backbone interact. energy: -0.584 local terms energy: -140.761712 where: bonds (distance) C4'-P energy: -38.926 bonds (distance) P-C4' energy: -37.944 flat angles C4'-P-C4' energy: -38.002 flat angles P-C4'-P energy: -16.155 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: 10, replica: 10 ===================================== Write number: 479 Temperature: 1.350000 Total energy: -193.260464 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -193.260464 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -193.260464 (E_RNA) where: Base-Base interactions energy: -73.305 where: short stacking energy: -69.182 Base-Backbone interact. energy: -0.568 local terms energy: -119.387743 where: bonds (distance) C4'-P energy: -36.918 bonds (distance) P-C4' energy: -40.035 flat angles C4'-P-C4' energy: -28.416 flat angles P-C4'-P energy: -15.022 tors. eta vs tors. theta energy: 1.003 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: 1, replica: 7 ===================================== Write number: 480 Temperature: 0.900000 Total energy: -692.174837 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -692.174837 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -692.174837 (E_RNA) where: Base-Base interactions energy: -455.408 where: short stacking energy: -203.264 Base-Backbone interact. energy: -0.382 local terms energy: -236.385291 where: bonds (distance) C4'-P energy: -45.567 bonds (distance) P-C4' energy: -46.613 flat angles C4'-P-C4' energy: -46.452 flat angles P-C4'-P energy: -32.361 tors. eta vs tors. theta energy: -65.392 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 480 Temperature: 0.950000 Total energy: -682.188657 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -682.188657 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -682.188657 (E_RNA) where: Base-Base interactions energy: -471.426 where: short stacking energy: -196.491 Base-Backbone interact. energy: 2.252 local terms energy: -213.014589 where: bonds (distance) C4'-P energy: -34.345 bonds (distance) P-C4' energy: -39.210 flat angles C4'-P-C4' energy: -43.508 flat angles P-C4'-P energy: -39.232 tors. eta vs tors. theta energy: -56.721 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: 4 ===================================== Write number: 480 Temperature: 1.000000 Total energy: -655.079509 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -655.079509 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -655.079509 (E_RNA) where: Base-Base interactions energy: -452.138 where: short stacking energy: -183.732 Base-Backbone interact. energy: -0.740 local terms energy: -202.201262 where: bonds (distance) C4'-P energy: -40.734 bonds (distance) P-C4' energy: -39.757 flat angles C4'-P-C4' energy: -40.384 flat angles P-C4'-P energy: -31.512 tors. eta vs tors. theta energy: -49.814 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 480 Temperature: 1.050000 Total energy: -625.308152 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -625.308152 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -625.308152 (E_RNA) where: Base-Base interactions energy: -401.421 where: short stacking energy: -187.817 Base-Backbone interact. energy: -0.645 local terms energy: -223.242480 where: bonds (distance) C4'-P energy: -42.708 bonds (distance) P-C4' energy: -42.890 flat angles C4'-P-C4' energy: -42.584 flat angles P-C4'-P energy: -33.304 tors. eta vs tors. theta energy: -61.757 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 480 Temperature: 1.100000 Total energy: -615.311331 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -615.311331 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -615.311331 (E_RNA) where: Base-Base interactions energy: -428.100 where: short stacking energy: -173.244 Base-Backbone interact. energy: -1.859 local terms energy: -185.352279 where: bonds (distance) C4'-P energy: -32.758 bonds (distance) P-C4' energy: -40.325 flat angles C4'-P-C4' energy: -38.558 flat angles P-C4'-P energy: -22.022 tors. eta vs tors. theta energy: -51.689 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 480 Temperature: 1.150000 Total energy: -546.101326 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.101326 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.101326 (E_RNA) where: Base-Base interactions energy: -369.007 where: short stacking energy: -160.224 Base-Backbone interact. energy: -1.739 local terms energy: -175.355412 where: bonds (distance) C4'-P energy: -37.396 bonds (distance) P-C4' energy: -39.188 flat angles C4'-P-C4' energy: -41.012 flat angles P-C4'-P energy: -15.812 tors. eta vs tors. theta energy: -41.948 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 480 Temperature: 1.200000 Total energy: -433.985975 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -433.985975 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -433.985975 (E_RNA) where: Base-Base interactions energy: -282.969 where: short stacking energy: -117.737 Base-Backbone interact. energy: -0.720 local terms energy: -150.297736 where: bonds (distance) C4'-P energy: -29.497 bonds (distance) P-C4' energy: -36.100 flat angles C4'-P-C4' energy: -31.145 flat angles P-C4'-P energy: -29.113 tors. eta vs tors. theta energy: -24.442 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: 480 Temperature: 1.250000 Total energy: -452.190477 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -452.190477 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -452.190477 (E_RNA) where: Base-Base interactions energy: -295.523 where: short stacking energy: -136.581 Base-Backbone interact. energy: -0.342 local terms energy: -156.325534 where: bonds (distance) C4'-P energy: -30.042 bonds (distance) P-C4' energy: -27.760 flat angles C4'-P-C4' energy: -37.008 flat angles P-C4'-P energy: -27.218 tors. eta vs tors. theta energy: -34.297 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: 9, replica: 5 ===================================== Write number: 480 Temperature: 1.300000 Total energy: -325.974345 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -325.974345 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -325.974345 (E_RNA) where: Base-Base interactions energy: -205.641 where: short stacking energy: -109.133 Base-Backbone interact. energy: 0.138 local terms energy: -120.471071 where: bonds (distance) C4'-P energy: -30.346 bonds (distance) P-C4' energy: -19.559 flat angles C4'-P-C4' energy: -37.463 flat angles P-C4'-P energy: -15.593 tors. eta vs tors. theta energy: -17.510 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 480 Temperature: 1.350000 Total energy: -174.914504 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -174.914504 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -174.914504 (E_RNA) where: Base-Base interactions energy: -63.733 where: short stacking energy: -43.265 Base-Backbone interact. energy: 0.990 local terms energy: -112.171636 where: bonds (distance) C4'-P energy: -27.982 bonds (distance) P-C4' energy: -30.022 flat angles C4'-P-C4' energy: -31.350 flat angles P-C4'-P energy: -25.230 tors. eta vs tors. theta energy: 2.413 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 481 Temperature: 0.900000 Total energy: -692.321792 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -692.321792 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -692.321792 (E_RNA) where: Base-Base interactions energy: -469.539 where: short stacking energy: -204.773 Base-Backbone interact. energy: -0.380 local terms energy: -222.403061 where: bonds (distance) C4'-P energy: -43.729 bonds (distance) P-C4' energy: -39.971 flat angles C4'-P-C4' energy: -43.141 flat angles P-C4'-P energy: -32.461 tors. eta vs tors. theta energy: -63.101 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: 2, replica: 3 ===================================== Write number: 481 Temperature: 0.950000 Total energy: -689.583415 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -689.583415 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -689.583415 (E_RNA) where: Base-Base interactions energy: -461.357 where: short stacking energy: -193.051 Base-Backbone interact. energy: -0.415 local terms energy: -227.811199 where: bonds (distance) C4'-P energy: -37.817 bonds (distance) P-C4' energy: -46.196 flat angles C4'-P-C4' energy: -50.845 flat angles P-C4'-P energy: -34.373 tors. eta vs tors. theta energy: -58.581 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: 3, replica: 4 ===================================== Write number: 481 Temperature: 1.000000 Total energy: -661.501297 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -661.501297 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -661.501297 (E_RNA) where: Base-Base interactions energy: -451.959 where: short stacking energy: -176.807 Base-Backbone interact. energy: -2.172 local terms energy: -207.369803 where: bonds (distance) C4'-P energy: -37.337 bonds (distance) P-C4' energy: -40.213 flat angles C4'-P-C4' energy: -46.291 flat angles P-C4'-P energy: -27.783 tors. eta vs tors. theta energy: -55.746 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: 481 Temperature: 1.050000 Total energy: -634.581670 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -634.581670 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -634.581670 (E_RNA) where: Base-Base interactions energy: -424.005 where: short stacking energy: -174.818 Base-Backbone interact. energy: -0.740 local terms energy: -209.836293 where: bonds (distance) C4'-P energy: -39.167 bonds (distance) P-C4' energy: -42.615 flat angles C4'-P-C4' energy: -45.877 flat angles P-C4'-P energy: -29.845 tors. eta vs tors. theta energy: -52.331 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 481 Temperature: 1.100000 Total energy: -589.525597 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.525597 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.525597 (E_RNA) where: Base-Base interactions energy: -405.958 where: short stacking energy: -177.539 Base-Backbone interact. energy: 0.198 local terms energy: -183.765607 where: bonds (distance) C4'-P energy: -39.918 bonds (distance) P-C4' energy: -29.285 flat angles C4'-P-C4' energy: -33.439 flat angles P-C4'-P energy: -27.955 tors. eta vs tors. theta energy: -53.169 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 481 Temperature: 1.150000 Total energy: -506.880187 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -506.880187 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.880187 (E_RNA) where: Base-Base interactions energy: -345.045 where: short stacking energy: -140.611 Base-Backbone interact. energy: -1.317 local terms energy: -160.518240 where: bonds (distance) C4'-P energy: -28.184 bonds (distance) P-C4' energy: -41.149 flat angles C4'-P-C4' energy: -34.665 flat angles P-C4'-P energy: -23.239 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: 7, replica: 1 ===================================== Write number: 481 Temperature: 1.200000 Total energy: -409.924763 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -409.924763 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -409.924763 (E_RNA) where: Base-Base interactions energy: -260.652 where: short stacking energy: -120.117 Base-Backbone interact. energy: -0.964 local terms energy: -148.309452 where: bonds (distance) C4'-P energy: -35.991 bonds (distance) P-C4' energy: -23.402 flat angles C4'-P-C4' energy: -30.760 flat angles P-C4'-P energy: -30.129 tors. eta vs tors. theta energy: -28.028 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 481 Temperature: 1.250000 Total energy: -417.960897 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -417.960897 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -417.960897 (E_RNA) where: Base-Base interactions energy: -255.393 where: short stacking energy: -134.671 Base-Backbone interact. energy: -0.967 local terms energy: -161.600357 where: bonds (distance) C4'-P energy: -28.262 bonds (distance) P-C4' energy: -41.547 flat angles C4'-P-C4' energy: -32.563 flat angles P-C4'-P energy: -20.612 tors. eta vs tors. theta energy: -38.617 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 481 Temperature: 1.300000 Total energy: -302.621753 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -302.621753 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -302.621753 (E_RNA) where: Base-Base interactions energy: -164.695 where: short stacking energy: -76.049 Base-Backbone interact. energy: -0.917 local terms energy: -137.009789 where: bonds (distance) C4'-P energy: -33.572 bonds (distance) P-C4' energy: -29.034 flat angles C4'-P-C4' energy: -35.838 flat angles P-C4'-P energy: -19.756 tors. eta vs tors. theta energy: -18.810 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: 10, replica: 10 ===================================== Write number: 481 Temperature: 1.350000 Total energy: -185.018319 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -185.018319 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -185.018319 (E_RNA) where: Base-Base interactions energy: -75.711 where: short stacking energy: -45.780 Base-Backbone interact. energy: 0.308 local terms energy: -109.615405 where: bonds (distance) C4'-P energy: -32.927 bonds (distance) P-C4' energy: -37.616 flat angles C4'-P-C4' energy: -26.871 flat angles P-C4'-P energy: -18.557 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: 1, replica: 7 ===================================== Write number: 482 Temperature: 0.900000 Total energy: -698.933975 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -698.933975 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -698.933975 (E_RNA) where: Base-Base interactions energy: -485.870 where: short stacking energy: -219.336 Base-Backbone interact. energy: -0.981 local terms energy: -212.083137 where: bonds (distance) C4'-P energy: -35.702 bonds (distance) P-C4' energy: -32.233 flat angles C4'-P-C4' energy: -47.629 flat angles P-C4'-P energy: -32.285 tors. eta vs tors. theta energy: -64.235 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 482 Temperature: 0.950000 Total energy: -679.335595 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -679.335595 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -679.335595 (E_RNA) where: Base-Base interactions energy: -475.767 where: short stacking energy: -192.854 Base-Backbone interact. energy: -0.380 local terms energy: -203.188725 where: bonds (distance) C4'-P energy: -31.770 bonds (distance) P-C4' energy: -40.433 flat angles C4'-P-C4' energy: -47.278 flat angles P-C4'-P energy: -27.945 tors. eta vs tors. theta energy: -55.764 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: 3, replica: 9 ===================================== Write number: 482 Temperature: 1.000000 Total energy: -637.360847 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -637.360847 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -637.360847 (E_RNA) where: Base-Base interactions energy: -438.951 where: short stacking energy: -190.296 Base-Backbone interact. energy: -0.693 local terms energy: -197.716755 where: bonds (distance) C4'-P energy: -31.558 bonds (distance) P-C4' energy: -37.258 flat angles C4'-P-C4' energy: -44.440 flat angles P-C4'-P energy: -35.406 tors. eta vs tors. theta energy: -49.055 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 482 Temperature: 1.050000 Total energy: -638.004315 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -638.004315 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -638.004315 (E_RNA) where: Base-Base interactions energy: -419.087 where: short stacking energy: -177.776 Base-Backbone interact. energy: -2.383 local terms energy: -216.534904 where: bonds (distance) C4'-P energy: -42.188 bonds (distance) P-C4' energy: -40.595 flat angles C4'-P-C4' energy: -48.616 flat angles P-C4'-P energy: -32.738 tors. eta vs tors. theta energy: -52.398 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 482 Temperature: 1.100000 Total energy: -587.296270 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.296270 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.296270 (E_RNA) where: Base-Base interactions energy: -386.913 where: short stacking energy: -182.225 Base-Backbone interact. energy: -0.625 local terms energy: -199.758488 where: bonds (distance) C4'-P energy: -37.226 bonds (distance) P-C4' energy: -40.340 flat angles C4'-P-C4' energy: -41.096 flat angles P-C4'-P energy: -20.588 tors. eta vs tors. theta energy: -60.508 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: 6 ===================================== Write number: 482 Temperature: 1.150000 Total energy: -532.883637 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.883637 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.883637 (E_RNA) where: Base-Base interactions energy: -354.972 where: short stacking energy: -150.275 Base-Backbone interact. energy: -0.226 local terms energy: -177.685626 where: bonds (distance) C4'-P energy: -34.921 bonds (distance) P-C4' energy: -41.119 flat angles C4'-P-C4' energy: -41.481 flat angles P-C4'-P energy: -21.136 tors. eta vs tors. theta energy: -39.029 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 482 Temperature: 1.200000 Total energy: -424.778788 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -424.778788 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -424.778788 (E_RNA) where: Base-Base interactions energy: -262.977 where: short stacking energy: -120.395 Base-Backbone interact. energy: 1.582 local terms energy: -163.384027 where: bonds (distance) C4'-P energy: -36.807 bonds (distance) P-C4' energy: -31.383 flat angles C4'-P-C4' energy: -33.854 flat angles P-C4'-P energy: -26.350 tors. eta vs tors. theta energy: -34.991 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: 482 Temperature: 1.250000 Total energy: -434.703042 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -434.703042 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -434.703042 (E_RNA) where: Base-Base interactions energy: -267.367 where: short stacking energy: -131.581 Base-Backbone interact. energy: -1.237 local terms energy: -166.099203 where: bonds (distance) C4'-P energy: -25.382 bonds (distance) P-C4' energy: -43.117 flat angles C4'-P-C4' energy: -47.823 flat angles P-C4'-P energy: -15.085 tors. eta vs tors. theta energy: -34.692 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: 5 ===================================== Write number: 482 Temperature: 1.300000 Total energy: -306.724452 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -306.724452 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -306.724452 (E_RNA) where: Base-Base interactions energy: -164.265 where: short stacking energy: -87.487 Base-Backbone interact. energy: 1.355 local terms energy: -143.813947 where: bonds (distance) C4'-P energy: -40.757 bonds (distance) P-C4' energy: -33.186 flat angles C4'-P-C4' energy: -36.673 flat angles P-C4'-P energy: -23.034 tors. eta vs tors. theta energy: -10.163 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: 10, replica: 10 ===================================== Write number: 482 Temperature: 1.350000 Total energy: -192.868991 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -192.868991 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -192.868991 (E_RNA) where: Base-Base interactions energy: -70.617 where: short stacking energy: -39.731 Base-Backbone interact. energy: 3.442 local terms energy: -125.693987 where: bonds (distance) C4'-P energy: -33.243 bonds (distance) P-C4' energy: -39.299 flat angles C4'-P-C4' energy: -36.691 flat angles P-C4'-P energy: -23.615 tors. eta vs tors. theta energy: 7.155 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 483 Temperature: 0.900000 Total energy: -709.064518 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -709.064518 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -709.064518 (E_RNA) where: Base-Base interactions energy: -484.046 where: short stacking energy: -207.676 Base-Backbone interact. energy: -0.491 local terms energy: -224.527863 where: bonds (distance) C4'-P energy: -38.475 bonds (distance) P-C4' energy: -36.379 flat angles C4'-P-C4' energy: -47.949 flat angles P-C4'-P energy: -32.261 tors. eta vs tors. theta energy: -69.465 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 483 Temperature: 0.950000 Total energy: -673.255305 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -673.255305 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -673.255305 (E_RNA) where: Base-Base interactions energy: -466.831 where: short stacking energy: -178.440 Base-Backbone interact. energy: -2.002 local terms energy: -204.421342 where: bonds (distance) C4'-P energy: -42.338 bonds (distance) P-C4' energy: -47.333 flat angles C4'-P-C4' energy: -39.293 flat angles P-C4'-P energy: -21.417 tors. eta vs tors. theta energy: -54.041 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: 9 ===================================== Write number: 483 Temperature: 1.000000 Total energy: -645.066021 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -645.066021 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -645.066021 (E_RNA) where: Base-Base interactions energy: -443.997 where: short stacking energy: -169.397 Base-Backbone interact. energy: -0.974 local terms energy: -200.095604 where: bonds (distance) C4'-P energy: -41.323 bonds (distance) P-C4' energy: -39.007 flat angles C4'-P-C4' energy: -41.342 flat angles P-C4'-P energy: -32.402 tors. eta vs tors. theta energy: -46.021 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: 4 ===================================== Write number: 483 Temperature: 1.050000 Total energy: -646.259969 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -646.259969 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -646.259969 (E_RNA) where: Base-Base interactions energy: -451.834 where: short stacking energy: -177.715 Base-Backbone interact. energy: -0.470 local terms energy: -193.956556 where: bonds (distance) C4'-P energy: -38.989 bonds (distance) P-C4' energy: -37.644 flat angles C4'-P-C4' energy: -38.491 flat angles P-C4'-P energy: -24.790 tors. eta vs tors. theta energy: -54.043 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 483 Temperature: 1.100000 Total energy: -586.617103 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.617103 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.617103 (E_RNA) where: Base-Base interactions energy: -380.241 where: short stacking energy: -170.879 Base-Backbone interact. energy: -0.455 local terms energy: -205.921879 where: bonds (distance) C4'-P energy: -34.889 bonds (distance) P-C4' energy: -35.853 flat angles C4'-P-C4' energy: -42.828 flat angles P-C4'-P energy: -33.060 tors. eta vs tors. theta energy: -59.292 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: 6 ===================================== Write number: 483 Temperature: 1.150000 Total energy: -530.677416 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.677416 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.677416 (E_RNA) where: Base-Base interactions energy: -339.119 where: short stacking energy: -144.824 Base-Backbone interact. energy: -0.289 local terms energy: -191.269576 where: bonds (distance) C4'-P energy: -43.265 bonds (distance) P-C4' energy: -40.865 flat angles C4'-P-C4' energy: -36.317 flat angles P-C4'-P energy: -29.440 tors. eta vs tors. theta energy: -41.382 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: 8 ===================================== Write number: 483 Temperature: 1.200000 Total energy: -439.997749 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -439.997749 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -439.997749 (E_RNA) where: Base-Base interactions energy: -298.468 where: short stacking energy: -121.616 Base-Backbone interact. energy: -0.249 local terms energy: -141.280640 where: bonds (distance) C4'-P energy: -29.885 bonds (distance) P-C4' energy: -33.418 flat angles C4'-P-C4' energy: -36.085 flat angles P-C4'-P energy: -14.648 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: 8, replica: 1 ===================================== Write number: 483 Temperature: 1.250000 Total energy: -396.323959 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -396.323959 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -396.323959 (E_RNA) where: Base-Base interactions energy: -247.252 where: short stacking energy: -117.875 Base-Backbone interact. energy: -2.072 local terms energy: -147.000056 where: bonds (distance) C4'-P energy: -40.143 bonds (distance) P-C4' energy: -35.288 flat angles C4'-P-C4' energy: -34.292 flat angles P-C4'-P energy: -18.193 tors. eta vs tors. theta energy: -19.085 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 483 Temperature: 1.300000 Total energy: -314.323525 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -314.323525 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -314.323525 (E_RNA) where: Base-Base interactions energy: -176.047 where: short stacking energy: -103.273 Base-Backbone interact. energy: -0.494 local terms energy: -137.781785 where: bonds (distance) C4'-P energy: -33.636 bonds (distance) P-C4' energy: -30.086 flat angles C4'-P-C4' energy: -36.443 flat angles P-C4'-P energy: -21.436 tors. eta vs tors. theta energy: -16.181 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 483 Temperature: 1.350000 Total energy: -170.128390 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -170.128390 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -170.128390 (E_RNA) where: Base-Base interactions energy: -61.692 where: short stacking energy: -53.250 Base-Backbone interact. energy: -1.406 local terms energy: -107.031189 where: bonds (distance) C4'-P energy: -24.348 bonds (distance) P-C4' energy: -38.874 flat angles C4'-P-C4' energy: -37.668 flat angles P-C4'-P energy: -13.796 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: 7 ===================================== Write number: 484 Temperature: 0.900000 Total energy: -704.482327 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -704.482327 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -704.482327 (E_RNA) where: Base-Base interactions energy: -483.505 where: short stacking energy: -201.797 Base-Backbone interact. energy: -0.343 local terms energy: -220.634114 where: bonds (distance) C4'-P energy: -44.883 bonds (distance) P-C4' energy: -31.126 flat angles C4'-P-C4' energy: -48.255 flat angles P-C4'-P energy: -32.050 tors. eta vs tors. theta energy: -64.320 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: 3 ===================================== Write number: 484 Temperature: 0.950000 Total energy: -685.515352 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -685.515352 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -685.515352 (E_RNA) where: Base-Base interactions energy: -474.626 where: short stacking energy: -197.242 Base-Backbone interact. energy: -1.024 local terms energy: -209.865574 where: bonds (distance) C4'-P energy: -42.899 bonds (distance) P-C4' energy: -37.884 flat angles C4'-P-C4' energy: -40.393 flat angles P-C4'-P energy: -31.562 tors. eta vs tors. theta energy: -57.129 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 484 Temperature: 1.000000 Total energy: -663.159943 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -663.159943 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -663.159943 (E_RNA) where: Base-Base interactions energy: -449.259 where: short stacking energy: -178.029 Base-Backbone interact. energy: -2.028 local terms energy: -211.872732 where: bonds (distance) C4'-P energy: -42.250 bonds (distance) P-C4' energy: -42.611 flat angles C4'-P-C4' energy: -47.338 flat angles P-C4'-P energy: -27.062 tors. eta vs tors. theta energy: -52.611 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: 4, replica: 9 ===================================== Write number: 484 Temperature: 1.050000 Total energy: -624.719875 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -624.719875 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -624.719875 (E_RNA) where: Base-Base interactions energy: -424.886 where: short stacking energy: -172.416 Base-Backbone interact. energy: -0.388 local terms energy: -199.445832 where: bonds (distance) C4'-P energy: -42.634 bonds (distance) P-C4' energy: -40.047 flat angles C4'-P-C4' energy: -40.760 flat angles P-C4'-P energy: -28.972 tors. eta vs tors. theta energy: -47.032 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: 2 ===================================== Write number: 484 Temperature: 1.100000 Total energy: -602.790857 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.790857 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.790857 (E_RNA) where: Base-Base interactions energy: -399.069 where: short stacking energy: -174.762 Base-Backbone interact. energy: -0.241 local terms energy: -203.480898 where: bonds (distance) C4'-P energy: -35.633 bonds (distance) P-C4' energy: -42.465 flat angles C4'-P-C4' energy: -35.043 flat angles P-C4'-P energy: -31.192 tors. eta vs tors. theta energy: -59.148 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: 6 ===================================== Write number: 484 Temperature: 1.150000 Total energy: -563.603960 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.603960 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.603960 (E_RNA) where: Base-Base interactions energy: -384.862 where: short stacking energy: -165.832 Base-Backbone interact. energy: 0.073 local terms energy: -178.814419 where: bonds (distance) C4'-P energy: -39.959 bonds (distance) P-C4' energy: -29.740 flat angles C4'-P-C4' energy: -43.604 flat angles P-C4'-P energy: -25.454 tors. eta vs tors. theta energy: -40.058 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: 1 ===================================== Write number: 484 Temperature: 1.200000 Total energy: -395.320626 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -395.320626 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -395.320626 (E_RNA) where: Base-Base interactions energy: -259.118 where: short stacking energy: -125.866 Base-Backbone interact. energy: -1.154 local terms energy: -135.049034 where: bonds (distance) C4'-P energy: -26.369 bonds (distance) P-C4' energy: -30.971 flat angles C4'-P-C4' energy: -35.305 flat angles P-C4'-P energy: -22.097 tors. eta vs tors. theta energy: -20.307 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 484 Temperature: 1.250000 Total energy: -397.219965 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -397.219965 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -397.219965 (E_RNA) where: Base-Base interactions energy: -243.186 where: short stacking energy: -112.508 Base-Backbone interact. energy: -0.806 local terms energy: -153.227975 where: bonds (distance) C4'-P energy: -37.808 bonds (distance) P-C4' energy: -43.404 flat angles C4'-P-C4' energy: -32.332 flat angles P-C4'-P energy: -20.154 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: 9, replica: 5 ===================================== Write number: 484 Temperature: 1.300000 Total energy: -266.495683 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -266.495683 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -266.495683 (E_RNA) where: Base-Base interactions energy: -144.012 where: short stacking energy: -73.875 Base-Backbone interact. energy: -0.166 local terms energy: -122.317590 where: bonds (distance) C4'-P energy: -35.627 bonds (distance) P-C4' energy: -34.422 flat angles C4'-P-C4' energy: -23.394 flat angles P-C4'-P energy: -24.967 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: 10, replica: 10 ===================================== Write number: 484 Temperature: 1.350000 Total energy: -191.475518 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -191.475518 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -191.475518 (E_RNA) where: Base-Base interactions energy: -81.478 where: short stacking energy: -62.009 Base-Backbone interact. energy: 1.743 local terms energy: -111.740517 where: bonds (distance) C4'-P energy: -24.427 bonds (distance) P-C4' energy: -32.321 flat angles C4'-P-C4' energy: -42.622 flat angles P-C4'-P energy: -7.202 tors. eta vs tors. theta energy: -5.169 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 485 Temperature: 0.900000 Total energy: -700.471646 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -700.471646 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -700.471646 (E_RNA) where: Base-Base interactions energy: -481.779 where: short stacking energy: -204.929 Base-Backbone interact. energy: -0.186 local terms energy: -218.507158 where: bonds (distance) C4'-P energy: -32.689 bonds (distance) P-C4' energy: -38.979 flat angles C4'-P-C4' energy: -48.147 flat angles P-C4'-P energy: -33.022 tors. eta vs tors. theta energy: -65.670 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: 3 ===================================== Write number: 485 Temperature: 0.950000 Total energy: -674.369052 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -674.369052 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -674.369052 (E_RNA) where: Base-Base interactions energy: -465.053 where: short stacking energy: -183.301 Base-Backbone interact. energy: 1.456 local terms energy: -210.772286 where: bonds (distance) C4'-P energy: -41.366 bonds (distance) P-C4' energy: -41.872 flat angles C4'-P-C4' energy: -40.722 flat angles P-C4'-P energy: -29.182 tors. eta vs tors. theta energy: -57.631 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: 4 ===================================== Write number: 485 Temperature: 1.000000 Total energy: -657.634305 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -657.634305 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -657.634305 (E_RNA) where: Base-Base interactions energy: -453.318 where: short stacking energy: -181.815 Base-Backbone interact. energy: -1.853 local terms energy: -202.463152 where: bonds (distance) C4'-P energy: -39.239 bonds (distance) P-C4' energy: -37.936 flat angles C4'-P-C4' energy: -37.332 flat angles P-C4'-P energy: -34.279 tors. eta vs tors. theta energy: -53.678 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: 2 ===================================== Write number: 485 Temperature: 1.050000 Total energy: -620.915467 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -620.915467 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -620.915467 (E_RNA) where: Base-Base interactions energy: -407.592 where: short stacking energy: -186.552 Base-Backbone interact. energy: -0.846 local terms energy: -212.477120 where: bonds (distance) C4'-P energy: -28.324 bonds (distance) P-C4' energy: -41.130 flat angles C4'-P-C4' energy: -45.763 flat angles P-C4'-P energy: -32.358 tors. eta vs tors. theta energy: -64.902 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: 5, replica: 9 ===================================== Write number: 485 Temperature: 1.100000 Total energy: -614.966156 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -614.966156 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -614.966156 (E_RNA) where: Base-Base interactions energy: -425.477 where: short stacking energy: -168.799 Base-Backbone interact. energy: 0.159 local terms energy: -189.648287 where: bonds (distance) C4'-P energy: -35.611 bonds (distance) P-C4' energy: -40.245 flat angles C4'-P-C4' energy: -41.750 flat angles P-C4'-P energy: -25.009 tors. eta vs tors. theta energy: -47.034 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: 6 ===================================== Write number: 485 Temperature: 1.150000 Total energy: -578.429907 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.429907 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.429907 (E_RNA) where: Base-Base interactions energy: -391.194 where: short stacking energy: -161.440 Base-Backbone interact. energy: -0.187 local terms energy: -187.048750 where: bonds (distance) C4'-P energy: -37.982 bonds (distance) P-C4' energy: -43.259 flat angles C4'-P-C4' energy: -35.244 flat angles P-C4'-P energy: -29.744 tors. eta vs tors. theta energy: -40.820 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 485 Temperature: 1.200000 Total energy: -400.482404 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -400.482404 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -400.482404 (E_RNA) where: Base-Base interactions energy: -249.312 where: short stacking energy: -97.948 Base-Backbone interact. energy: -1.176 local terms energy: -149.994443 where: bonds (distance) C4'-P energy: -35.160 bonds (distance) P-C4' energy: -34.908 flat angles C4'-P-C4' energy: -41.459 flat angles P-C4'-P energy: -18.631 tors. eta vs tors. theta energy: -19.836 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: 8 ===================================== Write number: 485 Temperature: 1.250000 Total energy: -395.455190 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -395.455190 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -395.455190 (E_RNA) where: Base-Base interactions energy: -237.105 where: short stacking energy: -93.350 Base-Backbone interact. energy: -0.770 local terms energy: -157.580258 where: bonds (distance) C4'-P energy: -31.764 bonds (distance) P-C4' energy: -41.438 flat angles C4'-P-C4' energy: -41.135 flat angles P-C4'-P energy: -23.747 tors. eta vs tors. theta energy: -19.496 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: 5 ===================================== Write number: 485 Temperature: 1.300000 Total energy: -279.429737 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -279.429737 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -279.429737 (E_RNA) where: Base-Base interactions energy: -153.122 where: short stacking energy: -76.541 Base-Backbone interact. energy: 1.216 local terms energy: -127.523712 where: bonds (distance) C4'-P energy: -41.333 bonds (distance) P-C4' energy: -32.195 flat angles C4'-P-C4' energy: -28.115 flat angles P-C4'-P energy: -20.566 tors. eta vs tors. theta energy: -5.315 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 485 Temperature: 1.350000 Total energy: -180.517459 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -180.517459 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -180.517459 (E_RNA) where: Base-Base interactions energy: -55.043 where: short stacking energy: -52.790 Base-Backbone interact. energy: -0.813 local terms energy: -124.661305 where: bonds (distance) C4'-P energy: -27.631 bonds (distance) P-C4' energy: -47.709 flat angles C4'-P-C4' energy: -30.199 flat angles P-C4'-P energy: -19.287 tors. eta vs tors. theta energy: 0.165 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: 7 ===================================== Write number: 486 Temperature: 0.900000 Total energy: -707.323732 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -707.323732 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -707.323732 (E_RNA) where: Base-Base interactions energy: -478.934 where: short stacking energy: -198.908 Base-Backbone interact. energy: -0.119 local terms energy: -228.270688 where: bonds (distance) C4'-P energy: -48.682 bonds (distance) P-C4' energy: -33.681 flat angles C4'-P-C4' energy: -48.665 flat angles P-C4'-P energy: -30.985 tors. eta vs tors. theta energy: -66.257 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 486 Temperature: 0.950000 Total energy: -677.902908 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -677.902908 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -677.902908 (E_RNA) where: Base-Base interactions energy: -473.049 where: short stacking energy: -178.757 Base-Backbone interact. energy: 0.999 local terms energy: -205.853435 where: bonds (distance) C4'-P energy: -39.860 bonds (distance) P-C4' energy: -35.340 flat angles C4'-P-C4' energy: -43.620 flat angles P-C4'-P energy: -30.990 tors. eta vs tors. theta energy: -56.044 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: 4 ===================================== Write number: 486 Temperature: 1.000000 Total energy: -685.162102 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -685.162102 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -685.162102 (E_RNA) where: Base-Base interactions energy: -464.633 where: short stacking energy: -204.370 Base-Backbone interact. energy: -1.041 local terms energy: -219.487444 where: bonds (distance) C4'-P energy: -33.280 bonds (distance) P-C4' energy: -37.496 flat angles C4'-P-C4' energy: -48.132 flat angles P-C4'-P energy: -34.345 tors. eta vs tors. theta energy: -66.235 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 486 Temperature: 1.050000 Total energy: -594.987318 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.987318 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.987318 (E_RNA) where: Base-Base interactions energy: -400.709 where: short stacking energy: -182.146 Base-Backbone interact. energy: 1.083 local terms energy: -195.361888 where: bonds (distance) C4'-P energy: -33.394 bonds (distance) P-C4' energy: -37.944 flat angles C4'-P-C4' energy: -32.431 flat angles P-C4'-P energy: -33.432 tors. eta vs tors. theta energy: -58.161 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 486 Temperature: 1.100000 Total energy: -636.675687 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -636.675687 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -636.675687 (E_RNA) where: Base-Base interactions energy: -450.905 where: short stacking energy: -176.771 Base-Backbone interact. energy: -0.473 local terms energy: -185.298128 where: bonds (distance) C4'-P energy: -34.368 bonds (distance) P-C4' energy: -35.992 flat angles C4'-P-C4' energy: -37.165 flat angles P-C4'-P energy: -29.192 tors. eta vs tors. theta energy: -48.582 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: 6 ===================================== Write number: 486 Temperature: 1.150000 Total energy: -558.538016 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.538016 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.538016 (E_RNA) where: Base-Base interactions energy: -373.502 where: short stacking energy: -157.506 Base-Backbone interact. energy: -1.224 local terms energy: -183.812268 where: bonds (distance) C4'-P energy: -37.793 bonds (distance) P-C4' energy: -28.388 flat angles C4'-P-C4' energy: -45.529 flat angles P-C4'-P energy: -30.468 tors. eta vs tors. theta energy: -41.634 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: 8 ===================================== Write number: 486 Temperature: 1.200000 Total energy: -417.916625 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -417.916625 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -417.916625 (E_RNA) where: Base-Base interactions energy: -274.661 where: short stacking energy: -127.151 Base-Backbone interact. energy: 6.329 local terms energy: -149.584897 where: bonds (distance) C4'-P energy: -32.422 bonds (distance) P-C4' energy: -38.221 flat angles C4'-P-C4' energy: -34.775 flat angles P-C4'-P energy: -16.054 tors. eta vs tors. theta energy: -28.112 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 486 Temperature: 1.250000 Total energy: -429.492584 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -429.492584 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -429.492584 (E_RNA) where: Base-Base interactions energy: -270.501 where: short stacking energy: -128.611 Base-Backbone interact. energy: -0.544 local terms energy: -158.447397 where: bonds (distance) C4'-P energy: -28.183 bonds (distance) P-C4' energy: -34.578 flat angles C4'-P-C4' energy: -37.253 flat angles P-C4'-P energy: -31.574 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: 9, replica: 5 ===================================== Write number: 486 Temperature: 1.300000 Total energy: -288.381579 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -288.381579 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -288.381579 (E_RNA) where: Base-Base interactions energy: -165.994 where: short stacking energy: -84.291 Base-Backbone interact. energy: -0.541 local terms energy: -121.846609 where: bonds (distance) C4'-P energy: -33.047 bonds (distance) P-C4' energy: -28.679 flat angles C4'-P-C4' energy: -34.442 flat angles P-C4'-P energy: -15.194 tors. eta vs tors. theta energy: -10.485 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: 10 ===================================== Write number: 486 Temperature: 1.350000 Total energy: -184.504343 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -184.504343 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -184.504343 (E_RNA) where: Base-Base interactions energy: -64.670 where: short stacking energy: -59.319 Base-Backbone interact. energy: -1.099 local terms energy: -118.735271 where: bonds (distance) C4'-P energy: -24.289 bonds (distance) P-C4' energy: -39.350 flat angles C4'-P-C4' energy: -26.634 flat angles P-C4'-P energy: -27.817 tors. eta vs tors. theta energy: -0.645 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 487 Temperature: 0.900000 Total energy: -701.697737 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -701.697737 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -701.697737 (E_RNA) where: Base-Base interactions energy: -472.778 where: short stacking energy: -204.463 Base-Backbone interact. energy: -0.337 local terms energy: -228.582742 where: bonds (distance) C4'-P energy: -44.386 bonds (distance) P-C4' energy: -40.956 flat angles C4'-P-C4' energy: -49.599 flat angles P-C4'-P energy: -32.580 tors. eta vs tors. theta energy: -61.061 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 487 Temperature: 0.950000 Total energy: -682.851747 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -682.851747 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -682.851747 (E_RNA) where: Base-Base interactions energy: -471.632 where: short stacking energy: -209.866 Base-Backbone interact. energy: -0.487 local terms energy: -210.733265 where: bonds (distance) C4'-P energy: -39.760 bonds (distance) P-C4' energy: -39.125 flat angles C4'-P-C4' energy: -41.475 flat angles P-C4'-P energy: -22.662 tors. eta vs tors. theta energy: -67.711 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: 3, replica: 3 ===================================== Write number: 487 Temperature: 1.000000 Total energy: -661.908313 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -661.908313 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -661.908313 (E_RNA) where: Base-Base interactions energy: -463.880 where: short stacking energy: -182.045 Base-Backbone interact. energy: -1.689 local terms energy: -196.339580 where: bonds (distance) C4'-P energy: -38.102 bonds (distance) P-C4' energy: -40.536 flat angles C4'-P-C4' energy: -39.902 flat angles P-C4'-P energy: -24.723 tors. eta vs tors. theta energy: -53.077 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 487 Temperature: 1.050000 Total energy: -634.570193 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -634.570193 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -634.570193 (E_RNA) where: Base-Base interactions energy: -448.594 where: short stacking energy: -183.624 Base-Backbone interact. energy: 0.328 local terms energy: -186.304410 where: bonds (distance) C4'-P energy: -30.958 bonds (distance) P-C4' energy: -38.618 flat angles C4'-P-C4' energy: -44.022 flat angles P-C4'-P energy: -24.961 tors. eta vs tors. theta energy: -47.745 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 487 Temperature: 1.100000 Total energy: -587.720125 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.720125 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.720125 (E_RNA) where: Base-Base interactions energy: -396.123 where: short stacking energy: -169.019 Base-Backbone interact. energy: 0.172 local terms energy: -191.769220 where: bonds (distance) C4'-P energy: -34.576 bonds (distance) P-C4' energy: -32.641 flat angles C4'-P-C4' energy: -37.937 flat angles P-C4'-P energy: -29.866 tors. eta vs tors. theta energy: -56.749 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: 6 ===================================== Write number: 487 Temperature: 1.150000 Total energy: -560.091839 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.091839 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.091839 (E_RNA) where: Base-Base interactions energy: -382.118 where: short stacking energy: -163.864 Base-Backbone interact. energy: -1.024 local terms energy: -176.950096 where: bonds (distance) C4'-P energy: -32.373 bonds (distance) P-C4' energy: -43.380 flat angles C4'-P-C4' energy: -39.475 flat angles P-C4'-P energy: -19.001 tors. eta vs tors. theta energy: -42.721 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: 8 ===================================== Write number: 487 Temperature: 1.200000 Total energy: -421.075719 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -421.075719 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -421.075719 (E_RNA) where: Base-Base interactions energy: -268.383 where: short stacking energy: -119.208 Base-Backbone interact. energy: -0.805 local terms energy: -151.888109 where: bonds (distance) C4'-P energy: -30.544 bonds (distance) P-C4' energy: -38.720 flat angles C4'-P-C4' energy: -36.238 flat angles P-C4'-P energy: -20.425 tors. eta vs tors. theta energy: -25.962 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 487 Temperature: 1.250000 Total energy: -440.573778 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -440.573778 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -440.573778 (E_RNA) where: Base-Base interactions energy: -284.418 where: short stacking energy: -130.873 Base-Backbone interact. energy: -0.847 local terms energy: -155.309213 where: bonds (distance) C4'-P energy: -29.462 bonds (distance) P-C4' energy: -32.711 flat angles C4'-P-C4' energy: -40.340 flat angles P-C4'-P energy: -23.317 tors. eta vs tors. theta energy: -29.479 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: 5 ===================================== Write number: 487 Temperature: 1.300000 Total energy: -301.949057 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -301.949057 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -301.949057 (E_RNA) where: Base-Base interactions energy: -177.069 where: short stacking energy: -92.630 Base-Backbone interact. energy: -0.288 local terms energy: -124.592171 where: bonds (distance) C4'-P energy: -37.186 bonds (distance) P-C4' energy: -26.424 flat angles C4'-P-C4' energy: -33.965 flat angles P-C4'-P energy: -16.836 tors. eta vs tors. theta energy: -10.181 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 487 Temperature: 1.350000 Total energy: -208.573868 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -208.573868 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -208.573868 (E_RNA) where: Base-Base interactions energy: -73.526 where: short stacking energy: -55.489 Base-Backbone interact. energy: -0.330 local terms energy: -134.717421 where: bonds (distance) C4'-P energy: -37.797 bonds (distance) P-C4' energy: -35.723 flat angles C4'-P-C4' energy: -36.200 flat angles P-C4'-P energy: -25.636 tors. eta vs tors. theta energy: 0.639 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: 1, replica: 4 ===================================== Write number: 488 Temperature: 0.900000 Total energy: -684.423568 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -684.423568 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -684.423568 (E_RNA) where: Base-Base interactions energy: -468.008 where: short stacking energy: -206.041 Base-Backbone interact. energy: -1.496 local terms energy: -214.920442 where: bonds (distance) C4'-P energy: -42.783 bonds (distance) P-C4' energy: -41.289 flat angles C4'-P-C4' energy: -40.969 flat angles P-C4'-P energy: -29.018 tors. eta vs tors. theta energy: -60.862 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: 7 ===================================== Write number: 488 Temperature: 0.950000 Total energy: -691.613248 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -691.613248 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -691.613248 (E_RNA) where: Base-Base interactions energy: -472.101 where: short stacking energy: -204.889 Base-Backbone interact. energy: -0.025 local terms energy: -219.486905 where: bonds (distance) C4'-P energy: -42.501 bonds (distance) P-C4' energy: -40.359 flat angles C4'-P-C4' energy: -44.872 flat angles P-C4'-P energy: -27.650 tors. eta vs tors. theta energy: -64.105 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 488 Temperature: 1.000000 Total energy: -653.031921 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -653.031921 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -653.031921 (E_RNA) where: Base-Base interactions energy: -455.884 where: short stacking energy: -188.950 Base-Backbone interact. energy: -0.630 local terms energy: -196.518210 where: bonds (distance) C4'-P energy: -35.587 bonds (distance) P-C4' energy: -36.522 flat angles C4'-P-C4' energy: -42.901 flat angles P-C4'-P energy: -24.750 tors. eta vs tors. theta energy: -56.758 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 488 Temperature: 1.050000 Total energy: -650.194925 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -650.194925 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -650.194925 (E_RNA) where: Base-Base interactions energy: -454.677 where: short stacking energy: -173.951 Base-Backbone interact. energy: -2.152 local terms energy: -193.366006 where: bonds (distance) C4'-P energy: -35.346 bonds (distance) P-C4' energy: -44.583 flat angles C4'-P-C4' energy: -38.762 flat angles P-C4'-P energy: -24.903 tors. eta vs tors. theta energy: -49.773 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: 5, replica: 6 ===================================== Write number: 488 Temperature: 1.100000 Total energy: -595.666177 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.666177 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.666177 (E_RNA) where: Base-Base interactions energy: -397.782 where: short stacking energy: -169.839 Base-Backbone interact. energy: -0.459 local terms energy: -197.424735 where: bonds (distance) C4'-P energy: -35.408 bonds (distance) P-C4' energy: -43.912 flat angles C4'-P-C4' energy: -39.351 flat angles P-C4'-P energy: -25.809 tors. eta vs tors. theta energy: -52.945 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: 6, replica: 2 ===================================== Write number: 488 Temperature: 1.150000 Total energy: -593.994847 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.994847 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.994847 (E_RNA) where: Base-Base interactions energy: -407.899 where: short stacking energy: -188.907 Base-Backbone interact. energy: 1.092 local terms energy: -187.188329 where: bonds (distance) C4'-P energy: -33.783 bonds (distance) P-C4' energy: -32.317 flat angles C4'-P-C4' energy: -40.855 flat angles P-C4'-P energy: -23.782 tors. eta vs tors. theta energy: -56.451 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 488 Temperature: 1.200000 Total energy: -455.050624 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -455.050624 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -455.050624 (E_RNA) where: Base-Base interactions energy: -285.962 where: short stacking energy: -130.412 Base-Backbone interact. energy: 3.774 local terms energy: -172.863287 where: bonds (distance) C4'-P energy: -43.232 bonds (distance) P-C4' energy: -36.542 flat angles C4'-P-C4' energy: -39.122 flat angles P-C4'-P energy: -21.733 tors. eta vs tors. theta energy: -32.235 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: 8, replica: 8 ===================================== Write number: 488 Temperature: 1.250000 Total energy: -412.547251 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -412.547251 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -412.547251 (E_RNA) where: Base-Base interactions energy: -276.313 where: short stacking energy: -125.828 Base-Backbone interact. energy: -0.585 local terms energy: -135.650045 where: bonds (distance) C4'-P energy: -31.714 bonds (distance) P-C4' energy: -33.479 flat angles C4'-P-C4' energy: -29.697 flat angles P-C4'-P energy: -18.761 tors. eta vs tors. theta energy: -21.998 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 488 Temperature: 1.300000 Total energy: -318.380814 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -318.380814 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -318.380814 (E_RNA) where: Base-Base interactions energy: -182.441 where: short stacking energy: -98.871 Base-Backbone interact. energy: 2.014 local terms energy: -137.953693 where: bonds (distance) C4'-P energy: -23.233 bonds (distance) P-C4' energy: -35.520 flat angles C4'-P-C4' energy: -42.064 flat angles P-C4'-P energy: -18.784 tors. eta vs tors. theta energy: -18.353 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 488 Temperature: 1.350000 Total energy: -184.290172 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -184.290172 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -184.290172 (E_RNA) where: Base-Base interactions energy: -61.412 where: short stacking energy: -50.117 Base-Backbone interact. energy: 0.941 local terms energy: -123.818553 where: bonds (distance) C4'-P energy: -37.279 bonds (distance) P-C4' energy: -38.550 flat angles C4'-P-C4' energy: -34.399 flat angles P-C4'-P energy: -15.958 tors. eta vs tors. theta energy: 2.368 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 489 Temperature: 0.900000 Total energy: -688.318937 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -688.318937 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -688.318937 (E_RNA) where: Base-Base interactions energy: -475.729 where: short stacking energy: -197.185 Base-Backbone interact. energy: -1.518 local terms energy: -211.071751 where: bonds (distance) C4'-P energy: -38.627 bonds (distance) P-C4' energy: -40.904 flat angles C4'-P-C4' energy: -44.732 flat angles P-C4'-P energy: -29.444 tors. eta vs tors. theta energy: -57.364 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 489 Temperature: 0.950000 Total energy: -684.087491 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -684.087491 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -684.087491 (E_RNA) where: Base-Base interactions energy: -467.804 where: short stacking energy: -204.129 Base-Backbone interact. energy: -1.342 local terms energy: -214.940884 where: bonds (distance) C4'-P energy: -42.914 bonds (distance) P-C4' energy: -35.483 flat angles C4'-P-C4' energy: -48.259 flat angles P-C4'-P energy: -30.015 tors. eta vs tors. theta energy: -58.269 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: 7 ===================================== Write number: 489 Temperature: 1.000000 Total energy: -669.227851 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -669.227851 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -669.227851 (E_RNA) where: Base-Base interactions energy: -470.621 where: short stacking energy: -193.544 Base-Backbone interact. energy: 0.275 local terms energy: -198.882599 where: bonds (distance) C4'-P energy: -42.960 bonds (distance) P-C4' energy: -38.012 flat angles C4'-P-C4' energy: -40.652 flat angles P-C4'-P energy: -20.112 tors. eta vs tors. theta energy: -57.146 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 489 Temperature: 1.050000 Total energy: -615.453845 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -615.453845 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -615.453845 (E_RNA) where: Base-Base interactions energy: -423.183 where: short stacking energy: -149.577 Base-Backbone interact. energy: -0.346 local terms energy: -191.925172 where: bonds (distance) C4'-P energy: -38.719 bonds (distance) P-C4' energy: -40.077 flat angles C4'-P-C4' energy: -40.283 flat angles P-C4'-P energy: -26.939 tors. eta vs tors. theta energy: -45.908 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: 6 ===================================== Write number: 489 Temperature: 1.100000 Total energy: -609.719764 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.719764 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.719764 (E_RNA) where: Base-Base interactions energy: -420.247 where: short stacking energy: -171.655 Base-Backbone interact. energy: 0.404 local terms energy: -189.876379 where: bonds (distance) C4'-P energy: -40.782 bonds (distance) P-C4' energy: -35.408 flat angles C4'-P-C4' energy: -38.944 flat angles P-C4'-P energy: -25.227 tors. eta vs tors. theta energy: -49.516 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: 6, replica: 2 ===================================== Write number: 489 Temperature: 1.150000 Total energy: -590.560136 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.560136 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.560136 (E_RNA) where: Base-Base interactions energy: -392.839 where: short stacking energy: -185.547 Base-Backbone interact. energy: -0.155 local terms energy: -197.565921 where: bonds (distance) C4'-P energy: -32.385 bonds (distance) P-C4' energy: -39.947 flat angles C4'-P-C4' energy: -37.864 flat angles P-C4'-P energy: -26.400 tors. eta vs tors. theta energy: -60.969 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: 7, replica: 1 ===================================== Write number: 489 Temperature: 1.200000 Total energy: -440.718664 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -440.718664 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -440.718664 (E_RNA) where: Base-Base interactions energy: -291.124 where: short stacking energy: -131.359 Base-Backbone interact. energy: 0.519 local terms energy: -150.113698 where: bonds (distance) C4'-P energy: -35.532 bonds (distance) P-C4' energy: -32.283 flat angles C4'-P-C4' energy: -29.734 flat angles P-C4'-P energy: -19.028 tors. eta vs tors. theta energy: -33.536 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: 8 ===================================== Write number: 489 Temperature: 1.250000 Total energy: -447.392388 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -447.392388 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -447.392388 (E_RNA) where: Base-Base interactions energy: -296.096 where: short stacking energy: -128.145 Base-Backbone interact. energy: 1.455 local terms energy: -152.750940 where: bonds (distance) C4'-P energy: -37.229 bonds (distance) P-C4' energy: -38.407 flat angles C4'-P-C4' energy: -33.389 flat angles P-C4'-P energy: -17.921 tors. eta vs tors. theta energy: -25.805 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 489 Temperature: 1.300000 Total energy: -293.153421 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -293.153421 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -293.153421 (E_RNA) where: Base-Base interactions energy: -155.675 where: short stacking energy: -78.862 Base-Backbone interact. energy: -0.574 local terms energy: -136.904340 where: bonds (distance) C4'-P energy: -33.966 bonds (distance) P-C4' energy: -32.133 flat angles C4'-P-C4' energy: -35.493 flat angles P-C4'-P energy: -24.371 tors. eta vs tors. theta energy: -10.940 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: 10, replica: 10 ===================================== Write number: 489 Temperature: 1.350000 Total energy: -183.569712 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -183.569712 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -183.569712 (E_RNA) where: Base-Base interactions energy: -60.492 where: short stacking energy: -55.629 Base-Backbone interact. energy: -0.157 local terms energy: -122.921571 where: bonds (distance) C4'-P energy: -41.427 bonds (distance) P-C4' energy: -43.161 flat angles C4'-P-C4' energy: -29.797 flat angles P-C4'-P energy: -12.911 tors. eta vs tors. theta energy: 4.375 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: 3 ===================================== Write number: 490 Temperature: 0.900000 Total energy: -691.918931 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -691.918931 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -691.918931 (E_RNA) where: Base-Base interactions energy: -466.224 where: short stacking energy: -204.992 Base-Backbone interact. energy: -2.125 local terms energy: -223.569860 where: bonds (distance) C4'-P energy: -42.807 bonds (distance) P-C4' energy: -37.508 flat angles C4'-P-C4' energy: -48.754 flat angles P-C4'-P energy: -35.265 tors. eta vs tors. theta energy: -59.235 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 490 Temperature: 0.950000 Total energy: -680.290472 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -680.290472 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -680.290472 (E_RNA) where: Base-Base interactions energy: -460.694 where: short stacking energy: -193.500 Base-Backbone interact. energy: -0.915 local terms energy: -218.681425 where: bonds (distance) C4'-P energy: -40.797 bonds (distance) P-C4' energy: -40.912 flat angles C4'-P-C4' energy: -44.161 flat angles P-C4'-P energy: -32.494 tors. eta vs tors. theta energy: -60.318 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 490 Temperature: 1.000000 Total energy: -685.016811 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -685.016811 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -685.016811 (E_RNA) where: Base-Base interactions energy: -476.812 where: short stacking energy: -210.629 Base-Backbone interact. energy: -0.421 local terms energy: -207.783839 where: bonds (distance) C4'-P energy: -34.858 bonds (distance) P-C4' energy: -31.339 flat angles C4'-P-C4' energy: -43.838 flat angles P-C4'-P energy: -36.267 tors. eta vs tors. theta energy: -61.483 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 490 Temperature: 1.050000 Total energy: -611.101170 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.101170 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.101170 (E_RNA) where: Base-Base interactions energy: -412.702 where: short stacking energy: -168.144 Base-Backbone interact. energy: 0.660 local terms energy: -199.059094 where: bonds (distance) C4'-P energy: -42.843 bonds (distance) P-C4' energy: -40.952 flat angles C4'-P-C4' energy: -43.608 flat angles P-C4'-P energy: -22.023 tors. eta vs tors. theta energy: -49.633 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 490 Temperature: 1.100000 Total energy: -623.483018 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -623.483018 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -623.483018 (E_RNA) where: Base-Base interactions energy: -428.331 where: short stacking energy: -195.104 Base-Backbone interact. energy: -0.064 local terms energy: -195.087945 where: bonds (distance) C4'-P energy: -26.394 bonds (distance) P-C4' energy: -41.692 flat angles C4'-P-C4' energy: -38.800 flat angles P-C4'-P energy: -28.890 tors. eta vs tors. theta energy: -59.311 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: 2 ===================================== Write number: 490 Temperature: 1.150000 Total energy: -546.938914 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.938914 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.938914 (E_RNA) where: Base-Base interactions energy: -346.196 where: short stacking energy: -154.053 Base-Backbone interact. energy: -0.595 local terms energy: -200.148544 where: bonds (distance) C4'-P energy: -32.011 bonds (distance) P-C4' energy: -42.383 flat angles C4'-P-C4' energy: -41.511 flat angles P-C4'-P energy: -28.915 tors. eta vs tors. theta energy: -55.329 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 490 Temperature: 1.200000 Total energy: -478.069383 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -478.069383 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -478.069383 (E_RNA) where: Base-Base interactions energy: -310.945 where: short stacking energy: -128.484 Base-Backbone interact. energy: -1.230 local terms energy: -165.893935 where: bonds (distance) C4'-P energy: -38.210 bonds (distance) P-C4' energy: -37.761 flat angles C4'-P-C4' energy: -35.971 flat angles P-C4'-P energy: -16.113 tors. eta vs tors. theta energy: -37.838 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: 1 ===================================== Write number: 490 Temperature: 1.250000 Total energy: -409.427011 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -409.427011 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -409.427011 (E_RNA) where: Base-Base interactions energy: -241.761 where: short stacking energy: -118.412 Base-Backbone interact. energy: -0.982 local terms energy: -166.684687 where: bonds (distance) C4'-P energy: -37.479 bonds (distance) P-C4' energy: -38.241 flat angles C4'-P-C4' energy: -33.427 flat angles P-C4'-P energy: -26.194 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: 9, replica: 5 ===================================== Write number: 490 Temperature: 1.300000 Total energy: -282.745073 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -282.745073 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -282.745073 (E_RNA) where: Base-Base interactions energy: -175.074 where: short stacking energy: -84.003 Base-Backbone interact. energy: 0.856 local terms energy: -108.526977 where: bonds (distance) C4'-P energy: -22.822 bonds (distance) P-C4' energy: -27.055 flat angles C4'-P-C4' energy: -35.059 flat angles P-C4'-P energy: -17.548 tors. eta vs tors. theta energy: -6.042 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 490 Temperature: 1.350000 Total energy: -166.607958 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -166.607958 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -166.607958 (E_RNA) where: Base-Base interactions energy: -64.998 where: short stacking energy: -52.789 Base-Backbone interact. energy: -0.440 local terms energy: -101.170234 where: bonds (distance) C4'-P energy: -29.455 bonds (distance) P-C4' energy: -32.830 flat angles C4'-P-C4' energy: -31.715 flat angles P-C4'-P energy: -12.456 tors. eta vs tors. theta energy: 5.286 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: 491 Temperature: 0.900000 Total energy: -706.918831 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -706.918831 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -706.918831 (E_RNA) where: Base-Base interactions energy: -483.632 where: short stacking energy: -203.425 Base-Backbone interact. energy: -1.154 local terms energy: -222.131957 where: bonds (distance) C4'-P energy: -36.967 bonds (distance) P-C4' energy: -45.263 flat angles C4'-P-C4' energy: -42.990 flat angles P-C4'-P energy: -34.305 tors. eta vs tors. theta energy: -62.606 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: 2, replica: 4 ===================================== Write number: 491 Temperature: 0.950000 Total energy: -682.278999 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -682.278999 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -682.278999 (E_RNA) where: Base-Base interactions energy: -468.854 where: short stacking energy: -196.283 Base-Backbone interact. energy: -1.482 local terms energy: -211.942573 where: bonds (distance) C4'-P energy: -30.925 bonds (distance) P-C4' energy: -41.068 flat angles C4'-P-C4' energy: -46.506 flat angles P-C4'-P energy: -34.474 tors. eta vs tors. theta energy: -58.969 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 491 Temperature: 1.000000 Total energy: -661.174025 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -661.174025 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -661.174025 (E_RNA) where: Base-Base interactions energy: -450.656 where: short stacking energy: -196.599 Base-Backbone interact. energy: -0.169 local terms energy: -210.349780 where: bonds (distance) C4'-P energy: -35.739 bonds (distance) P-C4' energy: -39.206 flat angles C4'-P-C4' energy: -42.027 flat angles P-C4'-P energy: -36.742 tors. eta vs tors. theta energy: -56.637 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 491 Temperature: 1.050000 Total energy: -614.903425 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -614.903425 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -614.903425 (E_RNA) where: Base-Base interactions energy: -417.641 where: short stacking energy: -176.341 Base-Backbone interact. energy: -0.530 local terms energy: -196.732469 where: bonds (distance) C4'-P energy: -33.921 bonds (distance) P-C4' energy: -42.194 flat angles C4'-P-C4' energy: -43.584 flat angles P-C4'-P energy: -25.062 tors. eta vs tors. theta energy: -51.971 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 491 Temperature: 1.100000 Total energy: -601.619747 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.619747 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.619747 (E_RNA) where: Base-Base interactions energy: -401.384 where: short stacking energy: -174.431 Base-Backbone interact. energy: -0.438 local terms energy: -199.798282 where: bonds (distance) C4'-P energy: -40.688 bonds (distance) P-C4' energy: -40.965 flat angles C4'-P-C4' energy: -40.198 flat angles P-C4'-P energy: -26.154 tors. eta vs tors. theta energy: -51.793 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: 8 ===================================== Write number: 491 Temperature: 1.150000 Total energy: -470.471760 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -470.471760 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -470.471760 (E_RNA) where: Base-Base interactions energy: -294.112 where: short stacking energy: -128.881 Base-Backbone interact. energy: -1.116 local terms energy: -175.243628 where: bonds (distance) C4'-P energy: -36.766 bonds (distance) P-C4' energy: -40.222 flat angles C4'-P-C4' energy: -41.340 flat angles P-C4'-P energy: -24.582 tors. eta vs tors. theta energy: -32.334 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 491 Temperature: 1.200000 Total energy: -531.701597 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.701597 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.701597 (E_RNA) where: Base-Base interactions energy: -368.911 where: short stacking energy: -147.967 Base-Backbone interact. energy: -0.566 local terms energy: -162.224604 where: bonds (distance) C4'-P energy: -28.707 bonds (distance) P-C4' energy: -28.117 flat angles C4'-P-C4' energy: -36.823 flat angles P-C4'-P energy: -16.570 tors. eta vs tors. theta energy: -52.008 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 491 Temperature: 1.250000 Total energy: -391.886172 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -391.886172 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -391.886172 (E_RNA) where: Base-Base interactions energy: -233.971 where: short stacking energy: -106.451 Base-Backbone interact. energy: -1.528 local terms energy: -156.387299 where: bonds (distance) C4'-P energy: -30.374 bonds (distance) P-C4' energy: -36.290 flat angles C4'-P-C4' energy: -40.699 flat angles P-C4'-P energy: -24.456 tors. eta vs tors. theta energy: -24.567 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 491 Temperature: 1.300000 Total energy: -278.580642 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -278.580642 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -278.580642 (E_RNA) where: Base-Base interactions energy: -142.967 where: short stacking energy: -80.929 Base-Backbone interact. energy: -1.259 local terms energy: -134.354680 where: bonds (distance) C4'-P energy: -35.397 bonds (distance) P-C4' energy: -38.031 flat angles C4'-P-C4' energy: -32.069 flat angles P-C4'-P energy: -18.558 tors. eta vs tors. theta energy: -10.301 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 491 Temperature: 1.350000 Total energy: -173.583863 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -173.583863 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -173.583863 (E_RNA) where: Base-Base interactions energy: -58.471 where: short stacking energy: -42.567 Base-Backbone interact. energy: 5.108 local terms energy: -120.221581 where: bonds (distance) C4'-P energy: -42.250 bonds (distance) P-C4' energy: -39.753 flat angles C4'-P-C4' energy: -33.756 flat angles P-C4'-P energy: -14.694 tors. eta vs tors. theta energy: 10.232 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 492 Temperature: 0.900000 Total energy: -714.970038 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -714.970038 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -714.970038 (E_RNA) where: Base-Base interactions energy: -486.495 where: short stacking energy: -197.408 Base-Backbone interact. energy: -1.093 local terms energy: -227.382208 where: bonds (distance) C4'-P energy: -44.477 bonds (distance) P-C4' energy: -41.696 flat angles C4'-P-C4' energy: -46.876 flat angles P-C4'-P energy: -33.834 tors. eta vs tors. theta energy: -60.500 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: 2, replica: 3 ===================================== Write number: 492 Temperature: 0.950000 Total energy: -678.781401 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -678.781401 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -678.781401 (E_RNA) where: Base-Base interactions energy: -457.097 where: short stacking energy: -201.755 Base-Backbone interact. energy: -0.892 local terms energy: -220.792872 where: bonds (distance) C4'-P energy: -47.531 bonds (distance) P-C4' energy: -33.102 flat angles C4'-P-C4' energy: -45.774 flat angles P-C4'-P energy: -29.950 tors. eta vs tors. theta energy: -64.437 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 492 Temperature: 1.000000 Total energy: -659.044836 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -659.044836 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -659.044836 (E_RNA) where: Base-Base interactions energy: -457.438 where: short stacking energy: -182.635 Base-Backbone interact. energy: -0.925 local terms energy: -200.681884 where: bonds (distance) C4'-P energy: -43.910 bonds (distance) P-C4' energy: -41.669 flat angles C4'-P-C4' energy: -39.497 flat angles P-C4'-P energy: -21.815 tors. eta vs tors. theta energy: -53.790 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 492 Temperature: 1.050000 Total energy: -618.440153 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -618.440153 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -618.440153 (E_RNA) where: Base-Base interactions energy: -412.945 where: short stacking energy: -176.478 Base-Backbone interact. energy: 0.316 local terms energy: -205.810731 where: bonds (distance) C4'-P energy: -42.243 bonds (distance) P-C4' energy: -36.443 flat angles C4'-P-C4' energy: -45.887 flat angles P-C4'-P energy: -27.374 tors. eta vs tors. theta energy: -53.864 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: 5, replica: 9 ===================================== Write number: 492 Temperature: 1.100000 Total energy: -612.886839 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -612.886839 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.886839 (E_RNA) where: Base-Base interactions energy: -421.928 where: short stacking energy: -175.639 Base-Backbone interact. energy: 1.287 local terms energy: -192.245323 where: bonds (distance) C4'-P energy: -38.100 bonds (distance) P-C4' energy: -40.015 flat angles C4'-P-C4' energy: -44.836 flat angles P-C4'-P energy: -23.508 tors. eta vs tors. theta energy: -45.787 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: 6, replica: 8 ===================================== Write number: 492 Temperature: 1.150000 Total energy: -462.808279 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -462.808279 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -462.808279 (E_RNA) where: Base-Base interactions energy: -288.026 where: short stacking energy: -135.927 Base-Backbone interact. energy: 0.337 local terms energy: -175.119144 where: bonds (distance) C4'-P energy: -39.588 bonds (distance) P-C4' energy: -38.145 flat angles C4'-P-C4' energy: -41.090 flat angles P-C4'-P energy: -30.588 tors. eta vs tors. theta energy: -25.707 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 492 Temperature: 1.200000 Total energy: -566.322934 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.322934 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.322934 (E_RNA) where: Base-Base interactions energy: -380.671 where: short stacking energy: -158.921 Base-Backbone interact. energy: -1.469 local terms energy: -184.182995 where: bonds (distance) C4'-P energy: -26.057 bonds (distance) P-C4' energy: -36.086 flat angles C4'-P-C4' energy: -47.199 flat angles P-C4'-P energy: -22.782 tors. eta vs tors. theta energy: -52.060 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 492 Temperature: 1.250000 Total energy: -408.489752 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -408.489752 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -408.489752 (E_RNA) where: Base-Base interactions energy: -255.079 where: short stacking energy: -117.217 Base-Backbone interact. energy: -1.415 local terms energy: -151.996440 where: bonds (distance) C4'-P energy: -33.801 bonds (distance) P-C4' energy: -37.482 flat angles C4'-P-C4' energy: -32.807 flat angles P-C4'-P energy: -25.561 tors. eta vs tors. theta energy: -22.345 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 492 Temperature: 1.300000 Total energy: -188.099254 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -188.099254 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -188.099254 (E_RNA) where: Base-Base interactions energy: -76.239 where: short stacking energy: -46.701 Base-Backbone interact. energy: -0.768 local terms energy: -111.092710 where: bonds (distance) C4'-P energy: -37.277 bonds (distance) P-C4' energy: -31.465 flat angles C4'-P-C4' energy: -33.901 flat angles P-C4'-P energy: -8.260 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: 10, replica: 5 ===================================== Write number: 492 Temperature: 1.350000 Total energy: -319.981567 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -319.981567 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -319.981567 (E_RNA) where: Base-Base interactions energy: -180.277 where: short stacking energy: -90.704 Base-Backbone interact. energy: -0.640 local terms energy: -139.064121 where: bonds (distance) C4'-P energy: -36.313 bonds (distance) P-C4' energy: -31.664 flat angles C4'-P-C4' energy: -36.064 flat angles P-C4'-P energy: -24.971 tors. eta vs tors. theta energy: -10.053 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: 4 ===================================== Write number: 493 Temperature: 0.900000 Total energy: -692.109215 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -692.109215 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -692.109215 (E_RNA) where: Base-Base interactions energy: -483.262 where: short stacking energy: -186.296 Base-Backbone interact. energy: -0.895 local terms energy: -207.951773 where: bonds (distance) C4'-P energy: -37.602 bonds (distance) P-C4' energy: -37.938 flat angles C4'-P-C4' energy: -48.541 flat angles P-C4'-P energy: -27.103 tors. eta vs tors. theta energy: -56.768 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: 493 Temperature: 0.950000 Total energy: -670.356659 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -670.356659 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -670.356659 (E_RNA) where: Base-Base interactions energy: -464.847 where: short stacking energy: -183.576 Base-Backbone interact. energy: -0.144 local terms energy: -205.365907 where: bonds (distance) C4'-P energy: -39.579 bonds (distance) P-C4' energy: -34.182 flat angles C4'-P-C4' energy: -41.576 flat angles P-C4'-P energy: -32.514 tors. eta vs tors. theta energy: -57.515 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 493 Temperature: 1.000000 Total energy: -663.366523 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -663.366523 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -663.366523 (E_RNA) where: Base-Base interactions energy: -456.515 where: short stacking energy: -202.385 Base-Backbone interact. energy: -0.231 local terms energy: -206.620827 where: bonds (distance) C4'-P energy: -38.227 bonds (distance) P-C4' energy: -35.967 flat angles C4'-P-C4' energy: -41.166 flat angles P-C4'-P energy: -32.528 tors. eta vs tors. theta energy: -58.734 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: 4, replica: 6 ===================================== Write number: 493 Temperature: 1.050000 Total energy: -637.121080 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -637.121080 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -637.121080 (E_RNA) where: Base-Base interactions energy: -450.999 where: short stacking energy: -182.646 Base-Backbone interact. energy: -0.411 local terms energy: -185.711355 where: bonds (distance) C4'-P energy: -33.320 bonds (distance) P-C4' energy: -33.497 flat angles C4'-P-C4' energy: -38.575 flat angles P-C4'-P energy: -25.218 tors. eta vs tors. theta energy: -55.102 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 493 Temperature: 1.100000 Total energy: -616.828133 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -616.828133 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -616.828133 (E_RNA) where: Base-Base interactions energy: -418.392 where: short stacking energy: -166.923 Base-Backbone interact. energy: -0.381 local terms energy: -198.055467 where: bonds (distance) C4'-P energy: -41.290 bonds (distance) P-C4' energy: -40.046 flat angles C4'-P-C4' energy: -41.574 flat angles P-C4'-P energy: -30.278 tors. eta vs tors. theta energy: -44.867 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 493 Temperature: 1.150000 Total energy: -564.531960 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.531960 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.531960 (E_RNA) where: Base-Base interactions energy: -380.874 where: short stacking energy: -149.526 Base-Backbone interact. energy: -0.779 local terms energy: -182.878865 where: bonds (distance) C4'-P energy: -31.399 bonds (distance) P-C4' energy: -32.610 flat angles C4'-P-C4' energy: -39.730 flat angles P-C4'-P energy: -23.570 tors. eta vs tors. theta energy: -55.571 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: 8 ===================================== Write number: 493 Temperature: 1.200000 Total energy: -496.749617 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -496.749617 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -496.749617 (E_RNA) where: Base-Base interactions energy: -326.955 where: short stacking energy: -124.242 Base-Backbone interact. energy: -1.029 local terms energy: -168.765639 where: bonds (distance) C4'-P energy: -36.293 bonds (distance) P-C4' energy: -33.850 flat angles C4'-P-C4' energy: -35.372 flat angles P-C4'-P energy: -30.350 tors. eta vs tors. theta energy: -32.900 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 493 Temperature: 1.250000 Total energy: -398.546813 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -398.546813 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -398.546813 (E_RNA) where: Base-Base interactions energy: -245.222 where: short stacking energy: -121.492 Base-Backbone interact. energy: -0.263 local terms energy: -153.062276 where: bonds (distance) C4'-P energy: -32.145 bonds (distance) P-C4' energy: -38.054 flat angles C4'-P-C4' energy: -31.371 flat angles P-C4'-P energy: -21.930 tors. eta vs tors. theta energy: -29.562 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: 9, replica: 10 ===================================== Write number: 493 Temperature: 1.300000 Total energy: -227.419091 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -227.419091 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -227.419091 (E_RNA) where: Base-Base interactions energy: -110.471 where: short stacking energy: -58.189 Base-Backbone interact. energy: -2.023 local terms energy: -114.925382 where: bonds (distance) C4'-P energy: -37.705 bonds (distance) P-C4' energy: -32.372 flat angles C4'-P-C4' energy: -27.774 flat angles P-C4'-P energy: -11.545 tors. eta vs tors. theta energy: -5.529 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 493 Temperature: 1.350000 Total energy: -299.972078 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -299.972078 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -299.972078 (E_RNA) where: Base-Base interactions energy: -181.583 where: short stacking energy: -87.638 Base-Backbone interact. energy: -0.951 local terms energy: -117.437365 where: bonds (distance) C4'-P energy: -34.792 bonds (distance) P-C4' energy: -35.624 flat angles C4'-P-C4' energy: -28.122 flat angles P-C4'-P energy: -12.856 tors. eta vs tors. theta energy: -6.043 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: 1, replica: 3 ===================================== Write number: 494 Temperature: 0.900000 Total energy: -694.460689 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -694.460689 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -694.460689 (E_RNA) where: Base-Base interactions energy: -473.773 where: short stacking energy: -185.297 Base-Backbone interact. energy: -1.591 local terms energy: -219.096535 where: bonds (distance) C4'-P energy: -39.899 bonds (distance) P-C4' energy: -42.463 flat angles C4'-P-C4' energy: -44.991 flat angles P-C4'-P energy: -30.016 tors. eta vs tors. theta energy: -61.728 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 494 Temperature: 0.950000 Total energy: -684.052003 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -684.052003 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -684.052003 (E_RNA) where: Base-Base interactions energy: -465.422 where: short stacking energy: -200.218 Base-Backbone interact. energy: -0.523 local terms energy: -218.106877 where: bonds (distance) C4'-P energy: -35.875 bonds (distance) P-C4' energy: -40.138 flat angles C4'-P-C4' energy: -46.086 flat angles P-C4'-P energy: -37.777 tors. eta vs tors. theta energy: -58.232 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: 494 Temperature: 1.000000 Total energy: -654.662499 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -654.662499 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -654.662499 (E_RNA) where: Base-Base interactions energy: -452.977 where: short stacking energy: -198.135 Base-Backbone interact. energy: -1.935 local terms energy: -199.750664 where: bonds (distance) C4'-P energy: -34.601 bonds (distance) P-C4' energy: -34.866 flat angles C4'-P-C4' energy: -43.332 flat angles P-C4'-P energy: -25.413 tors. eta vs tors. theta energy: -61.538 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: 494 Temperature: 1.050000 Total energy: -644.439426 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -644.439426 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -644.439426 (E_RNA) where: Base-Base interactions energy: -444.905 where: short stacking energy: -190.723 Base-Backbone interact. energy: -0.419 local terms energy: -199.115276 where: bonds (distance) C4'-P energy: -34.048 bonds (distance) P-C4' energy: -33.988 flat angles C4'-P-C4' energy: -46.931 flat angles P-C4'-P energy: -23.018 tors. eta vs tors. theta energy: -61.130 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: 9 ===================================== Write number: 494 Temperature: 1.100000 Total energy: -612.533726 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -612.533726 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.533726 (E_RNA) where: Base-Base interactions energy: -403.604 where: short stacking energy: -181.938 Base-Backbone interact. energy: -0.248 local terms energy: -208.682421 where: bonds (distance) C4'-P energy: -37.192 bonds (distance) P-C4' energy: -42.524 flat angles C4'-P-C4' energy: -41.927 flat angles P-C4'-P energy: -31.928 tors. eta vs tors. theta energy: -55.111 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 494 Temperature: 1.150000 Total energy: -598.384182 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.384182 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.384182 (E_RNA) where: Base-Base interactions energy: -395.983 where: short stacking energy: -194.508 Base-Backbone interact. energy: -0.739 local terms energy: -201.662203 where: bonds (distance) C4'-P energy: -36.198 bonds (distance) P-C4' energy: -36.440 flat angles C4'-P-C4' energy: -43.932 flat angles P-C4'-P energy: -25.078 tors. eta vs tors. theta energy: -60.015 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: 8 ===================================== Write number: 494 Temperature: 1.200000 Total energy: -519.218265 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.218265 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.218265 (E_RNA) where: Base-Base interactions energy: -348.243 where: short stacking energy: -145.852 Base-Backbone interact. energy: 2.311 local terms energy: -173.286171 where: bonds (distance) C4'-P energy: -37.308 bonds (distance) P-C4' energy: -41.778 flat angles C4'-P-C4' energy: -35.752 flat angles P-C4'-P energy: -21.714 tors. eta vs tors. theta energy: -36.735 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 494 Temperature: 1.250000 Total energy: -424.846569 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -424.846569 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -424.846569 (E_RNA) where: Base-Base interactions energy: -271.018 where: short stacking energy: -137.965 Base-Backbone interact. energy: -1.527 local terms energy: -152.302187 where: bonds (distance) C4'-P energy: -44.119 bonds (distance) P-C4' energy: -33.776 flat angles C4'-P-C4' energy: -32.844 flat angles P-C4'-P energy: -15.225 tors. eta vs tors. theta energy: -26.339 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 494 Temperature: 1.300000 Total energy: -301.266458 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -301.266458 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -301.266458 (E_RNA) where: Base-Base interactions energy: -163.384 where: short stacking energy: -74.738 Base-Backbone interact. energy: -0.718 local terms energy: -137.164375 where: bonds (distance) C4'-P energy: -35.520 bonds (distance) P-C4' energy: -37.355 flat angles C4'-P-C4' energy: -38.449 flat angles P-C4'-P energy: -21.307 tors. eta vs tors. theta energy: -4.533 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 494 Temperature: 1.350000 Total energy: -230.859695 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -230.859695 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -230.859695 (E_RNA) where: Base-Base interactions energy: -112.583 where: short stacking energy: -69.619 Base-Backbone interact. energy: -0.497 local terms energy: -117.779131 where: bonds (distance) C4'-P energy: -36.921 bonds (distance) P-C4' energy: -32.644 flat angles C4'-P-C4' energy: -23.322 flat angles P-C4'-P energy: -19.604 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: 1, replica: 3 ===================================== Write number: 495 Temperature: 0.900000 Total energy: -715.397498 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -715.397498 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -715.397498 (E_RNA) where: Base-Base interactions energy: -488.426 where: short stacking energy: -210.539 Base-Backbone interact. energy: -0.671 local terms energy: -226.301003 where: bonds (distance) C4'-P energy: -39.615 bonds (distance) P-C4' energy: -43.804 flat angles C4'-P-C4' energy: -47.470 flat angles P-C4'-P energy: -35.867 tors. eta vs tors. theta energy: -59.545 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 495 Temperature: 0.950000 Total energy: -671.885801 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -671.885801 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -671.885801 (E_RNA) where: Base-Base interactions energy: -461.223 where: short stacking energy: -186.748 Base-Backbone interact. energy: -0.879 local terms energy: -209.783812 where: bonds (distance) C4'-P energy: -38.366 bonds (distance) P-C4' energy: -39.610 flat angles C4'-P-C4' energy: -43.560 flat angles P-C4'-P energy: -34.533 tors. eta vs tors. theta energy: -53.715 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 495 Temperature: 1.000000 Total energy: -626.323466 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -626.323466 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -626.323466 (E_RNA) where: Base-Base interactions energy: -423.601 where: short stacking energy: -186.498 Base-Backbone interact. energy: -0.476 local terms energy: -202.246851 where: bonds (distance) C4'-P energy: -41.460 bonds (distance) P-C4' energy: -36.269 flat angles C4'-P-C4' energy: -41.023 flat angles P-C4'-P energy: -25.269 tors. eta vs tors. theta energy: -58.227 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 495 Temperature: 1.050000 Total energy: -606.120024 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.120024 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.120024 (E_RNA) where: Base-Base interactions energy: -411.661 where: short stacking energy: -166.566 Base-Backbone interact. energy: 0.789 local terms energy: -195.248338 where: bonds (distance) C4'-P energy: -40.506 bonds (distance) P-C4' energy: -37.845 flat angles C4'-P-C4' energy: -41.796 flat angles P-C4'-P energy: -31.546 tors. eta vs tors. theta energy: -43.556 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 495 Temperature: 1.100000 Total energy: -639.522976 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -639.522976 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -639.522976 (E_RNA) where: Base-Base interactions energy: -427.972 where: short stacking energy: -186.184 Base-Backbone interact. energy: 0.334 local terms energy: -211.884651 where: bonds (distance) C4'-P energy: -34.489 bonds (distance) P-C4' energy: -40.210 flat angles C4'-P-C4' energy: -49.085 flat angles P-C4'-P energy: -27.045 tors. eta vs tors. theta energy: -61.056 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 495 Temperature: 1.150000 Total energy: -586.837802 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.837802 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.837802 (E_RNA) where: Base-Base interactions energy: -389.066 where: short stacking energy: -174.164 Base-Backbone interact. energy: -0.686 local terms energy: -197.085763 where: bonds (distance) C4'-P energy: -38.180 bonds (distance) P-C4' energy: -40.404 flat angles C4'-P-C4' energy: -43.018 flat angles P-C4'-P energy: -20.708 tors. eta vs tors. theta energy: -54.775 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 495 Temperature: 1.200000 Total energy: -511.752667 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.752667 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.752667 (E_RNA) where: Base-Base interactions energy: -360.671 where: short stacking energy: -143.222 Base-Backbone interact. energy: -0.220 local terms energy: -150.862013 where: bonds (distance) C4'-P energy: -29.772 bonds (distance) P-C4' energy: -34.913 flat angles C4'-P-C4' energy: -38.243 flat angles P-C4'-P energy: -23.763 tors. eta vs tors. theta energy: -24.171 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: 1 ===================================== Write number: 495 Temperature: 1.250000 Total energy: -419.141252 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -419.141252 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -419.141252 (E_RNA) where: Base-Base interactions energy: -262.238 where: short stacking energy: -115.182 Base-Backbone interact. energy: -1.298 local terms energy: -155.605361 where: bonds (distance) C4'-P energy: -26.608 bonds (distance) P-C4' energy: -45.121 flat angles C4'-P-C4' energy: -38.125 flat angles P-C4'-P energy: -25.927 tors. eta vs tors. theta energy: -19.825 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 495 Temperature: 1.300000 Total energy: -298.291464 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -298.291464 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -298.291464 (E_RNA) where: Base-Base interactions energy: -162.548 where: short stacking energy: -81.895 Base-Backbone interact. energy: -0.718 local terms energy: -135.025420 where: bonds (distance) C4'-P energy: -32.840 bonds (distance) P-C4' energy: -37.119 flat angles C4'-P-C4' energy: -29.732 flat angles P-C4'-P energy: -25.243 tors. eta vs tors. theta energy: -10.091 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 495 Temperature: 1.350000 Total energy: -221.552766 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -221.552766 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -221.552766 (E_RNA) where: Base-Base interactions energy: -100.913 where: short stacking energy: -66.248 Base-Backbone interact. energy: -0.634 local terms energy: -120.005449 where: bonds (distance) C4'-P energy: -34.534 bonds (distance) P-C4' energy: -43.398 flat angles C4'-P-C4' energy: -24.617 flat angles P-C4'-P energy: -17.257 tors. eta vs tors. theta energy: -0.199 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: 4 ===================================== Write number: 496 Temperature: 0.900000 Total energy: -691.334001 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -691.334001 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -691.334001 (E_RNA) where: Base-Base interactions energy: -474.966 where: short stacking energy: -196.263 Base-Backbone interact. energy: -2.915 local terms energy: -213.452707 where: bonds (distance) C4'-P energy: -35.161 bonds (distance) P-C4' energy: -39.590 flat angles C4'-P-C4' energy: -46.262 flat angles P-C4'-P energy: -33.820 tors. eta vs tors. theta energy: -58.620 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 496 Temperature: 0.950000 Total energy: -693.663791 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -693.663791 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -693.663791 (E_RNA) where: Base-Base interactions energy: -482.056 where: short stacking energy: -202.504 Base-Backbone interact. energy: -0.699 local terms energy: -210.909368 where: bonds (distance) C4'-P energy: -38.477 bonds (distance) P-C4' energy: -40.207 flat angles C4'-P-C4' energy: -43.998 flat angles P-C4'-P energy: -29.190 tors. eta vs tors. theta energy: -59.037 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 496 Temperature: 1.000000 Total energy: -636.036619 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -636.036619 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -636.036619 (E_RNA) where: Base-Base interactions energy: -427.283 where: short stacking energy: -194.711 Base-Backbone interact. energy: -0.868 local terms energy: -207.885616 where: bonds (distance) C4'-P energy: -43.920 bonds (distance) P-C4' energy: -35.692 flat angles C4'-P-C4' energy: -39.700 flat angles P-C4'-P energy: -28.300 tors. eta vs tors. theta energy: -60.273 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 496 Temperature: 1.050000 Total energy: -627.401990 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -627.401990 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -627.401990 (E_RNA) where: Base-Base interactions energy: -431.051 where: short stacking energy: -190.196 Base-Backbone interact. energy: 0.327 local terms energy: -196.678070 where: bonds (distance) C4'-P energy: -36.022 bonds (distance) P-C4' energy: -40.426 flat angles C4'-P-C4' energy: -39.807 flat angles P-C4'-P energy: -22.802 tors. eta vs tors. theta energy: -57.621 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 496 Temperature: 1.100000 Total energy: -636.751052 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -636.751052 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -636.751052 (E_RNA) where: Base-Base interactions energy: -445.435 where: short stacking energy: -192.025 Base-Backbone interact. energy: 0.619 local terms energy: -191.935007 where: bonds (distance) C4'-P energy: -35.418 bonds (distance) P-C4' energy: -40.155 flat angles C4'-P-C4' energy: -33.700 flat angles P-C4'-P energy: -24.218 tors. eta vs tors. theta energy: -58.445 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: 2 ===================================== Write number: 496 Temperature: 1.150000 Total energy: -579.962954 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.962954 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.962954 (E_RNA) where: Base-Base interactions energy: -387.628 where: short stacking energy: -172.351 Base-Backbone interact. energy: -0.775 local terms energy: -191.560228 where: bonds (distance) C4'-P energy: -32.543 bonds (distance) P-C4' energy: -30.561 flat angles C4'-P-C4' energy: -36.950 flat angles P-C4'-P energy: -33.673 tors. eta vs tors. theta energy: -57.834 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: 1 ===================================== Write number: 496 Temperature: 1.200000 Total energy: -432.199790 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -432.199790 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -432.199790 (E_RNA) where: Base-Base interactions energy: -261.698 where: short stacking energy: -112.695 Base-Backbone interact. energy: -1.470 local terms energy: -169.031143 where: bonds (distance) C4'-P energy: -39.047 bonds (distance) P-C4' energy: -37.751 flat angles C4'-P-C4' energy: -39.531 flat angles P-C4'-P energy: -30.288 tors. eta vs tors. theta energy: -22.414 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: 8 ===================================== Write number: 496 Temperature: 1.250000 Total energy: -475.492981 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -475.492981 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -475.492981 (E_RNA) where: Base-Base interactions energy: -315.682 where: short stacking energy: -131.436 Base-Backbone interact. energy: 0.448 local terms energy: -160.259540 where: bonds (distance) C4'-P energy: -35.640 bonds (distance) P-C4' energy: -37.685 flat angles C4'-P-C4' energy: -29.231 flat angles P-C4'-P energy: -26.319 tors. eta vs tors. theta energy: -31.384 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: 10 ===================================== Write number: 496 Temperature: 1.300000 Total energy: -255.234049 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -255.234049 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -255.234049 (E_RNA) where: Base-Base interactions energy: -105.448 where: short stacking energy: -78.917 Base-Backbone interact. energy: -0.573 local terms energy: -149.212844 where: bonds (distance) C4'-P energy: -39.109 bonds (distance) P-C4' energy: -32.000 flat angles C4'-P-C4' energy: -36.566 flat angles P-C4'-P energy: -27.920 tors. eta vs tors. theta energy: -13.618 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 496 Temperature: 1.350000 Total energy: -266.370142 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -266.370142 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -266.370142 (E_RNA) where: Base-Base interactions energy: -147.532 where: short stacking energy: -71.949 Base-Backbone interact. energy: -0.253 local terms energy: -118.584832 where: bonds (distance) C4'-P energy: -36.313 bonds (distance) P-C4' energy: -36.297 flat angles C4'-P-C4' energy: -33.289 flat angles P-C4'-P energy: -19.234 tors. eta vs tors. theta energy: 6.548 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: 1, replica: 4 ===================================== Write number: 497 Temperature: 0.900000 Total energy: -696.468124 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -696.468124 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -696.468124 (E_RNA) where: Base-Base interactions energy: -467.786 where: short stacking energy: -207.330 Base-Backbone interact. energy: 0.498 local terms energy: -229.180257 where: bonds (distance) C4'-P energy: -44.015 bonds (distance) P-C4' energy: -46.523 flat angles C4'-P-C4' energy: -45.476 flat angles P-C4'-P energy: -34.295 tors. eta vs tors. theta energy: -58.871 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: 3 ===================================== Write number: 497 Temperature: 0.950000 Total energy: -672.591212 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -672.591212 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -672.591212 (E_RNA) where: Base-Base interactions energy: -458.701 where: short stacking energy: -188.585 Base-Backbone interact. energy: -2.398 local terms energy: -211.492318 where: bonds (distance) C4'-P energy: -36.422 bonds (distance) P-C4' energy: -39.578 flat angles C4'-P-C4' energy: -36.835 flat angles P-C4'-P energy: -34.564 tors. eta vs tors. theta energy: -64.093 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: 3, replica: 6 ===================================== Write number: 497 Temperature: 1.000000 Total energy: -637.296435 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -637.296435 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -637.296435 (E_RNA) where: Base-Base interactions energy: -420.260 where: short stacking energy: -179.469 Base-Backbone interact. energy: -2.065 local terms energy: -214.971499 where: bonds (distance) C4'-P energy: -38.786 bonds (distance) P-C4' energy: -41.059 flat angles C4'-P-C4' energy: -45.351 flat angles P-C4'-P energy: -34.870 tors. eta vs tors. theta energy: -54.906 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 497 Temperature: 1.050000 Total energy: -617.952734 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -617.952734 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -617.952734 (E_RNA) where: Base-Base interactions energy: -420.172 where: short stacking energy: -173.847 Base-Backbone interact. energy: -0.379 local terms energy: -197.401637 where: bonds (distance) C4'-P energy: -41.671 bonds (distance) P-C4' energy: -32.626 flat angles C4'-P-C4' energy: -44.568 flat angles P-C4'-P energy: -21.848 tors. eta vs tors. theta energy: -56.688 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: 7 ===================================== Write number: 497 Temperature: 1.100000 Total energy: -633.633495 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -633.633495 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -633.633495 (E_RNA) where: Base-Base interactions energy: -435.876 where: short stacking energy: -195.212 Base-Backbone interact. energy: 1.145 local terms energy: -198.902894 where: bonds (distance) C4'-P energy: -33.762 bonds (distance) P-C4' energy: -37.569 flat angles C4'-P-C4' energy: -40.723 flat angles P-C4'-P energy: -25.936 tors. eta vs tors. theta energy: -60.912 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: 497 Temperature: 1.150000 Total energy: -572.736615 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.736615 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.736615 (E_RNA) where: Base-Base interactions energy: -383.262 where: short stacking energy: -178.904 Base-Backbone interact. energy: -1.042 local terms energy: -188.432747 where: bonds (distance) C4'-P energy: -35.315 bonds (distance) P-C4' energy: -25.885 flat angles C4'-P-C4' energy: -45.696 flat angles P-C4'-P energy: -27.312 tors. eta vs tors. theta energy: -54.224 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 497 Temperature: 1.200000 Total energy: -442.474371 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -442.474371 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -442.474371 (E_RNA) where: Base-Base interactions energy: -282.328 where: short stacking energy: -137.599 Base-Backbone interact. energy: 1.259 local terms energy: -161.406177 where: bonds (distance) C4'-P energy: -34.411 bonds (distance) P-C4' energy: -37.508 flat angles C4'-P-C4' energy: -30.062 flat angles P-C4'-P energy: -26.410 tors. eta vs tors. theta energy: -33.016 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: 8, replica: 8 ===================================== Write number: 497 Temperature: 1.250000 Total energy: -463.253825 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -463.253825 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -463.253825 (E_RNA) where: Base-Base interactions energy: -311.882 where: short stacking energy: -125.016 Base-Backbone interact. energy: -0.844 local terms energy: -150.527662 where: bonds (distance) C4'-P energy: -34.928 bonds (distance) P-C4' energy: -32.204 flat angles C4'-P-C4' energy: -39.828 flat angles P-C4'-P energy: -15.773 tors. eta vs tors. theta energy: -27.795 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: 10 ===================================== Write number: 497 Temperature: 1.300000 Total energy: -216.114790 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -216.114790 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -216.114790 (E_RNA) where: Base-Base interactions energy: -80.242 where: short stacking energy: -56.560 Base-Backbone interact. energy: -1.132 local terms energy: -134.741010 where: bonds (distance) C4'-P energy: -38.088 bonds (distance) P-C4' energy: -40.009 flat angles C4'-P-C4' energy: -36.148 flat angles P-C4'-P energy: -21.072 tors. eta vs tors. theta energy: 0.576 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 497 Temperature: 1.350000 Total energy: -280.820893 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -280.820893 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -280.820893 (E_RNA) where: Base-Base interactions energy: -150.552 where: short stacking energy: -81.962 Base-Backbone interact. energy: -0.481 local terms energy: -129.788201 where: bonds (distance) C4'-P energy: -37.218 bonds (distance) P-C4' energy: -22.365 flat angles C4'-P-C4' energy: -39.335 flat angles P-C4'-P energy: -23.170 tors. eta vs tors. theta energy: -7.701 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: 498 Temperature: 0.900000 Total energy: -690.546872 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -690.546872 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -690.546872 (E_RNA) where: Base-Base interactions energy: -469.764 where: short stacking energy: -202.506 Base-Backbone interact. energy: -1.290 local terms energy: -219.493524 where: bonds (distance) C4'-P energy: -33.037 bonds (distance) P-C4' energy: -42.156 flat angles C4'-P-C4' energy: -46.851 flat angles P-C4'-P energy: -33.834 tors. eta vs tors. theta energy: -63.615 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 498 Temperature: 0.950000 Total energy: -692.624647 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -692.624647 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -692.624647 (E_RNA) where: Base-Base interactions energy: -469.963 where: short stacking energy: -213.562 Base-Backbone interact. energy: 0.077 local terms energy: -222.738532 where: bonds (distance) C4'-P energy: -39.061 bonds (distance) P-C4' energy: -43.482 flat angles C4'-P-C4' energy: -46.708 flat angles P-C4'-P energy: -31.955 tors. eta vs tors. theta energy: -61.532 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: 6 ===================================== Write number: 498 Temperature: 1.000000 Total energy: -633.878859 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -633.878859 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -633.878859 (E_RNA) where: Base-Base interactions energy: -449.795 where: short stacking energy: -192.694 Base-Backbone interact. energy: -0.185 local terms energy: -183.898880 where: bonds (distance) C4'-P energy: -36.792 bonds (distance) P-C4' energy: -31.637 flat angles C4'-P-C4' energy: -44.208 flat angles P-C4'-P energy: -19.768 tors. eta vs tors. theta energy: -51.493 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 498 Temperature: 1.050000 Total energy: -607.189480 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.189480 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.189480 (E_RNA) where: Base-Base interactions energy: -425.307 where: short stacking energy: -176.859 Base-Backbone interact. energy: -0.274 local terms energy: -181.608303 where: bonds (distance) C4'-P energy: -37.919 bonds (distance) P-C4' energy: -43.610 flat angles C4'-P-C4' energy: -35.977 flat angles P-C4'-P energy: -16.288 tors. eta vs tors. theta energy: -47.815 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: 5, replica: 7 ===================================== Write number: 498 Temperature: 1.100000 Total energy: -624.211663 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -624.211663 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -624.211663 (E_RNA) where: Base-Base interactions energy: -427.414 where: short stacking energy: -190.365 Base-Backbone interact. energy: -0.832 local terms energy: -195.965611 where: bonds (distance) C4'-P energy: -33.522 bonds (distance) P-C4' energy: -43.006 flat angles C4'-P-C4' energy: -41.548 flat angles P-C4'-P energy: -26.637 tors. eta vs tors. theta energy: -51.252 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 498 Temperature: 1.150000 Total energy: -578.796186 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.796186 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.796186 (E_RNA) where: Base-Base interactions energy: -374.948 where: short stacking energy: -166.822 Base-Backbone interact. energy: -0.269 local terms energy: -203.578978 where: bonds (distance) C4'-P energy: -35.098 bonds (distance) P-C4' energy: -42.144 flat angles C4'-P-C4' energy: -42.131 flat angles P-C4'-P energy: -25.392 tors. eta vs tors. theta energy: -58.815 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 498 Temperature: 1.200000 Total energy: -471.531000 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -471.531000 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -471.531000 (E_RNA) where: Base-Base interactions energy: -300.471 where: short stacking energy: -138.116 Base-Backbone interact. energy: -0.526 local terms energy: -170.534006 where: bonds (distance) C4'-P energy: -38.236 bonds (distance) P-C4' energy: -41.852 flat angles C4'-P-C4' energy: -32.272 flat angles P-C4'-P energy: -28.139 tors. eta vs tors. theta energy: -30.035 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 498 Temperature: 1.250000 Total energy: -400.234412 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -400.234412 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -400.234412 (E_RNA) where: Base-Base interactions energy: -231.294 where: short stacking energy: -122.162 Base-Backbone interact. energy: -0.191 local terms energy: -168.749440 where: bonds (distance) C4'-P energy: -44.144 bonds (distance) P-C4' energy: -38.334 flat angles C4'-P-C4' energy: -39.955 flat angles P-C4'-P energy: -27.051 tors. eta vs tors. theta energy: -19.266 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: 5 ===================================== Write number: 498 Temperature: 1.300000 Total energy: -293.645097 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -293.645097 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -293.645097 (E_RNA) where: Base-Base interactions energy: -153.405 where: short stacking energy: -86.713 Base-Backbone interact. energy: -0.588 local terms energy: -139.652137 where: bonds (distance) C4'-P energy: -35.164 bonds (distance) P-C4' energy: -44.012 flat angles C4'-P-C4' energy: -27.171 flat angles P-C4'-P energy: -24.643 tors. eta vs tors. theta energy: -8.662 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 498 Temperature: 1.350000 Total energy: -181.164568 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -181.164568 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -181.164568 (E_RNA) where: Base-Base interactions energy: -61.612 where: short stacking energy: -53.376 Base-Backbone interact. energy: 0.074 local terms energy: -119.626231 where: bonds (distance) C4'-P energy: -25.438 bonds (distance) P-C4' energy: -39.063 flat angles C4'-P-C4' energy: -31.797 flat angles P-C4'-P energy: -26.178 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) out arg RESULTS//1/repRP17-81e048d7_01 DONE DONE DONE DONE DONE DONE DONE DONE DONE DONE DONE DONE DONE DONE DONE DONE DONE DONE DONE DONE ================================== temp. level: 1, replica: 3 ===================================== Write number: 499 Temperature: 0.900000 Total energy: -692.213160 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -692.213160 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -692.213160 (E_RNA) where: Base-Base interactions energy: -462.565 where: short stacking energy: -193.730 Base-Backbone interact. energy: -3.666 local terms energy: -225.982361 where: bonds (distance) C4'-P energy: -41.496 bonds (distance) P-C4' energy: -45.236 flat angles C4'-P-C4' energy: -45.280 flat angles P-C4'-P energy: -30.798 tors. eta vs tors. theta energy: -63.173 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: 4 ===================================== Write number: 499 Temperature: 0.950000 Total energy: -683.309242 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -683.309242 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -683.309242 (E_RNA) where: Base-Base interactions energy: -472.752 where: short stacking energy: -202.677 Base-Backbone interact. energy: -0.273 local terms energy: -210.284584 where: bonds (distance) C4'-P energy: -38.186 bonds (distance) P-C4' energy: -39.620 flat angles C4'-P-C4' energy: -44.792 flat angles P-C4'-P energy: -28.261 tors. eta vs tors. theta energy: -59.425 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 499 Temperature: 1.000000 Total energy: -612.976684 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -612.976684 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.976684 (E_RNA) where: Base-Base interactions energy: -413.501 where: short stacking energy: -177.411 Base-Backbone interact. energy: -2.679 local terms energy: -196.796627 where: bonds (distance) C4'-P energy: -37.833 bonds (distance) P-C4' energy: -38.053 flat angles C4'-P-C4' energy: -38.023 flat angles P-C4'-P energy: -32.596 tors. eta vs tors. theta energy: -50.291 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: 4, replica: 9 ===================================== Write number: 499 Temperature: 1.050000 Total energy: -635.106190 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -635.106190 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -635.106190 (E_RNA) where: Base-Base interactions energy: -430.817 where: short stacking energy: -171.781 Base-Backbone interact. energy: -0.400 local terms energy: -203.888937 where: bonds (distance) C4'-P energy: -39.017 bonds (distance) P-C4' energy: -42.676 flat angles C4'-P-C4' energy: -42.349 flat angles P-C4'-P energy: -25.450 tors. eta vs tors. theta energy: -54.396 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 499 Temperature: 1.100000 Total energy: -606.300455 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.300455 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.300455 (E_RNA) where: Base-Base interactions energy: -414.801 where: short stacking energy: -176.769 Base-Backbone interact. energy: -0.278 local terms energy: -191.221686 where: bonds (distance) C4'-P energy: -33.908 bonds (distance) P-C4' energy: -37.446 flat angles C4'-P-C4' energy: -44.579 flat angles P-C4'-P energy: -25.571 tors. eta vs tors. theta energy: -49.718 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 499 Temperature: 1.150000 Total energy: -577.206729 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.206729 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.206729 (E_RNA) where: Base-Base interactions energy: -376.919 where: short stacking energy: -168.785 Base-Backbone interact. energy: -0.154 local terms energy: -200.133519 where: bonds (distance) C4'-P energy: -35.567 bonds (distance) P-C4' energy: -32.410 flat angles C4'-P-C4' energy: -51.172 flat angles P-C4'-P energy: -23.804 tors. eta vs tors. theta energy: -57.181 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 499 Temperature: 1.200000 Total energy: -476.391382 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -476.391382 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -476.391382 (E_RNA) where: Base-Base interactions energy: -306.528 where: short stacking energy: -136.328 Base-Backbone interact. energy: 0.652 local terms energy: -170.515677 where: bonds (distance) C4'-P energy: -40.216 bonds (distance) P-C4' energy: -37.941 flat angles C4'-P-C4' energy: -29.619 flat angles P-C4'-P energy: -29.260 tors. eta vs tors. theta energy: -33.480 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: 8, replica: 1 ===================================== Write number: 499 Temperature: 1.250000 Total energy: -395.315815 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -395.315815 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -395.315815 (E_RNA) where: Base-Base interactions energy: -234.883 where: short stacking energy: -99.929 Base-Backbone interact. energy: 0.314 local terms energy: -160.746836 where: bonds (distance) C4'-P energy: -43.595 bonds (distance) P-C4' energy: -40.392 flat angles C4'-P-C4' energy: -38.739 flat angles P-C4'-P energy: -24.663 tors. eta vs tors. theta energy: -13.358 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: 9, replica: 5 ===================================== Write number: 499 Temperature: 1.300000 Total energy: -337.331057 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -337.331057 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -337.331057 (E_RNA) where: Base-Base interactions energy: -211.255 where: short stacking energy: -102.519 Base-Backbone interact. energy: 0.468 local terms energy: -126.544170 where: bonds (distance) C4'-P energy: -29.585 bonds (distance) P-C4' energy: -35.207 flat angles C4'-P-C4' energy: -28.629 flat angles P-C4'-P energy: -21.234 tors. eta vs tors. theta energy: -11.889 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 499 Temperature: 1.350000 Total energy: -184.013873 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -184.013873 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -184.013873 (E_RNA) where: Base-Base interactions energy: -72.314 where: short stacking energy: -52.754 Base-Backbone interact. energy: -0.281 local terms energy: -111.418806 where: bonds (distance) C4'-P energy: -23.453 bonds (distance) P-C4' energy: -36.288 flat angles C4'-P-C4' energy: -33.742 flat angles P-C4'-P energy: -20.559 tors. eta vs tors. theta energy: 2.624 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) DONE DONE DONE DONE DONE DONE DONE DONE DONE DONE DONE DONE DONE DONE